diff --git a/.directory b/.directory deleted file mode 100644 index 2b38e4c30..000000000 --- a/.directory +++ /dev/null @@ -1,6 +0,0 @@ -[Dolphin] -Timestamp=2016,11,16,13,25,9 -Version=3 - -[Settings] -HiddenFilesShown=true diff --git a/.githooks/pre-commit b/.githooks/pre-commit index 8d4820092..20ef94a42 100755 --- a/.githooks/pre-commit +++ b/.githooks/pre-commit @@ -16,6 +16,13 @@ # Check the number and total size of files about to be commited #=================================================================================================================================== +# Executables, command -v is safe with sh +BN_EXE=$(command -v basename) +DU_EXE=$(command -v du) +GIT_EXE=$(command -v git) +LS_EXE=$(command -v ls) +TR_EXE=$(command -v tr) + # Check if override is requested if [ "$GIT_OVERRIDE_LIMITS" = "1" ]; then echo 'Detected "GIT_OVERRIDE_LIMITS=1", overriding pre-commit check ...' @@ -30,20 +37,29 @@ SIZETOTALLIMIT=1000000 SIZETOTALWARN=100000 # Number of existing files plus 100 -NUMBERLIMIT=$(git ls-tree --full-tree -r --name-only HEAD | wc -l) +NUMBERLIMIT=$($GIT_EXE ls-tree --full-tree -r --name-only HEAD | wc -l) NUMBERLIMIT=$(($NUMBERLIMIT + 100)) NUMBERWARN=100 # Local variables ERROR=0 -FILEWARN=0 FILEERR=0 +FILEWARN=0 FILESUM=0 +FILESUMERR=0 +FILESUMWARN=0 +EXEERR=0 +TABERR=0 + +EXELINE='' +TABLINE='' +SIZEWARNLINE='' +SIZEDENYLINE='' # Check if file is opened in a terminal if test -t 1; then # Check if terminal supports color - NbrOfColors=$(which tput > /dev/null && tput colors) + NbrOfColors=$(command -v tput > /dev/null && tput colors) if test -n "$NbrOfColors" && test "$NbrOfColors" -ge 8; then NC="$(tput sgr0)" RED="$(tput setaf 1)" @@ -53,13 +69,14 @@ if test -t 1; then fi # Get a list of all staged files -CHANGED=$(git diff --staged --name-only) +CHANGED=$($GIT_EXE diff --staged --name-only) # Check if any changes are present if [ -n "$CHANGED" ]; then # Sort found files by size (-S) in reverse ordering (-r) - SORTED=$(ls -Shsr "$CHANGED" 2> /dev/null) - NUMBER=$(git diff --staged --numstat | wc -l) + CHANGED=$(echo "$CHANGED" | $TR_EXE '\n' ' ') + SORTED=$($LS_EXE --sort=size -r $CHANGED 2> /dev/null) + NUMBER=$($GIT_EXE diff --staged --numstat | wc -l) # Check the number of files if [ "$NUMBER" -ge "$NUMBERLIMIT" ]; then @@ -71,11 +88,13 @@ if [ -n "$CHANGED" ]; then # Loop over all changes for file in $SORTED; do + # Check if path is a file that exists + # -f True if FILE exists and is a regular file. if [ -f "$file" ]; then # -b, --bytes equivalent to '--apparent-size --block-size=1' - LINE=$(du -h "$file") - FILESIZE=$(du -b "$file" | cut -d ' ' -f1) # this is a tab, not a white space + LINE=$($LS_EXE -alhs "$file") + FILESIZE=$($DU_EXE -b "$file" | cut -d ' ' -f1) # this is a tab, not a white space # Sum up the total file sizes FILESUM=$(($FILESUM + $FILESIZE)) @@ -83,39 +102,88 @@ if [ -n "$CHANGED" ]; then # Check the file size limit if [ "$FILESIZE" -gt "$SIZESINGLELIMIT" ]; then # Error header - if [ "$FILEERR" -eq 0 ]; then - printf "${RED}The following file(s) exceed the file size limit ($SIZESINGLELIMIT bytes)${NC}\n" - ERROR=1 - FILEERR=1 - fi - printf "$LINE\n" + ERROR=1 + FILEERR=1 + SIZEDENYLINE="$LINE\n$SIZEDENYLINE" # Check the file size warning elif [ "$FILESIZE" -gt "$SIZESINGLEWARN" ]; then - # Error header - if [ "$FILEWARN" -eq 0 ]; then - printf "${YELLOW}The following large file(s) are about to be committed (>$SIZESINGLEWARN bytes)${NC}\n" - FILEWARN=1 - fi - printf "$LINE\n" + # Warning header + FILEWARN=1 + SIZEWARNLINE="$LINE\n$SIZEWARNLINE" fi fi # Check total file size if [ "$FILESUM" -gt "$SIZETOTALLIMIT" ]; then # Error header - printf "${RED}The total file size exceeds the size limit ($SIZETOTALLIMIT bytes)${NC}\n" ERROR=1 + FILESUMERR=1 # Check the file size warning elif [ "$FILESUM" -gt "$SIZETOTALWARN" ]; then # Error header - printf "${YELLOW}Total file size to be committed ($FILESUM bytes)${NC}\n" + FILESUMWARN=1 + fi + + # Check if file is executable + if [ -x "$file" ]; then + if [ "$file" != ".githooks/pre-commit" ] && [ "$file" != "docs/documentation/buildPDF.sh" ] && [ "$file" != "docs/documentation/buildHTML.sh" ] ; then + # Error header + ERROR=1 + EXEERR=1 + LINE=$($LS_EXE -alhs "$file") + EXELINE="$LINE\n$EXELINE" + fi + fi + + # Check for tab characters in specific file endings + name=$($BN_EXE -- "$file") + ext="${name##*.}" + name="${name%.*}" + if [ "$ext" = "txt" ] || [ "$ext" = "f90" ] || [ "$ext" = "ini" ]; then + # -P, --perl-regexp PATTERNS are Perl regular expressions + NbrOfLinesWithTabs=$(grep -P '\t' $file | wc -l) + if [ "${NbrOfLinesWithTabs}" -gt 0 ]; then + LINE=$($LS_EXE -alhs "$file") + ERROR=1 + TABERR=1 + TABLINE="$LINE\n$TABLINE" + fi fi + done + if [ $FILEERR -ne 0 ]; then + printf "${RED}The following file(s) exceed the file size limit ($SIZESINGLELIMIT bytes)${NC}\n" + printf "$FILEDENYLINE" + fi + + if [ $FILEWARN -ne 0 ]; then + printf "${YELLOW}The following large file(s) are about to be committed (>$SIZESINGLEWARN bytes)${NC}\n" + printf "$FILEWARNLINE" + fi + + if [ $FILESUMERR -ne 0 ]; then + printf "${RED}The total file size exceeds the size limit ($SIZETOTALLIMIT bytes)${NC}\n" + fi + + if [ $FILESUMWARN -ne 0 ]; then + printf "${YELLOW}Total file size to be committed ($FILESUM bytes)${NC}\n" + fi + + if [ "$EXEERR" -ne 0 ]; then + printf "${RED}The following file(s) are executable, which is not allowed. Remove the execute permission via 'chmod -x filename' and try again.${NC}\n" + printf "$EXELINE" + fi + + if [ "$TABERR" -ne 0 ]; then + printf "${RED}The following file(s) contain tabs, which is not allowed. Remove the tab stops and try again.${NC}\n" + printf "$TABLINE" + fi + # Abort if hook encountered any error if [ "$ERROR" -ne 0 ]; then echo '------------------------------------------------------------------------------------------------------------------------------------' - echo 'Commit rejected! You can override this check by passing "GIT_OVERRIDE_LIMITS=1" to git.' + echo 'Commit rejected! You can override this check by passing "GIT_OVERRIDE_LIMITS=1" to git, e.g., run "GIT_OVERRIDE_LIMITS=1 git commit".' exit 1 fi diff --git a/.github/workflows/cmake-ninja.yml b/.github/workflows/cmake-ninja.yml index 6c62c052b..e728992ad 100644 --- a/.github/workflows/cmake-ninja.yml +++ b/.github/workflows/cmake-ninja.yml @@ -225,6 +225,8 @@ jobs: DESTDIR=AppDir ninja install mkdir -p AppDir/usr/share/icons cp ../docs/logo.png AppDir/usr/share/icons/${PROG}.png + mkdir -p AppDir/usr/share/icons/hicolor/64x64/apps/ + ln -sf ../../../${PROG}.png AppDir/usr/share/icons/hicolor/64x64/apps/ cp ../.github/workflows/piclas.desktop template.desktop mv template.desktop ${PROG}.desktop sed -i -e "s/Name=.*/Name=${PROG}/" ${PROG}.desktop @@ -252,6 +254,8 @@ jobs: DESTDIR=AppDir ninja install mkdir -p AppDir/usr/share/icons cp ../docs/logo.png AppDir/usr/share/icons/${PROG}.png + mkdir -p AppDir/usr/share/icons/hicolor/64x64/apps/ + ln -sf ../../../${PROG}.png AppDir/usr/share/icons/hicolor/64x64/apps/ cp ../.github/workflows/piclas.desktop template.desktop mv template.desktop ${PROG}.desktop sed -i -e "s/Name=.*/Name=${PROG}/" ${PROG}.desktop @@ -278,6 +282,8 @@ jobs: DESTDIR=AppDir ninja install mkdir -p AppDir/usr/share/icons cp ../docs/logo.png AppDir/usr/share/icons/${PROG}.png + mkdir -p AppDir/usr/share/icons/hicolor/64x64/apps/ + ln -sf ../../../${PROG}.png AppDir/usr/share/icons/hicolor/64x64/apps/ cp ../.github/workflows/piclas.desktop template.desktop mv template.desktop ${PROG}.desktop sed -i -e "s/Name=.*/Name=${PROG}/" ${PROG}.desktop @@ -312,7 +318,7 @@ jobs: - name: Upload artifacts uses: actions/upload-artifact@v3 with: - name: piclas-binaries-v3.0.0 + name: piclas-binaries-v3.1.0 path: artifacts - name: Upload release asset diff --git a/.gitignore b/.gitignore index 647adb275..5930d3be9 100644 --- a/.gitignore +++ b/.gitignore @@ -80,3 +80,7 @@ doxygen/ # unit test unitTests/bin/ + +# gitlab-ci-local temp files and folders +.gitlab-ci-local/ +reggie/ diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index 677f8802c..654dbc524 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -3,7 +3,6 @@ # Load modules on new boltzplatz reggie before_script: - ulimit -s unlimited - - module list - python3 -V || true - python2 -V || true - if [ -n "${DO_CORE_SPLIT}" ]; then @@ -14,7 +13,8 @@ before_script: echo " PICLAS_SPLIT_TYPE=PICLAS_COMM_TYPE_NODE. Splitting shared memory domains on sub-node-level with 2 cores per node!"; export PICLAS_SPLIT_TYPE=PICLAS_COMM_TYPE_NODE; else - echo "Splitting shared memory domains on node-level! Set variable DO_CORE_SPLIT=T to force core-level OR DO_NODE_SPLIT=T to force sub-node-level shared memory splitting for all regression tests."; + echo "Splitting shared memory domains on node-level (default)!"; + echo "Set variable [DO_CORE_SPLIT=T] to force core-level OR [DO_NODE_SPLIT=T] to force sub-node-level shared memory splitting for all regression tests."; fi fi - if [ -n "${DO_NINJA}" ]; then @@ -27,6 +27,39 @@ before_script: export GENERATOR=make; export NCORES=; fi + - if [ "${CI_JOB_NAME}" == "reggie_download" ]; then + if [ ! -d "reggie" ]; then mkdir reggie ; fi ; + day=$(date +%d); + echo $day > reggie/.day; + ls -la reggie; + cat reggie/.day; + fi + - if [ ! -f "reggie/.day" ]; then + echo "reggie/.day does not exist! Setting even day number."; + day=0 ; + else + day=$(cat reggie/.day); + fi + - if [ "$(($day % 2))" == "0" ]; then + echo "Even day number ($day). Loading OpenMPI"; + module purge; + module load cmake/3.26.4 gcc/13.2.0 openmpi/4.1.5/gcc/13.2.0 hdf5/1.14.0/gcc/13.2.0/openmpi/4.1.5 hopr/master/gcc/13.2.0/openmpi/4.1.5/hdf5/1.14.0 petsc/3.19.3/gcc/13.2.0/openmpi/4.1.5; + else + echo "Odd day number ($day). Loading MPICH"; + module purge; + module load cmake/3.26.4 gcc/13.2.0 mpich/4.1.2/gcc/13.2.0 hdf5/1.14.0/gcc/13.2.0/mpich/4.1.2 hopr/master/gcc/13.2.0/mpich/4.1.2/hdf5/1.14.0 petsc/3.19.3/gcc/13.2.0/mpich/4.1.2; + fi + - if [ -n "${DO_MPICH}" ]; then + echo "DO_MPICH activated. Loading MPICH."; + module purge; + module load cmake/3.26.4 gcc/13.2.0 mpich/4.1.2/gcc/13.2.0 hdf5/1.14.0/gcc/13.2.0/mpich/4.1.2 hopr/master/gcc/13.2.0/mpich/4.1.2/hdf5/1.14.0 petsc/3.19.3/gcc/13.2.0/mpich/4.1.2; + fi + - if [ -n "${DO_MPICH_DEBUG}" ]; then + echo "DO_MPICH_DEBUG activated. Loading MPICH with --with-device=ch3:sock which allows over-subscription without performance loss but cannot be used for shared memory arrays safely!"; + module purge; + module load cmake/3.26.4 gcc/13.2.0 mpich-debug/4.1.2/gcc/13.2.0 hdf5/1.14.0/gcc/13.2.0/mpich-debug/4.1.2 hopr/master/gcc/13.2.0/mpich-debug/4.1.2/hdf5/1.14.0 petsc/3.19.3/gcc/13.2.0/mpich-debug/4.1.2; + fi + - module list # ---------------------------------------------------------------------------------------------------------------------------------------------------- # Stages # ---------------------------------------------------------------------------------------------------------------------------------------------------- @@ -57,6 +90,7 @@ stages: name: "${CI_PIPELINE_ID}-${CI_COMMIT_REF_NAME}-${CI_JOB_NAME}" expire_in: 1 day when: on_failure + # ---------------------------------------------------------------------------------------------------------------------------------------------------- # Default parameters for the testing stage only (reusing the previous template) .default_param: &default_param @@ -67,6 +101,7 @@ stages: key: "reggie" paths: [reggie] policy: pull + # ---------------------------------------------------------------------------------------------------------------------------------------------------- # Defaults for the standard maxwell tests (utilizing "extends" to merge the other "artifacts" options with the specific path) .defaults: &defaults @@ -95,6 +130,7 @@ stages: <<: *defaults rules: - if: '$DO_WEEKLY' + # ---------------------------------------------------------------------------------------------------------------------------------------------------- # Defaults for other maxwell tests with PICLAS_DEBUG_MEMORY=ON .defaults_maxwell: &defaults_maxwell @@ -118,14 +154,18 @@ stages: needs: [build_poisson] artifacts: paths: - - build_poisson_release - - build_poisson_debug + - build_poisson_release_RK3 + - build_poisson_release_Leapfrog + - build_poisson_debug_RK3 + - build_poisson_debug_Leapfrog cache: - *reggie_cache - key: "${CI_COMMIT_REF_SLUG}-POI" paths: - - build_poisson_release - - build_poisson_debug + - build_poisson_release_RK3 + - build_poisson_release_Leapfrog + - build_poisson_debug_RK3 + - build_poisson_debug_Leapfrog policy: pull .defaults_poisson_checkin: &defaults_poisson_checkin @@ -146,14 +186,18 @@ stages: needs: [build_poisson_petsc] artifacts: paths: - - build_poisson_petsc_release - - build_poisson_petsc_debug + - build_poisson_petsc_release_RK3 + - build_poisson_petsc_release_Leapfrog + - build_poisson_petsc_debug_RK3 + - build_poisson_petsc_debug_Leapfrog cache: - *reggie_cache - key: "${CI_COMMIT_REF_SLUG}-POI-PETSC" paths: - - build_poisson_petsc_release - - build_poisson_petsc_debug + - build_poisson_petsc_release_RK3 + - build_poisson_petsc_release_Leapfrog + - build_poisson_petsc_debug_RK3 + - build_poisson_petsc_debug_Leapfrog policy: pull .defaults_poisson_petsc_checkin: &defaults_poisson_petsc_checkin @@ -168,7 +212,7 @@ stages: - if: '$DO_NIGHTLY' # ---------------------------------------------------------------------------------------------------------------------------------------------------- -# Defaults for DSMC tests +# Defaults for DSMC tests (pull only) .defaults_DSMC: &defaults_DSMC extends: .default_param needs: [build_DSMC] @@ -177,6 +221,7 @@ stages: - build_DSMC_release - build_DSMC_debug - build_DSMC_N1 + - build_radiation cache: - *reggie_cache - key: "${CI_COMMIT_REF_SLUG}-DSMC" @@ -184,6 +229,7 @@ stages: - build_DSMC_release - build_DSMC_debug - build_DSMC_N1 + - build_radiation policy: pull .defaults_DSMC_checkin: &defaults_DSMC_checkin @@ -202,6 +248,27 @@ stages: rules: - if: '$DO_WEEKLY' +# Defaults for DSMC tests (pull-push: required if data from one job is to be accessed by another job afterwards) +.defaults_DSMC_pull_push: &defaults_DSMC_pull_push + extends: .default_param + needs: [build_DSMC] + artifacts: + paths: + - build_DSMC_release + - build_radiation + cache: + - *reggie_cache + - key: "${CI_COMMIT_REF_SLUG}-DSMC" + paths: + - build_DSMC_release + - build_radiation + policy: pull-push + +.defaults_DSMC_weekly_pull_push: &defaults_DSMC_weekly_pull_push + <<: *defaults_DSMC_pull_push + rules: + - if: '$DO_WEEKLY' + # ---------------------------------------------------------------------------------------------------------------------------------------------------- # Stage "build": Build on check-in # ---------------------------------------------------------------------------------------------------------------------------------------------------- @@ -216,7 +283,13 @@ reggie_download: policy: push stage: build script: - - git clone git@piclas.boltzplatz.eu:reggie2.0/reggie2.0.git reggie + - if [ ! -d "reggie/.git" ]; then + if [ -f "reggie/.day" ]; then mv reggie/.day .; fi ; + if [ -d "reggie" ]; then rm -rf reggie ; fi ; + git clone git@piclas.boltzplatz.eu:reggie2.0/reggie2.0.git reggie ; + if [ -f ".day" ]; then mv .day reggie/. ; fi ; + fi + - if [ -f "reggie/.git/refs/heads/master" ]; then cat reggie/.git/refs/heads/master ; fi build: extends: .default_build_param @@ -224,9 +297,10 @@ build: artifacts: paths: [build] cache: - key: "${CI_COMMIT_REF_SLUG}" - paths: [build] - policy: push + - *reggie_cache + - key: "${CI_COMMIT_REF_SLUG}" + paths: [build] + policy: push stage: build script: - mkdir -p build ; cd build @@ -239,9 +313,10 @@ build_maxwell: artifacts: paths: [build_maxwell] cache: - key: "${CI_COMMIT_REF_SLUG}-MAX" - paths: [build_maxwell] - policy: push + - *reggie_cache + - key: "${CI_COMMIT_REF_SLUG}-MAX" + paths: [build_maxwell] + policy: push stage: build script: - mkdir -p build_maxwell ; cd build_maxwell @@ -252,42 +327,66 @@ build_poisson: needs: [reggie_download] artifacts: paths: - - build_poisson_release - - build_poisson_debug + - build_poisson_release_RK3 + - build_poisson_release_Leapfrog + - build_poisson_debug_RK3 + - build_poisson_debug_Leapfrog cache: - key: "${CI_COMMIT_REF_SLUG}-POI" - paths: - - build_poisson_release - - build_poisson_debug - policy: push + - *reggie_cache + - key: "${CI_COMMIT_REF_SLUG}-POI" + paths: + - build_poisson_release_RK3 + - build_poisson_release_Leapfrog + - build_poisson_debug_RK3 + - build_poisson_debug_Leapfrog + policy: push stage: build script: - - mkdir -p build_poisson_release ; cd build_poisson_release + - mkdir -p build_poisson_release_RK3 ; cd build_poisson_release_RK3 - cmake .. -DCMAKE_BUILD_TYPE=Release -DPICLAS_EQNSYSNAME=poisson -DPICLAS_CODE_ANALYZE=ON -DPICLAS_TIMEDISCMETHOD=RK3 -DLIBS_BUILD_HDF5=OFF ; $GENERATOR -j $NCORES all - cd .. - - mkdir -p build_poisson_debug ; cd build_poisson_debug + - mkdir -p build_poisson_debug_RK3 ; cd build_poisson_debug_RK3 - cmake .. -DCMAKE_BUILD_TYPE=Debug -DPICLAS_EQNSYSNAME=poisson -DPICLAS_CODE_ANALYZE=ON -DPICLAS_TIMEDISCMETHOD=RK3 -DLIBS_BUILD_HDF5=OFF ; $GENERATOR -j $NCORES all + - cd .. + - mkdir -p build_poisson_release_Leapfrog ; cd build_poisson_release_Leapfrog + - cmake .. -DCMAKE_BUILD_TYPE=Release -DPICLAS_EQNSYSNAME=poisson -DPICLAS_CODE_ANALYZE=ON -DPICLAS_TIMEDISCMETHOD=Leapfrog -DLIBS_BUILD_HDF5=OFF ; $GENERATOR -j $NCORES all + - cd .. + - mkdir -p build_poisson_debug_Leapfrog ; cd build_poisson_debug_Leapfrog + - cmake .. -DCMAKE_BUILD_TYPE=Debug -DPICLAS_EQNSYSNAME=poisson -DPICLAS_CODE_ANALYZE=ON -DPICLAS_TIMEDISCMETHOD=Leapfrog -DLIBS_BUILD_HDF5=OFF ; $GENERATOR -j $NCORES all + - cd .. build_poisson_petsc: extends: .default_build_param needs: [reggie_download] artifacts: paths: - - build_poisson_petsc_release - - build_poisson_petsc_debug + - build_poisson_petsc_release_RK3 + - build_poisson_petsc_release_Leapfrog + - build_poisson_petsc_debug_RK3 + - build_poisson_petsc_debug_Leapfrog cache: - key: "${CI_COMMIT_REF_SLUG}-POI-PETSC" - paths: - - build_poisson_petsc_release - - build_poisson_petsc_debug - policy: push + - *reggie_cache + - key: "${CI_COMMIT_REF_SLUG}-POI-PETSC" + paths: + - build_poisson_petsc_release_RK3 + - build_poisson_petsc_release_Leapfrog + - build_poisson_petsc_debug_RK3 + - build_poisson_petsc_debug_Leapfrog + policy: push stage: build script: - - mkdir -p build_poisson_petsc_release ; cd build_poisson_petsc_release + - mkdir -p build_poisson_petsc_release_RK3 ; cd build_poisson_petsc_release_RK3 - cmake .. -DCMAKE_BUILD_TYPE=Release -DPICLAS_EQNSYSNAME=poisson -DPICLAS_PETSC=ON -DPICLAS_CODE_ANALYZE=ON -DPICLAS_TIMEDISCMETHOD=RK3 -DLIBS_BUILD_HDF5=OFF ; $GENERATOR -j $NCORES all - cd .. - - mkdir -p build_poisson_petsc_debug ; cd build_poisson_petsc_debug + - mkdir -p build_poisson_petsc_debug_RK3 ; cd build_poisson_petsc_debug_RK3 - cmake .. -DCMAKE_BUILD_TYPE=Debug -DPICLAS_EQNSYSNAME=poisson -DPICLAS_PETSC=ON -DPICLAS_CODE_ANALYZE=ON -DPICLAS_TIMEDISCMETHOD=RK3 -DLIBS_BUILD_HDF5=OFF ; $GENERATOR -j $NCORES all + - cd .. + - mkdir -p build_poisson_petsc_release_Leapfrog ; cd build_poisson_petsc_release_Leapfrog + - cmake .. -DCMAKE_BUILD_TYPE=Release -DPICLAS_EQNSYSNAME=poisson -DPICLAS_PETSC=ON -DPICLAS_CODE_ANALYZE=ON -DPICLAS_TIMEDISCMETHOD=Leapfrog -DLIBS_BUILD_HDF5=OFF ; $GENERATOR -j $NCORES all + - cd .. + - mkdir -p build_poisson_petsc_debug_Leapfrog ; cd build_poisson_petsc_debug_Leapfrog + - cmake .. -DCMAKE_BUILD_TYPE=Debug -DPICLAS_EQNSYSNAME=poisson -DPICLAS_PETSC=ON -DPICLAS_CODE_ANALYZE=ON -DPICLAS_TIMEDISCMETHOD=Leapfrog -DLIBS_BUILD_HDF5=OFF ; $GENERATOR -j $NCORES all + - cd .. build_DSMC: extends: .default_build_param @@ -297,13 +396,16 @@ build_DSMC: - build_DSMC_release - build_DSMC_debug - build_DSMC_N1 + - build_radiation cache: - key: "${CI_COMMIT_REF_SLUG}-DSMC" - paths: - - build_DSMC_release - - build_DSMC_debug - - build_DSMC_N1 - policy: push + - *reggie_cache + - key: "${CI_COMMIT_REF_SLUG}-DSMC" + paths: + - build_DSMC_release + - build_DSMC_debug + - build_DSMC_N1 + - build_radiation + policy: push stage: build script: - mkdir -p build_DSMC_release ; cd build_DSMC_release @@ -314,11 +416,18 @@ build_DSMC: - cd .. - mkdir -p build_DSMC_N1 ; cd build_DSMC_N1 - cmake .. -DCMAKE_BUILD_TYPE=Release -DPICLAS_TIMEDISCMETHOD=DSMC -DLIBS_BUILD_HDF5=OFF -DPICLAS_POLYNOMIAL_DEGREE=1 ; $GENERATOR -j $NCORES all + - if [ -n "${DO_WEEKLY}" ]; then + cd .. ; + mkdir -p build_radiation ; cd build_radiation ; + cmake .. -DLIBS_BUILD_HDF5=OFF -DPICLAS_BUILD_POSTI=ON -DPOSTI_BUILD_SUPERB=ON -DPICLAS_READIN_CONSTANTS=ON -DPICLAS_TIMEDISCMETHOD=Radiation -DPICLAS_INTKIND8=ON ; $GENERATOR -j $NCORES all ; + fi build_hopr: extends: .default_build_param artifacts: paths: [hopr] + cache: + - *reggie_cache stage: build script: - git clone https://github.com/hopr-framework/hopr.git hopr; @@ -345,15 +454,17 @@ build_hopr_in_piclas: - mkdir -p build_hopr_lib ; cd build_hopr_lib - python ../reggie/reggie.py ../regressioncheck/WEK_HOPR rules: + #- if: '$DO_CORE_SPLIT' + #when: never + #- if: '$DO_NODE_SPLIT' + #when: never - if: '$DO_WEEKLY' - - if: '$DO_CORE_SPLIT' - when: never - - if: '$DO_NODE_SPLIT' - when: never build_no_git: tags: [withmodules-concurrent] stage: build + cache: + <<: *reggie_cache script: - echo " Installing branch $CI_COMMIT_REF_NAME without git" - git clone --depth=1 --branch=$CI_COMMIT_REF_NAME git@piclas.boltzplatz.eu:piclas/piclas.git piclas-no-git @@ -367,6 +478,8 @@ build_no_git: build_no_git_libs: tags: [withmodules-concurrent] stage: build + cache: + <<: *reggie_cache script: - echo " Installing branch $CI_COMMIT_REF_NAME without git but with external libs" - git clone --depth=1 --branch=$CI_COMMIT_REF_NAME git@piclas.boltzplatz.eu:piclas/piclas.git piclas-no-git-but-libs @@ -400,25 +513,25 @@ poisson_release: <<: *defaults_poisson_checkin stage: reggie_checkin script: - - cd build_poisson_release ; python ../reggie/reggie.py ../regressioncheck/CHE_poisson -e ./bin/piclas + - cd build_poisson_release_RK3 ; python ../reggie/reggie.py ../regressioncheck/CHE_poisson -e ./bin/piclas poisson_debug: <<: *defaults_poisson_checkin stage: reggie_checkin script: - - cd build_poisson_debug ; python ../reggie/reggie.py ../regressioncheck/CHE_poisson -e ./bin/piclas + - cd build_poisson_debug_RK3 ; python ../reggie/reggie.py ../regressioncheck/CHE_poisson -e ./bin/piclas poisson_petsc_release: <<: *defaults_poisson_petsc_checkin stage: reggie_checkin script: - - cd build_poisson_petsc_release ; python ../reggie/reggie.py ../regressioncheck/CHE_poisson -e ./bin/piclas + - cd build_poisson_petsc_release_RK3 ; python ../reggie/reggie.py ../regressioncheck/CHE_poisson -e ./bin/piclas poisson_petsc_debug: <<: *defaults_poisson_petsc_checkin stage: reggie_checkin script: - - cd build_poisson_petsc_debug ; python ../reggie/reggie.py ../regressioncheck/CHE_poisson -e ./bin/piclas + - cd build_poisson_petsc_debug_RK3 ; python ../reggie/reggie.py ../regressioncheck/CHE_poisson -e ./bin/piclas # ---------------------------------------------------------------------------------------------------------------------------------------------------- @@ -463,10 +576,10 @@ CHE_FPFlow: # Stage "reggie_DSMC_nightly": Build and run chemistry examples on nightly (check reaction rates in RESERVOIR simulation) # ---------------------------------------------------------------------------------------------------------------------------------------------------- NIG_Reservoir: - <<: *defaults_nightly + <<: *defaults_DSMC_nightly stage: reggie_DSMC_nightly script: - - cd build/ ; python ../reggie/reggie.py ../regressioncheck/NIG_Reservoir + - cd build_DSMC_release/ ; python ../reggie/reggie.py ../regressioncheck/NIG_Reservoir -e bin/piclas # ---------------------------------------------------------------------------------------------------------------------------------------------------- # Stage "reggie_DSMC_nightly": Build and run tracking examples on nightly @@ -664,36 +777,114 @@ NIG_PIC_Deposition: script: - cd build ; python ../reggie/reggie.py ../regressioncheck/NIG_PIC_Deposition/ -# Add surf model (SEE) 13% probabilty test case here -#feature_SurfaceModel: -# <<: *defaults_nightly -# stage: reggie_nightly -# script: -# - cd build ; python ../reggie/reggie.py ../regressioncheck/NIG_SurfaceModel/ +# 2023-10-28: Deactivate RK3 for photoionization for now in order to save time when running the reggies. This features is currently only used in combination with Leapfrog anyway. +# 2024-01-17: Moved to weekly (reactivated 4 + move to weekly, move release_Leapfrog and debug_Leapfrog from nightly to weekly to reduce time further) + +# --- weekly -NIG_Photoionization_release: +WEK_Photoionization_release_RK3: <<: *defaults_poisson_nightly - stage: reggie_nightly + stage: reggie_weekly script: - - cd build_poisson_release; python ../reggie/reggie.py ../regressioncheck/NIG_Photoionization -e ./bin/piclas + - cd build_poisson_release_RK3; python ../reggie/reggie.py ../regressioncheck/NIG_Photoionization -e ./bin/piclas + rules: + - if: '$DO_CORE_SPLIT' + when: never + - if: '$DO_NODE_SPLIT' + when: never + - if: '$DO_WEKHTLY' -NIG_Photoionization_debug: +WEK_Photoionization_debug_RK3: <<: *defaults_poisson_nightly - stage: reggie_nightly + stage: reggie_weekly script: - - cd build_poisson_debug; python ../reggie/reggie.py ../regressioncheck/NIG_Photoionization -e ./bin/piclas + - cd build_poisson_debug_RK3; python ../reggie/reggie.py ../regressioncheck/NIG_Photoionization -e ./bin/piclas + rules: + - if: '$DO_CORE_SPLIT' + when: never + - if: '$DO_NODE_SPLIT' + when: never + - if: '$DO_WEKHTLY' -NIG_Photoionization_petsc_release: +WEK_Photoionization_petsc_release_RK3: + <<: *defaults_poisson_petsc_nightly + stage: reggie_weekly + script: + - cd build_poisson_petsc_release_RK3; python ../reggie/reggie.py ../regressioncheck/NIG_Photoionization -e ./bin/piclas + rules: + - if: '$DO_CORE_SPLIT' + when: never + - if: '$DO_NODE_SPLIT' + when: never + - if: '$DO_WEKHTLY' + +WEK_Photoionization_petsc_debug_RK3: + <<: *defaults_poisson_petsc_nightly + stage: reggie_weekly + script: + - cd build_poisson_petsc_debug_RK3; python ../reggie/reggie.py ../regressioncheck/NIG_Photoionization -e ./bin/piclas + rules: + - if: '$DO_CORE_SPLIT' + when: never + - if: '$DO_NODE_SPLIT' + when: never + - if: '$DO_WEKHTLY' + +WEK_Photoionization_release_Leapfrog: + <<: *defaults_poisson_nightly + stage: reggie_weekly + script: + - cd build_poisson_release_Leapfrog; python ../reggie/reggie.py ../regressioncheck/NIG_Photoionization -e ./bin/piclas + rules: + - if: '$DO_CORE_SPLIT' + when: never + - if: '$DO_NODE_SPLIT' + when: never + - if: '$DO_WEKHTLY' + +WEK_Photoionization_debug_Leapfrog: + <<: *defaults_poisson_nightly + stage: reggie_weekly + script: + - cd build_poisson_debug_Leapfrog; python ../reggie/reggie.py ../regressioncheck/NIG_Photoionization -e ./bin/piclas + rules: + - if: '$DO_CORE_SPLIT' + when: never + - if: '$DO_NODE_SPLIT' + when: never + - if: '$DO_WEKHTLY' + +# --- nightly + +NIG_Photoionization_petsc_release_Leapfrog: <<: *defaults_poisson_petsc_nightly stage: reggie_nightly script: - - cd build_poisson_petsc_release; python ../reggie/reggie.py ../regressioncheck/NIG_Photoionization -e ./bin/piclas + - cd build_poisson_petsc_release_Leapfrog; python ../reggie/reggie.py ../regressioncheck/NIG_Photoionization -e ./bin/piclas + rules: + - if: '$DO_CORE_SPLIT' + when: never + - if: '$DO_NODE_SPLIT' + when: never + - if: '$DO_NIGHTLY' -NIG_Photoionization_petsc_debug: +NIG_Photoionization_petsc_debug_Leapfrog: <<: *defaults_poisson_petsc_nightly stage: reggie_nightly script: - - cd build_poisson_petsc_debug; python ../reggie/reggie.py ../regressioncheck/NIG_Photoionization -e ./bin/piclas + - cd build_poisson_petsc_debug_Leapfrog; python ../reggie/reggie.py ../regressioncheck/NIG_Photoionization -e ./bin/piclas + rules: + - if: '$DO_CORE_SPLIT' + when: never + - if: '$DO_NODE_SPLIT' + when: never + - if: '$DO_NIGHTLY' + +NIG_Radiation: + <<: *defaults_nightly + stage: reggie_nightly + script: + - cd build ; python ../reggie/reggie.py ../regressioncheck/NIG_Radiation # ---------------------------------------------------------------------------------------------------------------------------------------------------- # Stage "reggie_nightly_build_all": Build and run @@ -737,15 +928,35 @@ WEK_PIC_poisson: WEK_DSMC: <<: *defaults_DSMC_weekly + needs: [build_DSMC] stage: reggie_weekly script: - cd build_DSMC_release ; python ../reggie/reggie.py ../regressioncheck/WEK_DSMC -e bin/piclas +WEK_DSMC_Radiation: + <<: *defaults_DSMC_weekly_pull_push + needs: [build_DSMC] + stage: reggie_weekly + script: + # Use -s, --save Do not remove output directories buildsXXXX in output_dir after successful run. + - cd build_DSMC_release ; python ../reggie/reggie.py ../regressioncheck/WEK_DSMC_Radiation -e bin/piclas -s + +WEK_Radiation: + <<: *defaults_DSMC_weekly_pull_push + needs: [WEK_DSMC_Radiation] + stage: reggie_weekly + script: + - cd build_radiation + - cp $(find ../build_DSMC_release/output_dir -name "70degCone2D_Set1_ConeHot_DSMCState_000.00020000000000000.h5" | head -n 1) ../regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/. + - cp $(find ../build_DSMC_release/output_dir -name "mesh_70degCone2D_Set1_noWake_mesh.h5" | head -n 1) ../regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/. + - rm -rf ../build_DSMC_release/output_dir + - python ../reggie/reggie.py -e ./bin/piclas ../regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot + WEK_Reservoir: - <<: *defaults_weekly + <<: *defaults_DSMC_weekly stage: reggie_weekly script: - - cd build ; python ../reggie/reggie.py ../regressioncheck/WEK_Reservoir + - cd build_DSMC_release ; python ../reggie/reggie.py ../regressioncheck/WEK_Reservoir -e bin/piclas WEK_FPFlow: <<: *defaults_weekly diff --git a/.gitlab/merge_request_templates/Bug.md b/.gitlab/merge_request_templates/Bug.md index 76e5174b0..804cdb2d1 100644 --- a/.gitlab/merge_request_templates/Bug.md +++ b/.gitlab/merge_request_templates/Bug.md @@ -7,3 +7,8 @@ Closes #number * [ ] Style Guide * [ ] Maximum of 10 compile warnings via *./tools/test_max_warnings.sh* * [ ] No large files via *./tools/test_max_file_size.sh*. What is the largest file? +* [ ] Test the three shared memory modes + * [ ] `PICLAS_SHARED_MEMORY = MPI_COMM_TYPE_SHARED` (default) for splitting shared memory domains on the physical node + * [ ] `PICLAS_SHARED_MEMORY = OMPI_COMM_TYPE_CORE` for splitting at process level, .i.e, each process yields a logical node + * [ ] `PICLAS_SHARED_MEMORY = PICLAS_COMM_TYPE_NODE` for splitting at 2 processes per logical node +* [ ] Replace `MPI_COMM_WORLD` with `MPI_COMM_PICLAS` diff --git a/.gitlab/merge_request_templates/Feature.md b/.gitlab/merge_request_templates/Feature.md index 052bec19c..bd674f1a0 100644 --- a/.gitlab/merge_request_templates/Feature.md +++ b/.gitlab/merge_request_templates/Feature.md @@ -1,6 +1,6 @@ -## Related Issue +## To-Do's -Closes #number +* [ ] ToDo ## Merge Request Checklist @@ -15,6 +15,12 @@ Closes #number * [ ] Reggie * [ ] Add small test setup * [ ] Add entry in REGGIE.md table - * [ ] Check automatic restart functionality of reggie example via Load Balance (checks correct allocation and deallocation for the test case) + * [ ] Check correct allocation and deallocation for the test case + * [ ] Either check automatic restart functionality of reggie example via Load Balance + * [ ] And compile PICLas with Sanitzer and MPI=OFF as well as MPI=ON and run with one processor to find possible memory leaks + * [ ] Test the three shared memory modes + * [ ] `PICLAS_SHARED_MEMORY = MPI_COMM_TYPE_SHARED` (default) for splitting shared memory domains on the physical node + * [ ] `PICLAS_SHARED_MEMORY = OMPI_COMM_TYPE_CORE` for splitting at process level, .i.e, each process yields a logical node + * [ ] `PICLAS_SHARED_MEMORY = PICLAS_COMM_TYPE_NODE` for splitting at 2 processes per logical node * [ ] New feature description in appropriate documentation (user/developer guide) -* [ ] Check that no large files were added to the repository +* [ ] Replace `MPI_COMM_WORLD` with `MPI_COMM_PICLAS` diff --git a/.gitlab/merge_request_templates/Release.md b/.gitlab/merge_request_templates/Release.md index c19e91d5e..f0fb282aa 100644 --- a/.gitlab/merge_request_templates/Release.md +++ b/.gitlab/merge_request_templates/Release.md @@ -1,6 +1,8 @@ # Merge Request To-Do -* [ ] Update of version numbers in ./src/globals/globals_vars.f90 +* [ ] Update of version numbers in + * [ ] `./src/globals/globals_vars.f90` (`MajorVersion`, `MinorVersion` and `PatchVersion`) + * [ ] `.github/workflows/cmake-ninja.yml` (`piclas-binaries-vX.X.X`) * [ ] Release notes ## Regression Testing @@ -11,13 +13,13 @@ # Release Notes -## Release 1.X.X +## Release 3.X.X -### Documentation +### Breaking/Parameter changes * -### Reggie +### Documentation/Tools/Regression testing * diff --git a/CMakeLists.txt b/CMakeLists.txt index 05f637108..795a8f866 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -121,6 +121,8 @@ IF(EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/.git) MESSAGE(STATUS "Current git commit ${GIT_COMMIT} will be written to ${commit}") EXECUTE_PROCESS(COMMAND ${CMAKE_CURRENT_SOURCE_DIR}/tools/cmake/setCommitHash.sh ${commit}) ENDIF() +# Make sure that the script is executed even though cmake is not explicitly executed after the commit is changed in git +ADD_CUSTOM_TARGET(UpdateGitCommitHash COMMAND ${CMAKE_CURRENT_SOURCE_DIR}/tools/cmake/setCommitHash.sh ${commit}) # ========================================================================= # Check IPO support: diff --git a/CMakeListsLib.txt b/CMakeListsLib.txt index 104d3be02..41f876014 100644 --- a/CMakeListsLib.txt +++ b/CMakeListsLib.txt @@ -60,22 +60,27 @@ IF(LIBS_USE_MPI) ENDIF() MARK_AS_ADVANCED(FORCE MPI_LIBRARY MPI_EXTRA_LIBRARY) + REMOVE_DEFINITIONS(-DLIBS_MPICH_FIX_SHM_INTERFACE) # Detect MPI implementation and version since it changes some MPI definitions - IF(MPI_C_LIBRARY_VERSION_STRING MATCHES ".*CRAY MPICH.*" AND MPI_C_VERSION_MAJOR MATCHES "3") + IF(MPI_C_LIBRARY_VERSION_STRING MATCHES ".*CRAY MPICH.*" AND MPI_C_VERSION_MAJOR VERSION_EQUAL "3") SET(LIBS_MPI_NAME "Cray MPICH") STRING(REGEX MATCH "([0-9]+)\\.([0-9]+)" MPI_C_LIBRARY_VERSION ${MPI_C_LIBRARY_VERSION_STRING}) - ELSEIF(MPI_C_LIBRARY_VERSION_STRING MATCHES ".*MPICH.*" AND MPI_C_VERSION_MAJOR MATCHES "3") + ELSEIF(MPI_C_LIBRARY_VERSION_STRING MATCHES ".*MPICH.*" AND MPI_C_VERSION_MAJOR VERSION_GREATER_EQUAL "3") SET(LIBS_MPI_NAME "MPICH") STRING(REGEX MATCH "([0-9]+)\\.([0-9]+)" MPI_C_LIBRARY_VERSION ${MPI_C_LIBRARY_VERSION_STRING}) - ELSEIF(MPI_C_LIBRARY_VERSION_STRING MATCHES ".*Open MPI.*" AND MPI_C_VERSION_MAJOR MATCHES "3") + # Missing interface added in 4.2, see https://github.com/pmodels/mpich/pull/6727 + IF(${MPI_C_LIBRARY_VERSION} VERSION_LESS_EQUAL "4.1") + ADD_DEFINITIONS(-DLIBS_MPICH_FIX_SHM_INTERFACE=1) + ENDIF() + ELSEIF(MPI_C_LIBRARY_VERSION_STRING MATCHES ".*Open MPI.*" AND MPI_C_VERSION_MAJOR VERSION_EQUAL "3") SET(LIBS_MPI_NAME "OpenMPI") STRING(REGEX MATCH "([0-9]+)\\.([0-9]+)\\.([0-9]+)" MPI_C_LIBRARY_VERSION ${MPI_C_LIBRARY_VERSION_STRING}) - ELSEIF(MPI_C_LIBRARY_VERSION_STRING MATCHES ".*HPE MPT.*" AND MPI_C_VERSION_MAJOR MATCHES "3") + ELSEIF(MPI_C_LIBRARY_VERSION_STRING MATCHES ".*HPE MPT.*" AND MPI_C_VERSION_MAJOR VERSION_EQUAL "3") SET(LIBS_MPI_NAME "HPE MPT") STRING(REGEX MATCH "([0-9]+)\\.([0-9]+)" MPI_C_LIBRARY_VERSION ${MPI_C_LIBRARY_VERSION_STRING}) ADD_DEFINITIONS(-DLIBS_MPT=1) - ELSEIF(MPI_C_LIBRARY_VERSION_STRING MATCHES ".*Intel.*" AND MPI_C_VERSION_MAJOR MATCHES "3") + ELSEIF(MPI_C_LIBRARY_VERSION_STRING MATCHES ".*Intel.*" AND MPI_C_VERSION_MAJOR VERSION_EQUAL "3") SET(LIBS_MPI_NAME "Intel MPI") STRING(REGEX MATCH "([0-9]+)\\.([0-9]+)" MPI_C_LIBRARY_VERSION ${MPI_C_LIBRARY_VERSION_STRING}) ELSE() @@ -268,7 +273,7 @@ ENDIF() # HDF5 1.14 references build directory # > https://github.com/HDFGroup/hdf5/issues/2422 -IF(${HDF5_VERSION} VERSION_EQUAL "1.14") +IF(HDF5_VERSION VERSION_EQUAL "1.14") LIST(FILTER HDF5_INCLUDE_DIR EXCLUDE REGEX "src/H5FDsubfiling") ENDIF() @@ -463,7 +468,7 @@ IF(LIBS_BUILD_HOPR) SET (HOPR_DOWNLOAD ${HOPRDOWNLOAD} CACHE STRING "HOPR Download-link") MESSAGE (STATUS "HOPR download link: ${HOPRDOWNLOAD}") MARK_AS_ADVANCED(FORCE HOPR_DOWNLOAD) - + IF (NOT EXISTS "${CMAKE_CURRENT_BINARY_DIR}/bin/hopr") SET(HOPR_FOUND FALSE) MESSAGE(STATUS "HOPR executable not found in: ${CMAKE_CURRENT_BINARY_DIR}. HOPR will be built and/or installed.") @@ -623,7 +628,11 @@ IF(PICLAS_PETSC) INCLUDE_DIRECTORIES(${PETSC_INC}) LIST(APPEND linkedlibs ${PETSC_LIB}) + + # Do not allow PETSc + INT8 as this is not implemented yet + IF(PICLAS_INTKIND8) + MESSAGE(FATAL_ERROR "PETSc + INT8 is not implemented yet!.") + ENDIF() ELSE() ADD_DEFINITIONS(-DUSE_PETSC=0) ENDIF(PICLAS_PETSC) - diff --git a/CMakeListsMachine.txt b/CMakeListsMachine.txt index 1fd41e266..4bac8bc4f 100644 --- a/CMakeListsMachine.txt +++ b/CMakeListsMachine.txt @@ -290,7 +290,7 @@ IF (USE_PGO) SET(CMAKE_Fortran_FLAGS_RELEASE "${CMAKE_Fortran_FLAGS_RELEASE} -fprofile-use") SET(CMAKE_Fortran_FLAGS_PROFILE "${CMAKE_Fortran_FLAGS_PROFILE} -fprofile-generate") ELSE() - MESSAGE( SEND_ERROR "Profile-guided optimization (PGO) currently only supported for GNU compiler. Either set USE_GPO=OFF or use the GNU compiler." ) + MESSAGE( SEND_ERROR "Profile-guided optimization (PGO) currently only supported for GNU compiler. Either set USE_PGO=OFF or use the GNU compiler." ) ENDIF() ENDIF() diff --git a/REGGIE.md b/REGGIE.md index 589591f98..cb6963600 100644 --- a/REGGIE.md +++ b/REGGIE.md @@ -39,33 +39,36 @@ Regression testing for PIC, solving the complete Maxwell equations with RK4: [Li Small test cases to check features with DSMC timedisc: [Link to build](regressioncheck/CHE_DSMC/builds.ini). -| **No.** | **Case** | **CMAKE-CONFIG** | **Feature** | **Execution** | **Comparing** | **Readme** | -| :-----: | :--------------------------------------: | :--------------: | :----------------------------------------------------------------------------------------------------------------------------------------------------: | :---------------: | :--------------------------------: | :---------------------------------------------------------------------------------: | -| | 1D_Two_Hot_Plates | | 1D problem: heating of cold gas between 2 hot walls | nProcs=1 | Temperature | [Link](regressioncheck/CHE_DSMC/1D_Two_Hot_Plates/readme.md) | -| | 2D_VTS_Insert_CellLocal | | 2D/Axisymmetric, linear time step scaling: Initial particle insertion by cell_local | nProcs=2 | PartAnalyze: NumDens, Temp | [Link](regressioncheck/CHE_DSMC/2D_VTS_Insert_CellLocal/readme.md) | -| | 2D_VTS_SurfFlux_Tria | | 2D/Axisymmetric, linear time step scaling: Particle emission through surface flux | nProcs=2 | PartAnalyze: NumDens, Temp | [Link](regressioncheck/CHE_DSMC/2D_VTS_SurfFlux_Tria/readme.md) | -| | BackgroundGas_RegionsDefinition | | Reservoir simulation setting different background gas regions | nProcs=1,6 | DSMCState: NumDens, Temp, Velo | [Link](regressioncheck/CHE_DSMC/BackgroundGas_RegionsDefinition/readme.md) | -| | BackgroundGas_VHS_MCC | | Reservoir simulation of an ionization using a background gas with DSMC and MCC-based collision probabilities, hard compiled N=1 | nProcs=1 | PartAnalyze: NumDens, Temp | [Link](regressioncheck/CHE_DSMC/BackgroundGas_VHS_MCC/readme.md) | -| | BC_DiffuseWall_EnergyAccommodation | | Reservoir relaxing towards wall temperature, hard compiled N=1 | nProcs=1,4 | Temperature | [Link](regressioncheck/CHE_DSMC/BC_DiffuseWall_EnergyAccommodation/readme.md) | -| | BC_DiffuseWall_TempGrad | | Reservoir with a boundary temperature gradient along the x-axis, hard compiled N=1 | nProcs=1,4 | Temperature | [Link](regressioncheck/CHE_DSMC/BC_DiffuseWall_TempGrad/readme.md) | -| | BC_InnerReflective_8elems | | Inner reflective BC (dielectric surfaces) low error tolerance, runs piclas2vtk after piclas execution and converts PartData to .vtk, hard compiled N=1 | nProcs=1,2,4,8 | h5diff: DSMCSurfState | [Link](regressioncheck/CHE_DSMC/BC_InnerReflective_8elems/readme.md) | -| | BC_InnerReflective_36elems | | Inner reflective BC (dielectric surfaces) high error tolerance, hard compiled N=1 | nProcs=1,2,4,8,12 | h5diff: DSMCSurfState | [Link](regressioncheck/CHE_DSMC/BC_InnerReflective_36elems/readme.md) | -| | BC_PorousBC | | PorousBC as a pump with 2 species, hard compiled N=1 | nProcs=3 | Total # of removed part through BC | | -| | BC_PorousBC_2DAxi | | PorousBC as a pump with 2 species (axisymmetric, with/without radial weighting), hard compiled N=1 | nProcs=1,2 | Total number density | [Link](regressioncheck/CHE_DSMC/BC_PorousBC_2DAxi/readme.md) | -| | BC_RotationalPeriodic | | Rotationally periodic BC with "worst-case" mesh based on tetrahedrons | nProcs=1,5 | Particle number | [Link](regressioncheck/CHE_DSMC/BC_RotationalPeriodic/readme.md) | -| | cube | | Collismode=2,3, hard compiled N=1 | nProcs=2 | | | -| | Rotational_Reference_Frame_Regions | | Rotational reference frame with several regions, switching between stationary and rotating frame | nProcs=1,2,3,4 | Particle trajectory | [Link](regressioncheck/CHE_DSMC/Rotational_Reference_Frame_Regions/readme.md) | -| | Rotational_Reference_Frame_RotBC | | Rotational reference frame in combination with the rotationally periodic BC | nProcs=1,2,3,4 | Particle trajectory | [Link](regressioncheck/CHE_DSMC/Rotational_Reference_Frame_RotBC/readme.md) | -| | Rotational_Reference_Frame_Temperature | | Rotational reference frame: Many particles, multiple revolutions | nProcs=1,2,4 | Temperature | [Link](regressioncheck/CHE_DSMC/Rotational_Reference_Frame_Temperature/readme.md) | -| | DSMC_QualityFactors | | Quality factors: mean/max collision probability, MCS over MFP, mean free path | nProcs=1 | PartAnalyze, DSMCState | [Link](regressioncheck/CHE_DSMC/DSMC_QualityFactors/readme.md) | -| | MCC_SpeciesTimeStep | | Species-specific time step with MCC | nProcs=4 | PartAnalyze: Number density | [Link](regressioncheck/CHE_DSMC/MCC_SpeciesTimeStep/readme.md) | -| | SurfFlux_RefMapping_Tracing_TriaTracking | | Surface flux emission (collisionless) with ARM (with all three trackings) and TriaSurfaceFlux (only TriaTracking) | nProcs=1 | PartAnalyze: nPart, TransTemp | [Link](regressioncheck/CHE_DSMC/SurfFlux_RefMapping_Tracing_TriaTracking/readme.md) | -| | SurfFlux_Tria_Adaptive_ConstPressure | | TriaSurfaceFlux with AdaptiveType=1/2 | nProcs=4 | Integrated mass flux | [Link](regressioncheck/CHE_DSMC/SurfFlux_Tria_Adaptive_ConstMassflow/readme.md) | -| | SurfFlux_Tria_Adaptive_ConstMassflow | | TriaSurfaceFlux with AdaptiveType=3,4, hard compiled N=1 | nProcs=1 | Integrated mass flux | [Link](regressioncheck/CHE_DSMC/SurfFlux_Tria_Adaptive_ConstPressure/readme.md) | -| | SurfFlux_Tria_CurrentMassflow | | Surface flux with an emission current or mass flow at fixed velocity | nProcs=4 | # of particles per time step | [Link](regressioncheck/CHE_DSMC/SurfFlux_Tria_CurrentMassflow/readme.md) | -| | vMPF_BGG_ChannelFlow_Merge | | Variable weighting factor: Flow through channel, merging particle in large cells after mortar interface | nProcs=1,4 | PartAnalyze: nPart, NumDens | [Link](regressioncheck/CHE_DSMC/vMPF_BGG_ChannelFlow_Merge/readme.md) | -| | vMPF_BGG_MultiSpec_Merge_TraceSpec | | Variable weighting factor: Multi-species background gas with trace species split and merging | nProcs=1 | PartAnalyze: nPart, NumDens | [Link](regressioncheck/CHE_DSMC/vMPF_BGG_MultiSpec_Merge_TraceSpec/readme.md) | -| | Symmetry_Initial_Particle_Emission(2) | | Initial Particle Insertion with Symmerty-Order.NE.3, Axisymmetric and RadialWeighting | nProcs=1,4 | PartAnalyze: NumDens, Temp | [Link](regressioncheck/CHE_DSMC/Symmetry_Initial_Particle_Emission) | +| **No.** | **Case** | **CMAKE-CONFIG** | **Feature** | **Execution** | **Comparing** | **Readme** | +| :-----: | :---------------------------------------: | :--------------: | :----------------------------------------------------------------------------------------------------------------------------------------------------: | :---------------: | :----------------------------------------: | :----------------------------------------------------------------------------------: | +| | 1D_Two_Hot_Plates | | 1D problem: heating of cold gas between 2 hot walls | nProcs=1 | Temperature | [Link](regressioncheck/CHE_DSMC/1D_Two_Hot_Plates/readme.md) | +| | 2D_VTS_Insert_CellLocal | | 2D/Axisymmetric, linear time step scaling: Initial particle insertion by cell_local | nProcs=2 | PartAnalyze: NumDens, Temp | [Link](regressioncheck/CHE_DSMC/2D_VTS_Insert_CellLocal/readme.md) | +| | 2D_VTS_SurfFlux_Tria | | 2D/Axisymmetric, linear time step scaling: Particle emission through surface flux | nProcs=2 | PartAnalyze: NumDens, Temp | [Link](regressioncheck/CHE_DSMC/2D_VTS_SurfFlux_Tria/readme.md) | +| | BackgroundGas_RegionsDefinition | | Reservoir simulation setting different background gas regions | nProcs=1,6 | DSMCState: NumDens, Temp, Velo | [Link](regressioncheck/CHE_DSMC/BackgroundGas_RegionsDefinition/readme.md) | +| | BackgroundGas_VHS_MCC | | Reservoir simulation of an ionization using a background gas with DSMC and MCC-based collision probabilities, hard compiled N=1 | nProcs=1 | PartAnalyze: NumDens, Temp | [Link](regressioncheck/CHE_DSMC/BackgroundGas_VHS_MCC/readme.md) | +| | BC_DiffuseWall_EnergyAccommodation | | Reservoir relaxing towards wall temperature, hard compiled N=1 | nProcs=1,4 | Temperature | [Link](regressioncheck/CHE_DSMC/BC_DiffuseWall_EnergyAccommodation/readme.md) | +| | BC_DiffuseWall_TempGrad | | Reservoir with a boundary temperature gradient along the x-axis, hard compiled N=1 | nProcs=1,4 | Temperature | [Link](regressioncheck/CHE_DSMC/BC_DiffuseWall_TempGrad/readme.md) | +| | BC_InnerReflective_8elems | | Inner reflective BC (dielectric surfaces) low error tolerance, runs piclas2vtk after piclas execution and converts PartData to .vtk, hard compiled N=1 | nProcs=1,2,4,8 | h5diff: DSMCSurfState | [Link](regressioncheck/CHE_DSMC/BC_InnerReflective_8elems/readme.md) | +| | BC_InnerReflective_36elems | | Inner reflective BC (dielectric surfaces) high error tolerance, hard compiled N=1 | nProcs=1,2,4,8,12 | h5diff: DSMCSurfState | [Link](regressioncheck/CHE_DSMC/BC_InnerReflective_36elems/readme.md) | +| | BC_PorousBC | | PorousBC as a pump with 2 species, hard compiled N=1 | nProcs=3 | Total # of removed part through BC | | +| | BC_PorousBC_2DAxi | | PorousBC as a pump with 2 species (axisymmetric, with/without radial weighting), hard compiled N=1 | nProcs=1,2 | Total number density | [Link](regressioncheck/CHE_DSMC/BC_PorousBC_2DAxi/readme.md) | +| | BC_RotationalPeriodic | | Rotationally periodic BC with "worst-case" mesh based on tetrahedrons | nProcs=1,5 | Particle number | [Link](regressioncheck/CHE_DSMC/BC_RotationalPeriodic/readme.md) | +| | cube | | Collismode=2,3, hard compiled N=1 | nProcs=2 | | | +| | Rotational_Reference_Frame_Regions | | Rotational reference frame with several regions, switching between stationary and rotating frame | nProcs=1,2,3,4 | Particle trajectory | [Link](regressioncheck/CHE_DSMC/Rotational_Reference_Frame_Regions/readme.md) | +| | Rotational_Reference_Frame_RotBC | | Rotational reference frame in combination with the rotationally periodic BC | nProcs=1,2,3,4 | Particle trajectory | [Link](regressioncheck/CHE_DSMC/Rotational_Reference_Frame_RotBC/readme.md) | +| | Rotational_Reference_Frame_Temperature | | Rotational reference frame: Many particles, multiple revolutions | nProcs=1,2,4 | Temperature | [Link](regressioncheck/CHE_DSMC/Rotational_Reference_Frame_Temperature/readme.md) | +| | SurfaceOutput | | Test of CalcSurfaceImpact and CalcBoundaryParticleOutput through defined electron flux | nProcs=1,4 | PartAnalyze, SurfaceAnalyze, DSMCSurfState | [Link](regressioncheck/CHE_DSMC/SurfaceOutput/readme.md) | +| | DSMC_QualityFactors | | Quality factors: mean/max collision probability, MCS over MFP, mean free path | nProcs=1 | PartAnalyze, DSMCState | [Link](regressioncheck/CHE_DSMC/DSMC_QualityFactors/readme.md) | +| | MCC_SpeciesTimeStep | | Species-specific time step with MCC | nProcs=4 | PartAnalyze: Number density | [Link](regressioncheck/CHE_DSMC/MCC_SpeciesTimeStep/readme.md) | +| | SurfFlux_RefMapping_Tracing_TriaTracking | | Surface flux emission (collisionless) with ARM (with all three trackings) and TriaSurfaceFlux (only TriaTracking) | nProcs=1 | PartAnalyze: nPart, TransTemp | [Link](regressioncheck/CHE_DSMC/SurfFlux_RefMapping_Tracing_TriaTracking/readme.md) | +| | SurfFlux_Tria_Adaptive_ConstPressure | | TriaSurfaceFlux with AdaptiveType=1/2 | nProcs=4 | Integrated mass flux | [Link](regressioncheck/CHE_DSMC/SurfFlux_Tria_Adaptive_ConstMassflow/readme.md) | +| | SurfFlux_Tria_Adaptive_ConstMassflow | | TriaSurfaceFlux with AdaptiveType=3,4, hard compiled N=1 | nProcs=1 | Integrated mass flux | [Link](regressioncheck/CHE_DSMC/SurfFlux_Tria_Adaptive_ConstPressure/readme.md) | +| | SurfFlux_Tria_CurrentMassflow | | Surface flux with an emission current or mass flow at fixed velocity | nProcs=4 | # of particles per time step | [Link](regressioncheck/CHE_DSMC/SurfFlux_Tria_CurrentMassflow/readme.md) | +| | vMPF_BGG_CellLocalInsertion | | Variable weighting factor: Cell local particle insertion at constant density and constant particle number per cell | nProcs=6 | PartAnalyze: nPart, DSMCState: NumDens | [Link](regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/readme.md) | +| | vMPF_BGG_CellLocalInsertion_LimitLocation | | Variable weighting factor: Limited cell local particle insertion at constant density and constant particle number per cell | nProcs=6 | PartAnalyze: nPart, DSMCState: NumDens | [Link](regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/readme.md) | +| | vMPF_BGG_ChannelFlow_Merge | | Variable weighting factor: Flow through channel, merging particle in large cells after mortar interface | nProcs=1,4 | PartAnalyze: nPart, NumDens | [Link](regressioncheck/CHE_DSMC/vMPF_BGG_ChannelFlow_Merge/readme.md) | +| | vMPF_BGG_MultiSpec_Merge_TraceSpec | | Variable weighting factor: Multi-species background gas with trace species split and merging | nProcs=1 | PartAnalyze: nPart, NumDens | [Link](regressioncheck/CHE_DSMC/vMPF_BGG_MultiSpec_Merge_TraceSpec/readme.md) | +| | Symmetry_Initial_Particle_Emission(2) | | Initial Particle Insertion with Symmerty-Order.NE.3, Axisymmetric and RadialWeighting | nProcs=1,4 | PartAnalyze: NumDens, Temp | [Link](regressioncheck/CHE_DSMC/Symmetry_Initial_Particle_Emission) | #### CHE_BGK/FPFlow @@ -102,6 +105,7 @@ Overview of the test cases performed during the nightly regression testing. | - | [NIG_poisson](#nig_poisson) | Poisson, Code Analyze=ON, PARTICLES=OFF | Poisson solver without particles | | | | | - | [NIG_poisson_PETSC](#NIG_poisson_PETSC) | Poisson, PETSC, Code Analyze=ON, PARTICLES=OFF | Poisson solver without particles, with PETSC library | | | | | - | [NIG_Photoionization](#nig_photoionization) | Poisson, Code Analyze=ON | Photoionization of H2 and secondary electron emission and initial load balance | | | | +| - | [NIG_Radiation](#nig_radiation) | Radiation | Radiation timedisc, cell-local emission and radiative transfer (2D rot sym and 3D) | | | | | 1 | NIG_PIC_maxwell_bgfield | maxwell,PIC,RK4 | External Background-field,h5 | nProcs=2 | DG_Solution | | | 2 | NIG_PIC_poisson_powerdensity | Poisson, Crank-Nicolson | Implicit, CalcTimeAvg | DoRefMapping=T/F, nProcs=2 | Final TimeAvg, h5diff | | | 3 | feature_emission_gyrotron | maxwell,RK4 | Part-Inflow,TimeDep | N=1,3,6,9,10, nProcs=1,2,10,25, gyro-circle | LineIntegration of nPartIn | | @@ -126,8 +130,8 @@ Compilation of the code the CODE_ANALYZE option, which includes many different t | 4 | periodic | | | nProcs= | | [Link](regressioncheck/NIG_code_analyze/periodic/readme.md) | | 5 | Semicircle | | | nProcs= | | [Link](regressioncheck/NIG_code_analyze/Semicircle/readme.md) | | 6 | vMPF_SplitAndMerge_Reservoir | DSMC only | Split and Mergin routines | nProcs=1 | Energy and momentum conservation, PartAnalyze: number density, energy and particle numbers | [Link](regressioncheck/NIG_code_analyze/vMPF_SplitAndMerge_Reservoir/readme.md) | -| 7 | Rotational_Reference_Frame | DSMC only | acceleration by fictitious forces | nProcs=1 | L2 | [Link](regressioncheck/NIG_code_analyze/Rotational_Reference_Frame/readme.md) | -| 8 | Rotational_Reference_Frame_Wall_Specular | DSMC only | acceleration by fictitious forces, specular reflection at wall | nProcs=1 | L2 | [Link](regressioncheck/NIG_code_analyze/Rotational_Reference_Frame_Wall_Specular/readme.md) | +| 7 | Rotational_Reference_Frame | DSMC only | acceleration by fictitious forces | nProcs=1 | L2 | [Link](regressioncheck/NIG_code_analyze/Rotational_Reference_Frame/readme.md) | +| 8 | Rotational_Reference_Frame_Wall_Specular | DSMC only | acceleration by fictitious forces, specular reflection at wall | nProcs=1 | L2 | [Link](regressioncheck/NIG_code_analyze/Rotational_Reference_Frame_Wall_Specular/readme.md) | @@ -152,9 +156,11 @@ Convergence tests (spatially by varying either the polynomial degree of the solu Convergence tests (spatially by varying either the number of mesh cells) for Poisson's equations on conforming, non-conforming (hanging nodes/Mortars) Cartesian meshes with exact Dirichlet boundaries: [Link CMAKE-CONFIG](regressioncheck/NIG_convtest_poisson/builds.ini). -| **No.** | **Case** | **CMAKE-CONFIG** | **Feature** | **Execution** | **Comparing** | **Readme** | -| :-----: | :---------: | :--------------: | :--------------------------------------: | :-----------: | :-----------: | :---------------------------------------------------------: | -| 23-x | h_N1_mortar | | h-convergence (N=1, non-conforming mesh) | nProcs=1 | | [Link](regressioncheck/NIG_convtest_poisson/h_N1/readme.md) | +| **No.** | **Case** | **CMAKE-CONFIG** | **Feature** | **Execution** | **Comparing** | **Readme** | +| :-----: | :----------------------------------------: | :--------------: | :--------------------------------------: | :-----------: | :-----------: | :-----------------------------------------------------------------------------------: | +| | Dielectric_slab_FPC | | h-convergence (N=1) | nProcs=1,2,7 | analytical solution | [Link](regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/readme.md) | +| | Dielectric_sphere_in_sphere_curved_mortar | | h-convergence (N=2) | nProcs=1,2,7 | analytical solution | [Link](regressioncheck/NIG_convtest_poisson/Dielectric_sphere_in_sphere_curved_mortar/readme.md) | +| 23-x | h_N1_mortar | | h-convergence (N=1, non-conforming mesh) | nProcs=1,3,7 | analytical solution | [Link](regressioncheck/NIG_convtest_poisson/h_N1/readme.md) | #### NIG_convtest_t_Maxwell @@ -195,16 +201,17 @@ Convergence tests (temporally by varying the time step) for integrating the path Testing more complex DSMC routines: [Link CMAKE-CONFIG](regressioncheck/NIG_DSMC/builds.ini). -| **No.** | **Case** | **CMAKE-CONFIG** | **Feature** | **Execution** | **Comparing** | **Readme** | -| :-----: | :--------------------------: | :--------------: | :--------------------------------------------: | :----------------: | :---------------------------------------------------------------: | :---------------------------------------------------------------------: | -| 1 | 2D_VTS_Distribution | Release | | nProcs=1,2,4 | h5diff ElemTimeStep | [Link](regressioncheck/NIG_DSMC/2D_VTS_Distribution/readme.md) | -| 2 | Ambipolar_Diffusion | Release | | nProcs=6 | PartAnalyze.csv | [Link](regressioncheck/NIG_DSMC/Ambipolar_Diffusion/readme.md) | -| 3 | Macroscopic_Restart | Release | | nProcs=6 | PartAnalyze.csv | [Link](regressioncheck/NIG_DSMC/Macroscopic_Restart/readme.md) | -| 4 | RotPeriodicBC | Release | One rot-periodic BC angle | nProcs=1,2,7,15,25 | h5 bounds check PartData and PartAnalyze.csv | [Link](regressioncheck/NIG_DSMC/RotPeriodicBC/readme.md) | -| 5 | RotPeriodicBCMulti | Release | Multiple rot-periodic BC angles and interplane | nProcs=1,2,7,15,25 | h5 bounds check PartData, PartAnalyze.csv, and min/max of rot BCs | [Link](regressioncheck/NIG_DSMC/RotPeriodicBCMulti/readme.md) | -| 5 | RotPeriodicBCMultiInterPlane | Release | (same as RotPeriodicBCMulti) | nProcs=1,2,7,15,25 | position of interplanes | [Link](regressioncheck/NIG_DSMC/RotPeriodicBCMultiInterPlane/readme.md) | -| 6 | VirtualCellMerge | Release | Merge cells for collision operator | nProcs=4 | DSMCState: Number density with absolute value | [Link](regressioncheck/NIG_DSMC/VirtualCellMerge/readme.md) | -| 7 | VSS_VHS_SelfDiffusion | Release + Debug | Testing the VHS/VSS collision model | nProcs=6 | Number Density | [Link](regressioncheck/NIG_DSMC/VSS_VHS_SelfDiffusion/readme.md) | +| **No.** | **Case** | **CMAKE-CONFIG** | **Feature** | **Execution** | **Comparing** | **Readme** | +| :-----: | :--------------------------: | :--------------: | :-----------------------------------------------: | :----------------: | :---------------------------------------------------------------: | :---------------------------------------------------------------------: | +| 1 | 2D_VTS_Distribution | Release | | nProcs=1,2,4 | h5diff ElemTimeStep | [Link](regressioncheck/NIG_DSMC/2D_VTS_Distribution/readme.md) | +| 2 | Ambipolar_Diffusion | Release | | nProcs=6 | PartAnalyze.csv | [Link](regressioncheck/NIG_DSMC/Ambipolar_Diffusion/readme.md) | +| 3 | Macroscopic_Restart | Release | | nProcs=6 | PartAnalyze.csv | [Link](regressioncheck/NIG_DSMC/Macroscopic_Restart/readme.md) | +| | MCC_BGG_Elec_XSec_Sampling | Release | Cell-local sampling of electronic excitation rate | nProcs=2,5 | ExcitationData in DSMCState | [Link](regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/readme.md) | +| 4 | RotPeriodicBC | Release | One rot-periodic BC angle | nProcs=1,2,7,15,25 | h5 bounds check PartData and PartAnalyze.csv | [Link](regressioncheck/NIG_DSMC/RotPeriodicBC/readme.md) | +| 5 | RotPeriodicBCMulti | Release | Multiple rot-periodic BC angles and interplane | nProcs=1,2,7,15,25 | h5 bounds check PartData, PartAnalyze.csv, and min/max of rot BCs | [Link](regressioncheck/NIG_DSMC/RotPeriodicBCMulti/readme.md) | +| 5 | RotPeriodicBCMultiInterPlane | Release | (same as RotPeriodicBCMulti) | nProcs=1,2,7,15,25 | position of interplanes | [Link](regressioncheck/NIG_DSMC/RotPeriodicBCMultiInterPlane/readme.md) | +| 6 | VirtualCellMerge | Release | Merge cells for collision operator | nProcs=4 | DSMCState: Number density with absolute value | [Link](regressioncheck/NIG_DSMC/VirtualCellMerge/readme.md) | +| 7 | VSS_VHS_SelfDiffusion | Release + Debug | Testing the VHS/VSS collision model | nProcs=6 | Number Density | [Link](regressioncheck/NIG_DSMC/VSS_VHS_SelfDiffusion/readme.md) | ### NIG_Dielectric @@ -301,19 +308,20 @@ Testing of different SuperB examples (via piclas or standalone superB binary), w Testing PIC compiled with Leapfrog integration (poisson,Leapfrog), solving Poisson's equation: [Link to build](regressioncheck/NIG_PIC_poisson_Leapfrog/builds.ini). -| **No.** | **Case** | **CMAKE-CONFIG** | **Feature** | **Execution** | **Comparing** | **Readme** | -| :-----: | :--------------------------------------------: | :---------------: | :--------------------------------------------------------------------------------------: | :---------------: | :------------------------------------------------------------------------------: | :-------------------------------------------------------------------------------------------------------: | -| 1 | 2D_innerBC_dielectric_surface_charge | PICLAS_PETSC = ON | Poisson-PIC,Dielectric surface charging,Cartesian geometry, CalcElectricTimeDerivative=T | nProcs=1,2,5,7,12 | DG_Source,DG_SourceExt,ElemData | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/2D_innerBC_dielectric_surface_charge/readme.md) | -| 2 | parallel_plates | - | Poisson-PIC,CalcCoupledPower,Part-LorentzType=non-relativistic (0), linear potential BC | nProcs=1 | PartAnalyzeLeapfrog_ref.csv | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates/readme.md) | -| 3 | parallel_plates_AC | - | Poisson-PIC,CalcCoupledPower | nProcs=1 | PartAnalyzeLeapfrog_ref.csv | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_AC/readme.md) | -| 4 | parallel_plates_fixed_power_input | PICLAS_PETSC = ON | Poisson-PIC,CalcCoupledPower+fixed input power (via potential BC) | nProcs=1,2,4,5 | PartAnalyzeLeapfrog_ref.csv | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_fixed_power_input/readme.md) | -| 5 | parallel_plates_SEE_Dunaevsky2003 | - | Poisson-PIC (no deposition), secondary electron emission (SEE-E model by Dunaevsky) | nProcs=1,2,5,8,10 | different SEE yields depending on bombarding e- energy on quartz (SiO2) | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_SEE_Dunaevsky2003/readme.md) | -| 6 | parallel_plates_SEE-I | - | Poisson-PIC (no deposition), secondary electron emission (SEE-I model) | nProcs=1,2,5,10 | 13 % and 1 % of bombarding ions create secondary electrons | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_SEE-I/readme.md) | -| 7 | parallel_plates_SEE_Morozov2004 | - | Poisson-PIC (no deposition), secondary electron emission (SEE-E model by Morozov) | nProcs=1,2,5,8,10 | 1 and 2 SEE from bombarding electrons on dielectric surfaces | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_SEE_Morozov2004/parameter.ini) | -| 8 | parallel_plates_SEE_Phelps1999 | - | Poisson-PIC (no deposition), secondary electron emission (SEE-E model by Phelps) | nProcs=1,2,5,8,10 | different SEE yields depending on bombarding Ar+ energy on copper | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_SEE_Phelps1999/parameter.ini) | -| 9 | Dielectric_sphere_surface_charging | - | Poisson-PIC,Dielectric surface charging | nProcs=1,2,3,7,12 | DG_Source,DG_SourceExt,ElemData,DielectricGlobal | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/Dielectric_sphere_surface_charging/readme.md) | -| 10 | Dielectric_sphere_surface_charging_mortar | - | Poisson-PIC,Dielectric surface charging,mortars | nProcs=1,2,3,7,12 | DG_Source,DG_SourceExt,ElemData,DielectricGlobal | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/Dielectric_sphere_surface_charging_mortar/readme.md) | -| 11 | Dielectric_sphere_surface_charging_PStateBound | - | Poisson-PIC,Dielectric surface charging,PartStateBoundary | nProcs=1,2 | PartStateBoundary,DSMCSurfState,DG_Source,DG_SourceExt,ElemData,DielectricGlobal | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/Dielectric_sphere_surface_charging_PStateBound/readme.md) | +| **No.** | **Case** | **CMAKE-CONFIG** | **Feature** | **Execution** | **Comparing** | **Readme** | +| :-----: | :--------------------------------------------: | :---------------: | :--------------------------------------------------------------------------------------------------------------------------------: | :---------------: | :------------------------------------------------------------------------------: | :-------------------------------------------------------------------------------------------------------: | +| 1 | 2D_innerBC_dielectric_surface_charge | PICLAS_PETSC = ON | Poisson-PIC,Dielectric surface charging,Cartesian geometry, CalcElectricTimeDerivative=T | nProcs=1,2,5,7,12 | DG_Source,DG_SourceExt,ElemData | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/2D_innerBC_dielectric_surface_charge/readme.md) | +| 4 | MCC_EBeam_SpeciesSpecificTimestep | | 1D-PIC-MCC electron beam, emission current surface flux and species-specific time step for electrons, using ManualTimeStep for MCC | nProcs=4 | Number density (PartAnalyze.csv) | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/readme.md) | +| 2 | parallel_plates | - | Poisson-PIC,CalcCoupledPower,Part-LorentzType=non-relativistic (0), linear potential BC | nProcs=1 | PartAnalyzeLeapfrog_ref.csv | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates/readme.md) | +| 3 | parallel_plates_AC | - | Poisson-PIC,CalcCoupledPower | nProcs=1 | PartAnalyzeLeapfrog_ref.csv | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_AC/readme.md) | +| 4 | parallel_plates_fixed_power_input | PICLAS_PETSC = ON | Poisson-PIC,CalcCoupledPower+fixed input power (via potential BC) | nProcs=1,2,4,5 | PartAnalyzeLeapfrog_ref.csv | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_fixed_power_input/readme.md) | +| 5 | parallel_plates_SEE_Dunaevsky2003 | - | Poisson-PIC (no deposition), secondary electron emission (SEE-E model by Dunaevsky) | nProcs=1,2,5,8,10 | different SEE yields depending on bombarding e- energy on quartz (SiO2) | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_SEE_Dunaevsky2003/readme.md) | +| 6 | parallel_plates_SEE-I | - | Poisson-PIC (no deposition), secondary electron emission (SEE-I model) | nProcs=1,2,5,10 | 13 % and 1 % of bombarding ions create secondary electrons | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_SEE-I/readme.md) | +| 7 | parallel_plates_SEE_Morozov2004 | - | Poisson-PIC (no deposition), secondary electron emission (SEE-E model by Morozov) | nProcs=1,2,5,8,10 | 1 and 2 SEE from bombarding electrons on dielectric surfaces | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_SEE_Morozov2004/parameter.ini) | +| 8 | parallel_plates_SEE_Phelps1999 | - | Poisson-PIC (no deposition), secondary electron emission (SEE-E model by Phelps) | nProcs=1,2,5,8,10 | different SEE yields depending on bombarding Ar+ energy on copper | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_SEE_Phelps1999/parameter.ini) | +| 9 | Dielectric_sphere_surface_charging | - | Poisson-PIC,Dielectric surface charging | nProcs=1,2,3,7,12 | DG_Source,DG_SourceExt,ElemData,DielectricGlobal | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/Dielectric_sphere_surface_charging/readme.md) | +| 10 | Dielectric_sphere_surface_charging_mortar | - | Poisson-PIC,Dielectric surface charging,mortars | nProcs=1,2,3,7,12 | DG_Source,DG_SourceExt,ElemData,DielectricGlobal | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/Dielectric_sphere_surface_charging_mortar/readme.md) | +| 11 | Dielectric_sphere_surface_charging_PStateBound | - | Poisson-PIC,Dielectric surface charging,PartStateBoundary | nProcs=1,2 | PartStateBoundary,DSMCSurfState,DG_Source,DG_SourceExt,ElemData,DielectricGlobal | [Link](regressioncheck/NIG_PIC_poisson_Leapfrog/Dielectric_sphere_surface_charging_PStateBound/readme.md) | ### NIG_PIC_poisson_Boris-Leapfrog @@ -403,43 +411,65 @@ Pure Poisson solver without particles: [Link to build](regressioncheck/NIG_poiss Test all features of photoionization within the HDG solver (without interpolation and deposition): [Link to build](regressioncheck/NIG_Photoionization/builds.ini). -| **No.** | **Case** | **CMAKE-CONFIG** | **Feature** | **Execution** | **Comparing** | **Readme** | -| :-----: | :---------------------------: | :--------------: | :--------------------------------------------------------------------------------------------------------------------------: | :------------: | :--------------------------------------------------------------------------------------------------------------------: | :---------------------------------------------------------------------------------: | -| 1 | volume_emission | | photoionization in the volume (circle and honeycomb) | nProcs=1,2,5,8 | the total number of real electrons in the system with an analytical expression | [Link](regressioncheck/NIG_Photoionization/volume_emission/readme.md) | -| 2 | volume_emission_rectangle | | photoionization in the volume (rectangle) | nProcs=1,2,5,8 | the total number of real electrons in the system with a numerical ref. solution | [Link](regressioncheck/NIG_Photoionization/volume_emission_rectangle/readme.md) | -| 3 | surface_emission | | secondary electron emission from a surface (circle and honeycomb) | nProcs=1,2,5,8 | the total number of real electrons in the system with an analytical expression | [Link](regressioncheck/NIG_Photoionization/surface_emission/readme.md) | -| 4 | surface_emission_rectangle | | secondary electron emission from a surface (rectangle), PartBCIndex=1 (BoundaryParticleOutput), emission-specific MPF (vMPF) | nProcs=1,2,5,8 | the total number of real electrons in the system with a numerical ref. solution | [Link](regressioncheck/NIG_Photoionization/surface_emission_rectangle/readme.md) | -| 5 | volume_emission_polychromatic | | photoionization in the volume with polychromatic photon spectrum and energy-dependent cross-section data | nProcs=1,2,5,8 | the total number of real electrons in the system with a reference solution and particle numbers for different MPFs | [Link](regressioncheck/NIG_Photoionization/volume_emission_polychromatic/readme.md) | -| 6 | volume_emission_vMPF | | photoionization in the volume with vMPF | nProcs=1,2,5,8 | the total number of real electrons in the system with an analytical expression and particle numbers for different MPFs | [Link](regressioncheck/NIG_Photoionization/volume_emission_vMPF/readme.md) | +| **No.** | **Case** | **CMAKE-CONFIG** | **Feature** | **Execution** | **Comparing** | **Readme** | +| :-----: | :---------------------------: | :--------------: | :--------------------------------------------------------------------------------------------------------------------------: | :------------: | :--------------------------------------------------------------------------------------------------------------------: | :---------------------------------------------------------------------------------: | +| 1 | surface_emission/ | | Photoionization: Surface Emission via SEE | nProcs= 1,2,5,8 | the total number of real electrons in the system with an analytical expression | [Link](regressioncheck/NIG_Photoionizationsurface_emission/readme.md) | +| 2 | surface_emission_rectangle/ | | Secondary electron emission from a surface (rectangle), PartBCIndex=1 (BoundaryParticleOutput), emission-specific MPF (vMPF) | nProcs= 1,2,5,8 | the total number of real electrons in the system with a numerical ref. solution | [Link](regressioncheck/NIG_Photoionizationsurface_emission_rectangle/readme.md) | +| 3 | surface_emission_rectangle_ray_trace/ | | Photoionization: Surface Emission via SEE for ray tracing | nProcs= 1,2,5,8,11,25 | RadiationSurfState.h5 and RadiationVolState.h5 with reference files, the total number of real electrons in the system with a numerical ref. solution | [Link](regressioncheck/NIG_Photoionizationsurface_emission_rectangle_ray_trace/readme.md) | +| 4 | surface_emission_rectangle_ray_trace_high-order/ | | Photoionization: Surface Emission via SEE for ray tracing with high-order refinement | nProcs= 1,2,5,8,11,25 | RadiationSurfState.h5 and RadiationVolState.h5 with reference files, the total number of real electrons in the system with a numerical ref. solution | [Link](regressioncheck/NIG_Photoionizationsurface_emission_rectangle_ray_trace_high-order/readme.md) | +| 5 | volume_emission/ | | Photoionization in the volume (circle and honeycomb) | nProcs= 1,2,5,8 | the total number of real electrons in the system with an analytical expression | [Link](regressioncheck/NIG_Photoionizationvolume_emission/readme.md) | +| 6 | volume_emission_polychromatic/ | | Photoionization in the volume with polychromatic photon spectrum and energy-dependent cross-section data | nProcs= 1,2,5,8 | the total number of real electrons in the system with a reference solution and particle numbers for different MPFs | [Link](regressioncheck/NIG_Photoionizationvolume_emission_polychromatic/readme.md) | +| 7 | volume_emission_rectangle/ | | Photoionization in the volume (rectangle) | nProcs= 1,2,5,8 | the total number of real electrons in the system with a numerical ref. solution | [Link](regressioncheck/NIG_Photoionizationvolume_emission_rectangle/readme.md) | +| 8 | volume_emission_rectangle_ray_trace_high-order/ | | Photoionization in the volume (rectangle) for ray tracing with high-order refinement | nProcs= 1,2,5,8 | the total number of real electrons in the system with a numerical ref. solution | [Link](regressioncheck/NIG_Photoionizationvolume_emission_rectangle_ray_trace_high-order/readme.md) | +| 9 | volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/ | | Photoionization in the volume (rectangle) for ray tracing with high-order refinement and bilinear tracking | nProcs= 1,2,5,8 | the total number of real electrons in the system with a numerical ref. solution | [Link](regressioncheck/NIG_Photoionizationvolume_emission_rectangle_ray_trace_high-order_Cubit_3to1/readme.md) | +| 10 | volume_emission_vMPF/ | | Photoionization in the volume with vMPF | nProcs= 1,2,5,8 | the total number of real electrons in the system with an analytical expression and particle numbers for different MPFs | [Link](regressioncheck/NIG_Photoionizationvolume_emission_vMPF/readme.md) | + +### NIG_Radiation + +Test all features of radiation timedisc (cell-local emission using the radiation solver and radiative transfer using the radiative transfer solver): [Link to build](regressioncheck/NIG_Radiation/builds.ini). + +| **No.** | **Case** | **CMAKE-CONFIG** | **Feature** | **Execution** | **Comparing** | **Readme** | +| :-----: | :---------------------------: | :--------------: | :--------------------------------------------------------------------------------------------------------------------------: | :------------: | :--------------------------------------------------------------------------------------------------------------------: | :---------------------------------------------------------------------------------: | +| 1 | Rad_Emission_SingleCell_N/ | | Radiation: Cell-local emission of atomic nitrogen | nProcs= 1 | emission spectrum of N | [Link](regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/readme.md) | +| 2 | Rad_Emission_SingleCell_O/ | | Radiation: Cell-local emission of atomic oxygen | nProcs= 1 | emission spectrum of O | [Link](regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/readme.md) | +| 3 | RadTrans_Cylinder_2D / | | Radiation: two-dimensional rotationally symmetric radiative transfer (semi-infinite cylinder with with a homogeneous medium emitting blackbody radiation) | nProcs= 1,2,3,6 | divergence of the heatflux | [Link](regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/readme.md) | +| 4 | RadTrans_Cylinder_3D / | | Radiation: three-dimensional radiative transfer (semi-infinite cylinder with with a homogeneous medium emitting blackbody radiation) | nProcs= 1,2,3,6 | divergence of the heatflux | [Link](regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/readme.md) | + ## Weekly Overview of the test cases performed every week. -| **No.** | **Case** | **CMAKE-CONFIG** | **Feature** | **Execution** | **Comparing** | **Readme** | -| :-----: | :----------------------------------------: | :-------------------------------------------------------: | :-------------------------------------------------------------------------------------------------------------: | :---------------------------: | :-------------------------------------------------------------------------------: | :-----------------------------------------------------------------------------------: | -| 1 | plasma_wave | [PIC-Maxwell](regressioncheck/WEK_PIC_maxwell/builds.ini) | Maxwell-PIC,SF1D, FastPeriodic | nProcs=6, IMEX for ImplicitO4 | W_el LineIntegration (FieldAnalyze.csv) | [Link](regressioncheck/WEK_PIC_maxwell/plasma_wave/readme.md) | -| ** | 3D_periodic_shape_function | ** | Maxwell-PIC,shape function deposition over periodic sides 3D | nProcs= 1,2,6,10,20 | L2 error and PartAnalyze.csv | [Link](regressioncheck/WEK_PIC_maxwell/3D_periodic_shape_function/readme.md) | -| ** | 3D_periodic_CVWM | ** | Maxwell-PIC,CVWM over periodic sides 3D with 1000 elements | nProcs= 1,2,6,10,15,20,30 | L2 error and PartAnalyze.csv | [Link](regressioncheck/WEK_PIC_maxwell/3D_periodic_CVWM/readme.md) | -| ** | 3D_periodic_CVWM_split2hex | ** | Maxwell-PIC,CVWM over periodic sides 3D and split2hex grid with 768 hex elements | nProcs= 1,2,6,10,15,20,30 | L2 error and PartAnalyze.csv | [Link](regressioncheck/WEK_PIC_maxwell/3D_periodic_CVWM_split2hex/readme.md) | -| 2 | HEMPT-90deg-symmetry | [PIC-HDG](regressioncheck/WEK_PIC_poisson/builds.ini) | create mesh (hopr) and external magnetic field (superB) and use both in simulation | nProcs=1,10,20 | | [Link](regressioncheck/WEK_PIC_poisson/HEMPT-90deg-symmetry/readme.md) | -| 3 | CHEM_EQUI_diss_CH4 | [Reservoir](regressioncheck/WEK_Reservoir/builds.ini) | Relaxation into equilibrium with dissociation and recombination of CH4 | nProcs=2 | PartAnalyze_ref.csv | [Link](regressioncheck/WEK_Reservoir/CHEM_EQUI_diss_CH4/readme.md) | -| ** | CHEM_EQUI_exch_CH3-H | ** | Relaxation into equilibrium with exchange/radical reaction of CH3+H <-> CH2+H2 | nProcs=2 | PartAnalyze_ref.csv | [Link](regressioncheck/WEK_Reservoir/CHEM_EQUI_exch_CH3-H/readme.md) | -| ** | CHEM_EQUI_ionization_H | ** | Relaxation into equilibrium with ionization and recombination of H | nProcs=1 | PartAnalyze_ref.csv | [Link](regressioncheck/WEK_Reservoir/CHEM_EQUI_ionization_H/readme.md) | -| ** | CHEM_EQUI_diss_CH4_2DAxi_RadWeight | ** | Analogous to CHEM_EQUI_diss_CH4 with 2D axisymmetric mesh with radial weighting | nProcs=2 | PartAnalyze_ref.csv | [Link](regressioncheck/WEK_Reservoir/CHEM_EQUI_diss_CH4_2DAxi_RadWeight/readme.md) | -| ** | CHEM_EQUI_Titan_Chemistry | ** | Reservoir simulation of conditions similar to Titan's atmosphere (18 species, 28 reactions) | nProcs=2 | PartAnalyze_ref.csv | [Link](regressioncheck/WEK_Reservoir/CHEM_EQUI_Titan_Chemistry/readme.md) | -| ** | MCC_MultiSpec_XSec | ** | Multi-species reservoir: Collision rates for neutral-electrons through cross-section data | nProcs=1 | | [Link](regressioncheck/WEK_Reservoir/MCC_MultiSpec_XSec/readme.md) | -| ** | MCC_MultiSpec_XSec_TCE_QK_Chem | ** | Multi-species reservoir: QK ionization and TCE dissociation | nProcs=2 | | [Link](regressioncheck/WEK_Reservoir/MCC_MultiSpec_XSec_Chem/readme.md) | -| ** | BGG_MultiSpec_XSec_Elec | ** | Background gas reservoir with VHS: Electronic excitation rates for neutral-electrons through cross-section data | nProcs=1 | | [Link](regressioncheck/WEK_Reservoir/BGG_MultiSpec_XSec_Elec/readme.md) | -| ** | MCC_N2_XSec_Elec | ** | Regular reservoir with MCC/VHS: Electronic excitation rates for neutral-electrons through cross-section data | nProcs=1 | | [Link](regressioncheck/WEK_Reservoir/MCC_N2_XSec_Elec/readme.md) | -| ** | 1D_Sod_Shocktube | ** | 1D test case shock tube | nProcs=1 | | [Link](regressioncheck/WEK_Reservoir/1D_Sod_Shocktube/readme.md) | -| 4 | ChannelFlow_AdaptiveBoundary_ConstPressure | [DSMC](regressioncheck/WEK_DSMC/builds.ini) | Pressure gradient driven channel flow with adaptive surface flux boundary conditions | nProcs=6 | PartAnalyze: Average pressure and mass flow rate at the adaptive surface flux BCs | [Link](regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/readme.md) | -| ** | Flow_Argon_Cylinder_Curved | ** | Hypersonic Argon flow around a cylinder (pseudo 2D) with DSMC on a curved mesh | nProcs=2 | | [Link](regressioncheck/WEK_DSMC/Flow_Argon_Cylinder_Curved/readme.md) | -| ** | Flow_Argon_Cylinder_LinearMesh | ** | Hypersonic Argon flow around a cylinder (2D) with DSMC on a linear mesh | nProcs=4 | | [Link](regressioncheck/WEK_DSMC/Flow_Argon_Cylinder_LinearMesh/readme.md) | -| ** | Flow_N2_70degCone | ** | 2D axisymmetric 70 degree cone | nProcs=6 | Surface Sampling, includes CalcSurfaceImpact and adaptive wall temperature | [Link](regressioncheck/WEK_DSMC/Flow_N2_70degCone/readme.md) | -| ** | fully_periodic_3D | ** | Periodic boundary conditions in all three directions | nProcs=10,20,30 | Check whether particles end up outside of the domain | [Link](regressioncheck/WEK_DSMC/fully_periodic_3D/readme.md) | -| ** | Surface_Sticking_Coefficient | ** | Channel flow with a sticking coefficient model | nProcs=5 | Surface sampling | [Link](regressioncheck/WEK_DSMC/Surface_Sticking_Coefficient/readme.md) | -| 5 | Flow_N2-O2_70degCone | [BGK](regressioncheck/WEK_BGKFlow/builds.ini) | 2D axisymmetric 70 degree cone with a N2-O2 mixture | nProcs=6 | | [Link](regressioncheck/WEK_DSMC/Flow_N2-O2_70degCone/readme.md) | -| ** | Flow_N2_70degCone | ** | 2D axisymmetric 70 degree cone | nProcs=6 | | [Link](regressioncheck/WEK_DSMC/Flow_N2_70degCone/readme.md) | -| ** | MultiSpec_Supersonic_Couette_Ar-He | ** | Supersonic Couette flow with an Ar-He mixture | nProcs=5 | Temperature | [Link](regressioncheck/WEK_DSMC/MultiSpec_Supersonic_Couette_Ar-He/readme.md) | -| 6 | Flow_N2_70degCone | [FP](regressioncheck/WEK_FPFlow/builds.ini) | 2D axisymmetric 70 degree cone | nProcs=6 | Surface Sampling, includes CalcSurfaceImpact | [Link](regressioncheck/WEK_DSMC/Flow_N2_70degCone/readme.md) | +| **No.** | **Case** | **CMAKE-CONFIG** | **Feature** | **Execution** | **Comparing** | **Readme** | +| :-----: | :-----------------------------------------------------: | :-------------------------------------------------------: | :------------------------------------------------------------------------------------------------------------------- | :---------------------------: | :-------------------------------------------------------------------------------- | :------------------------------------------------------------------------------------------------: | +| 1 | plasma_wave | [PIC-Maxwell](regressioncheck/WEK_PIC_maxwell/builds.ini) | Maxwell-PIC,SF1D, FastPeriodic | nProcs=6, IMEX for ImplicitO4 | W_el LineIntegration (FieldAnalyze.csv) | [Link](regressioncheck/WEK_PIC_maxwell/plasma_wave/readme.md) | +| ** | 3D_periodic_shape_function | ** | Maxwell-PIC,shape function deposition over periodic sides 3D | nProcs= 1,2,6,10,20 | L2 error and PartAnalyze.csv | [Link](regressioncheck/WEK_PIC_maxwell/3D_periodic_shape_function/readme.md) | +| ** | 3D_periodic_CVWM | ** | Maxwell-PIC,CVWM over periodic sides 3D with 1000 elements | nProcs= 1,2,6,10,15,20,30 | L2 error and PartAnalyze.csv | [Link](regressioncheck/WEK_PIC_maxwell/3D_periodic_CVWM/readme.md) | +| ** | 3D_periodic_CVWM_split2hex | ** | Maxwell-PIC,CVWM over periodic sides 3D and split2hex grid with 768 hex elements | nProcs= 1,2,6,10,15,20,30 | L2 error and PartAnalyze.csv | [Link](regressioncheck/WEK_PIC_maxwell/3D_periodic_CVWM_split2hex/readme.md) | +| 2 | HEMPT-90deg-symmetry | [PIC-HDG](regressioncheck/WEK_PIC_poisson/builds.ini) | create mesh (hopr) and external magnetic field (superB) and use both in simulation | nProcs=1,10,20 | | [Link](regressioncheck/WEK_PIC_poisson/HEMPT-90deg-symmetry/readme.md) | +| 3 | CHEM_EQUI_diss_CH4 | [Reservoir](regressioncheck/WEK_Reservoir/builds.ini) | Relaxation into equilibrium with dissociation and recombination of CH4 | nProcs=2 | PartAnalyze_ref.csv | [Link](regressioncheck/WEK_Reservoir/CHEM_EQUI_diss_CH4/readme.md) | +| ** | CHEM_EQUI_exch_CH3-H | ** | Relaxation into equilibrium with exchange/radical reaction of CH3+H <-> CH2+H2 | nProcs=2 | PartAnalyze_ref.csv | [Link](regressioncheck/WEK_Reservoir/CHEM_EQUI_exch_CH3-H/readme.md) | +| ** | CHEM_EQUI_ionization_H | ** | Relaxation into equilibrium with ionization and recombination of H | nProcs=1 | PartAnalyze_ref.csv | [Link](regressioncheck/WEK_Reservoir/CHEM_EQUI_ionization_H/readme.md) | +| ** | CHEM_EQUI_diss_CH4_2DAxi_RadWeight | ** | Analogous to CHEM_EQUI_diss_CH4 with 2D axisymmetric mesh with radial weighting | nProcs=2 | PartAnalyze_ref.csv | [Link](regressioncheck/WEK_Reservoir/CHEM_EQUI_diss_CH4_2DAxi_RadWeight/readme.md) | +| ** | CHEM_EQUI_Titan_Chemistry | ** | Reservoir simulation of conditions similar to Titan's atmosphere (18 species, 28 reactions) | nProcs=2 | PartAnalyze_ref.csv | [Link](regressioncheck/WEK_Reservoir/CHEM_EQUI_Titan_Chemistry/readme.md) | +| ** | MCC_MultiSpec_XSec | ** | Multi-species reservoir: Collision rates for neutral-electrons through cross-section data | nProcs=1 | | [Link](regressioncheck/WEK_Reservoir/MCC_MultiSpec_XSec/readme.md) | +| ** | MCC_MultiSpec_XSec_TCE_QK_Chem | ** | Multi-species reservoir: QK ionization and TCE dissociation | nProcs=2 | | [Link](regressioncheck/WEK_Reservoir/MCC_MultiSpec_XSec_Chem/readme.md) | +| ** | BGG_MultiSpec_XSec_Elec | ** | Background gas reservoir with VHS: Electronic excitation rates for neutral-electrons through cross-section data | nProcs=1 | | [Link](regressioncheck/WEK_Reservoir/BGG_MultiSpec_XSec_Elec/readme.md) | +| ** | MCC_N2_XSec_Elec | ** | Regular reservoir with MCC/VHS: Electronic excitation rates for neutral-electrons through cross-section data | nProcs=1 | | [Link](regressioncheck/WEK_Reservoir/MCC_N2_XSec_Elec/readme.md) | +| ** | 1D_Sod_Shocktube | [DSMC](regressioncheck/WEK_DSMC/builds.ini) | 1D test case shock tube | nProcs=6 | DSMCState | [Link](regressioncheck/WEK_Reservoir/1D_Sod_Shocktube/readme.md) | +| 4 | 2DAxi_ChannelFlow_ConstPressure_TruncAverage | ** | 2D axisymmetric: Pressure gradient driven pipe flow with adaptive surface flux, using a truncated running average | nProcs=6 | PartAnalyze: Average pressure and mass flow rate at the adaptive surface flux BCs | [Link](regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/readme.md) | +| 4 | ChannelFlow_AdaptiveBoundary_ConstMassflow | ** | Constant massflow driven channel flow with adaptive surface flux | nProcs=6 | PartAnalyze: Average pressure and mass flow rate at the adaptive surface flux BCs | [Link](regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstMassflow/readme.md) | +| 4 | ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage | ** | Pressure gradient driven channel flow with adaptive surface flux, using a fixed average for the sampling | nProcs=6 | PartAnalyze: Average pressure at the adaptive surface flux BCs | [Link](regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/readme.md) | +| 4 | ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation | ** | Pressure gradient driven channel flow with adaptive surface flux, using a relaxation factor for the sampling | nProcs=6 | PartAnalyze: Average pressure at the adaptive surface flux BCs | [Link](regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/readme.md) | +| 4 | ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage | ** | Pressure gradient driven channel flow with adaptive surface flux, using a truncated running average for the sampling | nProcs=6 | PartAnalyze: Average pressure at the adaptive surface flux BCs | [Link](regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/readme.md) | +| ** | Flow_Argon_Cylinder_Curved | ** | Hypersonic Argon flow around a cylinder (pseudo 2D) with DSMC on a curved mesh | nProcs=2 | | [Link](regressioncheck/WEK_DSMC/Flow_Argon_Cylinder_Curved/readme.md) | +| ** | Flow_Argon_Cylinder_LinearMesh | ** | Hypersonic Argon flow around a cylinder (2D) with DSMC on a linear mesh | nProcs=4 | | [Link](regressioncheck/WEK_DSMC/Flow_Argon_Cylinder_LinearMesh/readme.md) | +| ** | Flow_N2_70degCone | ** | 2D axisymmetric 70 degree cone | nProcs=6 | Surface Sampling, includes CalcSurfaceImpact and adaptive wall temperature | [Link](regressioncheck/WEK_DSMC/Flow_N2_70degCone/readme.md) | +| ** | fully_periodic_3D | ** | Periodic boundary conditions in all three directions | nProcs=10,20,30 | Check whether particles end up outside of the domain | [Link](regressioncheck/WEK_DSMC/fully_periodic_3D/readme.md) | +| ** | Surface_Sticking_Coefficient | ** | Channel flow with a sticking coefficient model | nProcs=5 | Surface sampling | [Link](regressioncheck/WEK_DSMC/Surface_Sticking_Coefficient/readme.md) | +| 5 | Flow_N2_70degCone | [BGK](regressioncheck/WEK_BGKFlow/builds.ini) | 2D axisymmetric 70 degree cone | nProcs=6 | | [Link](regressioncheck/WEK_DSMC/Flow_N2_70degCone/readme.md) | +| ** | MultiSpec_Supersonic_Couette_Ar-He | ** | Supersonic Couette flow with an Ar-He mixture | nProcs=5 | Temperature | [Link](regressioncheck/WEK_DSMC/MultiSpec_Supersonic_Couette_Ar-He/readme.md) | +| ** | MultiSpec_Supersonic_Couette_CO2-N2 | ** | Supersonic Couette flow with a CO2-N2 mixture | nProcs=5 | Temperature | [Link](regressioncheck/WEK_DSMC/MultiSpec_Supersonic_Couette_CO2-N2/readme.md) | +| 6 | Flow_N2_70degCone | [FP](regressioncheck/WEK_FPFlow/builds.ini) | 2D axisymmetric 70 degree cone | nProcs=6 | Surface Sampling, includes CalcSurfaceImpact | [Link](regressioncheck/WEK_DSMC/Flow_N2_70degCone/readme.md) | +| 7 | Flow_N2-N_70degConeHot | [DSMC](regressioncheck/WEK_DSMC/builds.ini) | 2D axisymmetric 70 degree cone (hotter and with N to get some radiation in the next step) | nProcs=6 | Surface Sampling | [Link](regressioncheck/WEK_DSMC/Flow_N2-N_70degConeHot/readme.md) | +| ** | Flow_N2-N_70degConeHot | [Radiation](regressioncheck/WEK_Radiation/builds.ini) | using previously simulated WEK_DSMC/Flow_N2_70degCone results to check radiation tool chain (write out DSMC results, readin those results, radiation solver, radiative transfer, piclas2vtk) | nProcs=6 | Surface heat flux | [Link](regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/readme.md) | diff --git a/docs/documentation/buildHTML.sh b/docs/documentation/buildHTML.sh index 05d0a4359..e5c94b2bb 100755 --- a/docs/documentation/buildHTML.sh +++ b/docs/documentation/buildHTML.sh @@ -1,2 +1,15 @@ -# Compile html files -python3 -m sphinx -T -E -b html -d _build/doctrees -D language=en . _build/html +#!/bin/bash + +# Check prerequisites +python3 -c "import sphinx" + +# $? Stores the exit value of the last command that was executed. +if [[ $? -eq 0 ]]; then + # Compile html files + python3 -m sphinx -T -E -b html -d _build/doctrees -D language=en . _build/html + + # Output info where the html file is + echo -e "\nThe HTML files have been created. Run, e.g., 'firefox _build/html/index.html &' to view the documentation." +else + echo -e "\nError: Could not build the documentation due to import errors in python! Fix them and run the script again." +fi diff --git a/docs/documentation/buildPDF.sh b/docs/documentation/buildPDF.sh index 83fa5e77b..302088238 100755 --- a/docs/documentation/buildPDF.sh +++ b/docs/documentation/buildPDF.sh @@ -1,8 +1,21 @@ -# Compile latex files -python3 -m sphinx -b latex -D language=en -d _build/doctrees . _build/latex +#!/bin/bash -# Switch to latex source files -cd _build/latex +# Check prerequisites +python3 -c "import sphinx" -# Compile pdf file(s) -latexmk -r latexmkrc -pdf -f -dvi- -ps- -jobname=piclas -interaction=nonstopmode +# $? Stores the exit value of the last command that was executed. +if [[ $? -eq 0 ]]; then + # Compile latex files + python3 -m sphinx -b latex -D language=en -d _build/doctrees . _build/latex + + # Switch to latex source files + cd _build/latex + + # Compile pdf file(s) + latexmk -r latexmkrc -pdf -f -dvi- -ps- -jobname=piclas -interaction=nonstopmode + + # Output info where the pdf file is + echo -e "\n The PDF has been created under ./_build/latex/piclas.pdf" +else + echo -e "\nError: Could not build the documentation due to import errors in python! Fix them and run the script again." +fi diff --git a/docs/documentation/conf.py b/docs/documentation/conf.py index 68f20396f..f42592400 100644 --- a/docs/documentation/conf.py +++ b/docs/documentation/conf.py @@ -40,9 +40,13 @@ 'sphinx.ext.autosectionlabel', 'sphinxcontrib.bibtex', 'sphinx_rtd_theme', + 'sphinx_rtd_size', 'myst_parser' ] +# Set width +sphinx_rtd_size_width='98%' + # Add any paths that contain templates here, relative to this directory. templates_path = ['_templates'] diff --git a/docs/documentation/developerguide/bestpractices.md b/docs/documentation/developerguide/bestpractices.md new file mode 100644 index 000000000..1cef40209 --- /dev/null +++ b/docs/documentation/developerguide/bestpractices.md @@ -0,0 +1,134 @@ +# Best Practices + +The following collection of best practice guidelines are intended to prevent bugs and improve the computational performance. + +## MPI + +The general rules can be summarized as follows: + +1. The first rule of MPI is: You do not send subsets of arrays, only complete continuous data ranges. +2. The second rule of MPI is: You do not send subsets of arrays, only complete continuous data ranges. +3. Third rule of MPI: Someone sends non-continuous data, the simulation is over. +4. Fourth rule: Only two processors to a single send-receive message. +5. Fifth rule: Only one processor access (read or write) to a shared memory region. + +Please also read the general implementation information and, e.g., mappings used for elements, sides and nodes in the chapter +{ref}`developerguide/mpi:MPI Implementation`. + +## Shared Memory Windows + +The following principles should always be considered when using shared memory windows + +- Only the node root process initializes the shared memory array + + ! Allocate the shared memory window + CALL Allocate_Shared((/nUniqueGlobalNodes/), NodeVolume_Shared_Win, NodeVolume_Shared) + + ! Lock the window + CALL MPI_WIN_LOCK_ALL(0, NodeVolume_Shared_Win, IERROR) + + ! Set pointer + NodeVolume => NodeVolume_Shared + + ! Only CN root nullifies + IF (myComputeNodeRank.EQ.0) NodeVolume = 0.0 + + ! This sync/barrier is required as it cannot be guaranteed that the zeros have been + ! written to memory by the time the MPI_REDUCE is executed (see MPI specification). + ! Until the Sync is complete, the status is undefined, i.e., old or new value or utter + ! nonsense. + CALL BARRIER_AND_SYNC(NodeVolume_Shared_Win, MPI_COMM_SHARED) + +- When all processes on a node write exclusively to their separate region in the shared memory array, using designated elements IDs which are + assigned to a single process only + + ! Get offset + ! J_N is only built for local DG elements. Therefore, array is only filled for elements on the same compute node + offsetElemCNProc = offsetElem - offsetComputeNodeElem + + ! Allocate shared array + CALL Allocate_Shared((/nComputeNodeElems/),ElemVolume_Shared_Win,ElemVolume_Shared) + ... + + ! Calculate element volumes + DO iElem = 1,nElems + CNElemID=iElem+offsetElemCNProc + !--- Calculate and save volume of element iElem + J_N(1,0:PP_N,0:PP_N,0:PP_N)=1./sJ(:,:,:,iElem) + DO k=0,PP_N; DO j=0,PP_N; DO i=0,PP_N + ElemVolume_Shared(CNElemID) = ElemVolume_Shared(CNElemID) + wGP(i)*wGP(j)*wGP(k)*J_N(1,i,j,k) + END DO; END DO; END DO + END DO + +- When all processes on a node write to all regions in the shared memory array, an additional local array is required, which has to be reduced to the shared array at the end + + CALL Allocate_Shared((/nSpecies,4,nSurfSample,nSurfSample,nComputeNodeSurfTotalSides/),SampWallImpactEnergy_Shared_Win,SampWallImpactEnergy_Shared) + CALL MPI_WIN_LOCK_ALL(0,SampWallImpactEnergy_Shared_Win,IERROR) + IF (myComputeNodeRank.EQ.0) SampWallImpactEnergy_Shared = 0. + CALL BARRIER_AND_SYNC(SampWallImpactEnergy_Shared_Win,MPI_COMM_SHARED) + ALLOCATE(SampWallImpactEnergy(1:nSpecies,1:4,1:nSurfSample,1:nSurfSample,1:nComputeNodeSurfTotalSides)) + SampWallImpactEnergy = 0. + SampWallImpactEnergy(SpecID,1,SubP,SubQ,SurfSideID) = SampWallImpactEnergy(SpecID,1,SubP,SubQ,SurfSideID) + ETrans * MPF + CALL MPI_REDUCE(SampWallImpactEnergy,SampWallImpactEnergy_Shared,MessageSize,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_SHARED,IERROR) + CALL BARRIER_AND_SYNC(SampWallImpactEnergy_Shared_Win,MPI_COMM_SHARED) + +- When possible, never read from the shared memory array in a round robin manner, as shown in this [commit [eaff78c]](https://github.com/piclas-framework/piclas/commit/eaff78c158884e0bab05c555bf72b4ff6198e42f). + Split the work and then use `MPI_REDUCE` or `MPI_ALLREDUCE`. + Instead of + + CNVolume = SUM(ElemVolume_Shared(:)) + + where all processes traverse over the same memory addresses, which slows down the computation, use + + offsetElemCNProc = offsetElem - offsetComputeNodeElem + CNVolume = SUM(ElemVolume_Shared(offsetElemCNProc+1:offsetElemCNProc+nElems)) + CALL MPI_ALLREDUCE(MPI_IN_PLACE,CNVolume,1,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_SHARED,iError) + + to split the operations and use MPI to distribute the information among the processes. + +- Atomic MPI operations on shared memory + - Example 1: [Store the min/max extent when building the CN FIBGM [6350cc2]](https://github.com/piclas-framework/piclas/commit/6350cc2575d15c7ceb804bc8d839ca5ef2b33dbb?diff=split#diff-aa2cf11ef2c11ce88cdefcf02fe06b643771c968021311ea356c428bbb20d041L1214) + - Example 2: [Use atomic MPI operations to read/write from contested shared memory [772c371]](https://github.com/piclas-framework/piclas/commit/772c3711bbb0c935659b2d08fccd18c80e6b72dc) + - The main idea is to access and change parts of a shared array with multiple processes to, e.g., sum up numbers from different + processes and guarantee that in the end the sum is correct without having a predefined order in which the numbers are added to the + entry in the shared array. + + In the example in [772c371], get the memory window while bypassing local caches + + CALL MPI_FETCH_AND_OP(ElemDone,ElemDone,MPI_INTEGER,0,INT(posElem*SIZE_INT,MPI_ADDRESS_KIND),MPI_NO_OP,ElemInfo_Shared_Win,iError) + + Flush only performs the pending operations (getting the value) + + CALL MPI_WIN_FLUSH(0,ElemInfo_Shared_Win,iError) + + Using `MPI_REPLACE` makes sure that the correct value is written in the end by one of the processes in an undefined order. + + MPI_FETCH_AND_OP(haloChange,dummyInt,MPI_INTEGER,0,INT(posElem*SIZE_INT,MPI_ADDRESS_KIND),MPI_REPLACE,ElemInfo_Shared_Win,iError) + CALL MPI_WIN_FLUSH(0,ElemInfo_Shared_Win,iError) + +## Hawk + +Before running a simulation, check out the HLRS Wiki pages [Batch System PBSPro (Hawk)](https://kb.hlrs.de/platforms/index.php/Batch_System_PBSPro_(Hawk)). + +### Striping +Always use user-defined striping in the simulation case folders that are on the work spaces as the default stiping setting (dynamic +striping) has caused massive problems in the past. Add the following code to your submit script + + # Set fixed striping to avoid problems with the progressive Lustre file layout + # - Region 1 [0, 1GiB): Stripe-Size=1 MiB, Stripe-Count=1 + #lfs setstripe -c 1 -S 1M $PBS_O_WORKDIR + # - Region 2 [1GiB, 4GiB): Stripe-Size=1 MiB, Stripe-Count=4 + #lfs setstripe -c 4 -S 1M $PBS_O_WORKDIR + # - Region 3 [4 GiB, EOF): Stripe-Size=4 MiB, Stripe-Count=8 + lfs setstripe -c 8 -S 4M $PBS_O_WORKDIR + +Note that the correct line should be commented in and the other lines should be commented out, all depending on the size of your +output files. +Also consider the stripe settings for large mesh files just to be sure. + +### Species-zero bug +It has repeatedly occurred that particles with species index zero have been produced on hawk. +This might be due to the output to .h5, which could reflect the previous section regarding the striping settings, but could also lie +deeper the Lustre file system itself. +If this problem occurs, the corrupted particles must be removed from the .h5 file by hand if a restart from such a corrupted file is +performed in order to prevent piclas from crashing. diff --git a/docs/documentation/developerguide/code_extension.md b/docs/documentation/developerguide/code_extension.md index 9424271d9..b2de53fa1 100644 --- a/docs/documentation/developerguide/code_extension.md +++ b/docs/documentation/developerguide/code_extension.md @@ -34,4 +34,43 @@ Finally, the `WriteSurfSampleToHDF5` routine writes the prepared `MacroSurfaceVa IF (ANY(PartBound%SurfaceModel.EQ.1)) CALL AddVarName(Str2DVarNames,nVar2D_Total,nVarCount,'Sticking_Coefficient') -The order of the variable names and their position in the `MacroSurfaceVal` array has to be the same. Thus, make sure to place the `AddVarName` call at the same position, where you placed the calculation and writing into the `MacroSurfaceVal` array, otherwise the names and values will be mixed up. \ No newline at end of file +The order of the variable names and their position in the `MacroSurfaceVal` array has to be the same. Thus, make sure to place the `AddVarName` call at the same position, where you placed the calculation and writing into the `MacroSurfaceVal` array, otherwise the names and values will be mixed up. + +## Arrays with size of PDM%maxParticleNumber + +If an array is to store particle information, it is usually allocated with + + ALLOCATE(ParticleInformation(1:PDM%maxParticleNumber)) + +But since PDM%maxParticleNumber is dynamic, this behavior must also be captured by this array. Therefore its size has to be changed in the routines `IncreaseMaxParticleNumber` and `ReduceMaxParticleNumber` in `src/particles/particle_tools.f90`. + + IF(ALLOCATED(ParticleInformation)) CALL ChangeSizeArray(ParticleInformation,PDM%maxParticleNumber,NewSize, Default) + +Default is an optional parameter if the new array memory is to be initialized with a specific value. The same must be done for TYPES of size PDM%maxParticleNumber. Please check both routines to see how to do it. + +## Insert new particles + +To add new particles, first create a new particle ID using the GetNextFreePosition function contained in `src/particles/particle_tools.f90` + + NewParticleID = GetNextFreePosition() + +This directly increments the variable PDM%CurrentNextFreePosition by 1 and if necessary adjusts PDM%ParticleVecLength by 1. If this is not desired, it is possible to pass an offset. Then the two variables will not be incremented, which must be done later by the developer. This can happen if the particle generation process is divided into several functions, where each function contains a loop over all new particles (e.g. `src/particles/emission/particle_emission.f90`). + + DO iPart=1,nPart + NewParticleID = GetNextFreePosition(iPart) + END DO + PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + nPart + PDM%ParticleVecLength = MAX(PDM%ParticleVecLength,GetNextFreePosition(0)) + +For the new particle to become a valid particle, the inside flag must be set to true and various other arrays must be filled with meaningful data. See SUBROUTINE CreateParticle in `src/particles/particle_operations.f90`. A basic example of the most important variables is given below: + + newParticleID = GetNextFreePosition() + PDM%ParticleInside(newParticleID) = .TRUE. + PDM%FracPush(newParticleID) = .FALSE. + PDM%IsNewPart(newParticleID) = .TRUE. + PEM%GlobalElemID(newParticleID) = GlobElemID + PEM%LastGlobalElemID(newParticleID) = GlobElemID + PartSpecies(newParticleID) = SpecID + LastPartPos(1:3,newParticleID) = Pos(1:3) + PartState(1:3,newParticleID) = Pos(1:3) + PartState(4:6,newParticleID) = Velocity(1:3) \ No newline at end of file diff --git a/docs/documentation/developerguide/index.md b/docs/documentation/developerguide/index.md index 234ef9778..ffa8101b6 100644 --- a/docs/documentation/developerguide/index.md +++ b/docs/documentation/developerguide/index.md @@ -12,6 +12,7 @@ numbered: git_workflow.md building_guide.md styleguide.md +bestpractices.md troubleshooting.md code_extension.md functions_and_subroutines.md diff --git a/docs/documentation/developerguide/mpi.md b/docs/documentation/developerguide/mpi.md index bd8143130..bbbda3e3d 100644 --- a/docs/documentation/developerguide/mpi.md +++ b/docs/documentation/developerguide/mpi.md @@ -1,13 +1,9 @@ # MPI Implementation This chapter describes how PICLas subroutines and functions are parallelized. - +Please also read the general rules for using {ref}`developerguide/bestpractices:MPI`. ## General Remarks: Things to consider -In case any new communicator (e.g. SurfCOMM%COMM) is built during init or anywhere else with -`CALL MPI_COMM_SPLIT(NEWCOMMUNICATOR,iERROR)` or such, it is necessary to finalize it with `CALL MPI_COMM_FREE(NEWCOMMUNICATOR,iERROR)`. - -Else, load balancing will produce undefined errors that are almost impossible to find. Debug MPI @@ -121,3 +117,65 @@ Additionally to conventional sides, mappings for the sides that belong to a boun PEM%GlobalElemID(iPart) ! Global element ID PEM%CNElemID(iPart) ! Compute-node local element ID (GlobalElem2CNTotalElem(PEM%GlobalElemID(iPart))) PEM%LocalElemID(iPart) ! Core local element ID (PEM%GlobalElemID(iPart) - offsetElem) + +## Custom communicators + +To limit the number of communicating processors, feature specific communicators can be built. In the following, an example is given +for a communicator, which only contains processors with a local surface side (part of the `InitParticleBoundarySurfSides` routine). First, a global variable `SurfCOMM`, which is based on the `tMPIGROUP` type, is required: +``` +TYPE tMPIGROUP + INTEGER :: UNICATOR=MPI_COMM_NULL !< MPI communicator for surface sides + INTEGER :: nProcs !< number of MPI processes + INTEGER :: MyRank !< MyRank, ordered from 0 to nProcs - 1 +END TYPE +TYPE (tMPIGROUP) :: SurfCOMM +``` +To create a subset of processors, a condition is required, which is defined by the `color` variable: +``` +color = MERGE(1337, MPI_UNDEFINED, nSurfSidesProc.GT.0) +``` +Here, every processor with the same `color` will be part of the same communicator. The condition `nSurfSidesProc.GT.0` in this case includes every processor with a surface side. Every other processor will be set to `MPI_UNDEFINED` and consequently be part of `MPI_COMM_NULL`. Now, the communicator itself can be created: +``` +CALL MPI_COMM_SPLIT(MPI_COMM_PICLAS, color, MPI_INFO_NULL, SurfCOMM%UNICATOR, iError) +``` +`MPI_COMM_PICLAS` denotes the global PICLas communicator containing every processor (but can also be a previously created subset) and the `MPI_INFO_NULL` entry denotes the rank assignment within the new communicator (default: numbering from 0 to nProcs - 1). Additional information can be stored within the created variable: +``` +IF(SurfCOMM%UNICATOR.NE.MPI_COMM_NULL) THEN + ! Stores the rank within the given communicator as MyRank + CALL MPI_COMM_RANK(SurfCOMM%UNICATOR, SurfCOMM%MyRank, iError) + ! Stores the total number of processors of the given communicator as nProcs + CALL MPI_COMM_SIZE(SurfCOMM%UNICATOR, SurfCOMM%nProcs, iError) +END IF +``` +Through the IF clause, only processors that are part of the communicator can be addressed. And finally, it is important to free the communicator during the finalization routine: +``` +IF(SurfCOMM%UNICATOR.NE.MPI_COMM_NULL) CALL MPI_COMM_FREE(SurfCOMM%UNICATOR,iERROR) +``` +This works for communicators, which have been initialized with MPI_COMM_NULL, either initially during the variable definition or during the split call. +If not initialized initially, you have to make sure that the freeing call is only performed, if the respective split routine has been called to guarantee +that either a communicator exists and/or every (other) processor has been set to MPI_COMM_NULL. + +### Available communicators + +| Handle | Description | Derived from | +| ----------------------- | --------------------------------------------- | ----------------------- | +| MPI_COMM_WORLD | Default global communicator | - | +| MPI_COMM_PICLAS | Duplicate of MPI_COMM_WORLD | MPI_COMM_PICLAS | +| MPI_COMM_NODE | Processors on a node | MPI_COMM_PICLAS | +| MPI_COMM_LEADERS | Group of node leaders | MPI_COMM_PICLAS | +| MPI_COMM_WORKERS | All remaining processors, who are not leaders | MPI_COMM_PICLAS | +| MPI_COMM_SHARED | Processors on a node | MPI_COMM_PICLAS | +| MPI_COMM_LEADERS_SHARED | Group of node leaders (myComputeNodeRank = 0) | MPI_COMM_PICLAS | +| MPI_COMM_LEADERS_SURF | Node leaders with surface sides | MPI_COMM_LEADERS_SHARED | + +#### Feature-specific + +| Handle | Description | Derived from | +| ----------------------------------- | ---------------------------------------------------------------------- | --------------- | +| PartMPIInitGroup(nInitRegions)%COMM | Emission groups | MPI_COMM_PICLAS | +| SurfCOMM%UNICATOR | Processors with a surface side (e.g. reflective), including halo sides | MPI_COMM_PICLAS | +| CPPCOMM%UNICATOR | Coupled power potential | MPI_COMM_PICLAS | +| EDC%COMM(iEDCBC)%UNICATOR | Electric displacement current (per BC) | MPI_COMM_PICLAS | +| FPC%COMM(iUniqueFPCBC)%UNICATOR | Floating potential (per BC) | MPI_COMM_PICLAS | +| EPC%COMM(iUniqueEPCBC)%UNICATOR | Electric potential (per BC) | MPI_COMM_PICLAS | +| BiasVoltage%COMM%UNICATOR | Bias voltage | MPI_COMM_PICLAS | diff --git a/docs/documentation/developerguide/troubleshooting.md b/docs/documentation/developerguide/troubleshooting.md index 198ca6325..9f35299e5 100644 --- a/docs/documentation/developerguide/troubleshooting.md +++ b/docs/documentation/developerguide/troubleshooting.md @@ -23,8 +23,9 @@ at best using the multi-node feature `PICLAS_SHARED_MEMORY=OMPI_COMM_TYPE_CORE` - `CALL WriteArrayToHDF5()` with collective=.FALSE. when it is not 100% certain that all processes enter this routine **Explanation** -- Setting collective=.TRUE. triggers the usage of `H5FD_MPIO_COLLECTIVE_F` and `collective=.FALSE.` uses `H5FD_MPIO_INDEPENDENT_F` in - `H5PSET_DXPL_MPIO_F(PList_ID, H5FD_MPIO_INDEPENDENT_F, iError)`, which configures the "transfer mode" in the hdf5 output +- Setting `collective=.TRUE.` triggers the usage of `H5FD_MPIO_COLLECTIVE_F` (`collective=.FALSE.` uses `H5FD_MPIO_INDEPENDENT_F`) in + `H5PSET_DXPL_MPIO_F(PList_ID, H5FD_MPIO_INDEPENDENT_F, iError)`, which configures the "transfer mode" in the hdf5 output. + Collective MPI output requires that all processes take part in the operation! **git hashes** - One of these bugs was specifically fixed in @@ -76,3 +77,63 @@ at best using the multi-node feature `PICLAS_SHARED_MEMORY=OMPI_COMM_TYPE_CORE` **git hashes** - One of these bugs was specifically fixed in [8d1129be95abc91bf56e94bf7f12987e4c214666](https://github.com/piclas-framework/piclas/commit/8d1129be95abc91bf56e94bf7f12987e4c214666) + + +## Possible memory leak detection when using MPICH +**Error Description** +- The error output looks like this + + ==================================================================================================================================== + PICLAS FINISHED! [ 2.41 sec ] [ 0:00:00:02 ] + ==================================================================================================================================== + Abort(810645775): Fatal error in internal_Finalize: Other MPI error, error stack: + internal_Finalize(50)...........: MPI_Finalize failed + MPII_Finalize(400)..............: + MPID_Finalize(652)..............: + MPIDI_OFI_mpi_finalize_hook(856): + destroy_vni_context(1094).......: OFI domain close failed (ofi_init.c:1094:destroy_vni_context:Device or resource busy) + [WARNING] yaksa: 4 leaked handle pool objects + + and shows that piclas finishes successfully, but an MPI error is invoked afterwards. + Note that last line containing "[WARNING] yaksa: 4 leaked handle pool objects" might not be there and sometimes reflects the + number of processes minus one. + +**Necessary Conditions** +- MPICH must be used instead of OpenMPI. The problem even occurs when only one single process is used. + + +**Finding the Bug** +- Activate `PICLAS_DEBUG_MEMORY=ON` and check all the pairs of, e.g., + + myrank= 0 Allocated ElemBaryNGeo_Shared_Win with WIN_SIZE = 240 + + with + + myrank= 0 Unlocking ElemBaryNGeo_Shared_Win with MPI_WIN_UNLOCK_ALL() + myrank= 0 Freeing window ElemBaryNGeo_Shared_Win with MPI_WIN_FREE() + + to find the missing `CALL UNLOCK_AND_FREE(ElemBaryNGeo_Shared_Win)` by running piclas and storing the output in, e.g., `std.out` + and then running the following command + + STDOUT='std.out'; dashes='----------------------------------------'; for line in $(grep -o -P '(?<=Allocated).*(?=with)' ${STDOUT} | sort -u | xargs); do printf 'Checking [%s] %s' "$line" "${dashes:${#line}}"; NbrOfA=$(grep -iw "${line}" ${STDOUT} | grep -ic "Allocated"); printf ' allocated %sx' "$NbrOfA"; NbrOfDA=$(grep -iw "${line}" ${STDOUT} | grep -ic "Unlocking"); printf ' deallocated %sx' "$NbrOfDA"; if [[ $NbrOfDA -lt $NbrOfA ]]; then echo " ---> Could not find MPI_WIN_UNLOCK_ALL() and MPI_WIN_FREE() for this variable"; else echo "... okay"; fi; done + + Replace `std.out` in the command if a different file name is used. + If a variable is not correctly freed, the output of the script should look like this + + Checking [ElemSideNodeID_Shared_Win] --------------- allocated 2x deallocated 2x... okay + Checking [ElemMidPoint_Shared_Win] ----------------- allocated 2x deallocated 2x... okay + Checking [ElemNodeID_Shared_Win] ------------------- allocated 2x deallocated 1x ---> Could not find all required MPI_WIN_UNLOCK_ALL() and MPI_WIN_FREE() for this variable + Checking [ElemBaryNGeo_Shared_Win] ----------------- allocated 2x deallocated 2x... okay + Checking [ElemRadius2NGeo_Shared_Win] -------------- allocated 2x deallocated 2x... okay + Checking [ElemCurved_Shared_Win] ------------------- allocated 2x deallocated 2x... okay + +**Resolution** +- Add the missing `CALL UNLOCK_AND_FREE(MYNAME_Win)`, where `MYNAME` is the name of the shared memory window. + +**Explanation** +- `MPI_WIN_UNLOCK_ALL()` and `MPI_WIN_FREE()` must be applied to shared memory windows before `CALL MPI_FINALIZE(iError)` is called. + +**git hashes** +- One of these bugs was specifically fixed in + [1a151c24bab7ea22809d3d7554ff5ddf18379cf1](https://github.com/piclas-framework/piclas/commit/1a151c24bab7ea22809d3d7554ff5ddf18379cf1) + diff --git a/docs/documentation/index.md b/docs/documentation/index.md index 14239c761..4b4d68496 100644 --- a/docs/documentation/index.md +++ b/docs/documentation/index.md @@ -7,7 +7,11 @@ # Welcome to the PICLas Documentation! -![alt](../logo.png) +```{image} ../logo.png +:alt: logo +:width: 600px +:align: center +``` [**PICLas**](https://github.com/piclas-framework/piclas) is a three-dimensional simulation framework for Particle-in-Cell, Direct Simulation Monte Carlo and other particle methods that can be coupled for diff --git a/docs/documentation/references.bib b/docs/documentation/references.bib index 1c72dd77e..f30fc212b 100644 --- a/docs/documentation/references.bib +++ b/docs/documentation/references.bib @@ -66,6 +66,15 @@ @article{Pfeiffer2018b volume = {30}, year = {2018} } +@ARTICLE{Pfeiffer2021, +author = {Pfeiffer, Marcel and Mirza, Asim and Nizenkov, Paul}, +year = "2021", +journal = "Physics of Fluids", +volume = "33", +pages = "036106", +doi = "10.1063/5.0037915", +title = {{Multi-species modeling in the particle-based ellipsoidal statistical Bhatnagar–Gross–Krook method for monatomic gas species}}, +} @article{Jun2019, author = {Jun, Eunji and Pfeiffer, Marcel and Mieussens, Luc and Gorji, M. Hossein}, @@ -336,7 +345,7 @@ @article{Abe1994 } @phdthesis{Farbar2010, -author = {Farbar, Erin D.}, +author = {Farbar, Erin D.}, title = {Kinetic Simulation of Rarefied and Weakly Ionized Hypersonic Flow Fields.}, school = {University of Michigan, Horace H. Rackham School of Graduate Studies}, year = 2010, @@ -850,4 +859,39 @@ @inproceedings{petsc-efficient publisher = {Birkh{\"{a}}user Press}, pages = {163--202}, year = {1997} -} \ No newline at end of file +} + +@article{Beyer2022JQSRT, + title = {Non-equilibrium radiation modeling in a gas kinetic simulation code}, + journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, + volume = {280}, + pages = {108083}, + year = {2022}, + issn = {0022-4073}, + doi = {https://doi.org/10.1016/j.jqsrt.2022.108083}, + url = {https://www.sciencedirect.com/science/article/pii/S0022407322000206}, + author = {Julian Beyer and Marcel Pfeiffer and Stefanos Fasoulas}, + keywords = {Radiative transfer, Radiation modeling, DSMC, PICLas, FIRE II}, + abstract = {Radiation modeling is implemented in the highly parallel gas kinetic, open-source plasma simulation suite PICLas. A photon Monte Carlo approach for three-dimensional radiative energy transfer is developed. Since these kind of solvers have the disadvantage of high computational costs and statistical fluctuations, these points are addressed by specific adaptations to the solver. An approach to simulate axisymmetric problems is presented as well as noise reducing methods. Results are compared to a semi-infinite black body radiating cylinder, where an analytical solution is known, and a good agreement for both, three-dimensional and axisymmetric simulations is demonstrated. It is also shown that the implemented noise reducing methods can reduce statistical fluctuations. To calculate radiative properties in terms of emission and absorption coefficients, a line-by-line method is implemented and compared with good agreement to results obtained with other well-established radiation codes. The FIRE II reentry is used as a test case for a simulation combined with DSMC. Unidirectional coupling with the developed radiation modules shows good results compared to measured values as well as in performance scaling.} +} + +@article{Pfeiffer2024ICARUS, +title = {Numerical simulation of an iron meteoroid entering into Earth’s atmosphere using DSMC and a radiation solver with comparison to ground testing data}, +journal = {Icarus}, +volume = {407}, +pages = {115768}, +year = {2024}, +issn = {0019-1035}, +doi = {https://doi.org/10.1016/j.icarus.2023.115768}, +url = {https://www.sciencedirect.com/science/article/pii/S0019103523003457}, +author = {Marcel Pfeiffer and Julian Beyer and Jérémie Vaubaillon and Pavol Matlovič and Juraj Tóth and Stefanos Fasoulas and Stefan Löhle}, +keywords = {Radiative transfer, Meteorites, Earth, Numerical simulations}, +abstract = {Observation missions of meteoroids entering the Earth’s atmosphere are conducted regularly. Meanwhile a method to replicate the flight in a ground test facilities has been established. However, numerical simulations with subsequent comparison of the spectroscopic data, on the other hand, are not yet widely used in this field. This is mainly due to the complex flow environment, which includes not only non-equilibrium radiation, but also the outgassing of species from the meteoroid that do not enter the shock since they have only the thermal velocity of the wall without macroscopic flow and therefore cannot heat up as much as the other species. This paper presents a numerical approach to replicate experimental measurements. The Direct Simulation Monte Carlo (DSMC) method is used and bi-directionally coupled with a radiation solver to simulate the atmospheric entry in 80km of an iron meteorite with a diameter of 38mm. The paper provides information and references on the numerical models used, the challenges encountered, and the simulation results. The study shows that the simulation models are well-suited to handle the non-equilibrium effects of meteorite entry and show good agreement with the experimental measurements.} +} + +@inproceedings{Beyer2022RGD, + title={Simulation of Radiating Non-equilibrium Flows around a Capsule Entering Titan’s Atmosphere}, + author={Julian Beyer and Paul Nizenkov and Stefanos Fasoulas and Marcel Pfeiffer}, + booktitle={32nd International Symposium on Rarefied Gas Dynamics}, + year={2022} +} diff --git a/docs/documentation/requirements.txt b/docs/documentation/requirements.txt index ed7a1439f..c24fd7891 100644 --- a/docs/documentation/requirements.txt +++ b/docs/documentation/requirements.txt @@ -1,8 +1,9 @@ # File: docs/requirements.txt # Defining the exact version will make sure things don't break -sphinx==4.2.0 -sphinx_rtd_theme==0.5.2 -readthedocs-sphinx-search==0.1.0rc3 -myst_parser==0.15.1 -sphinxcontrib.bibtex==2.3.0 +sphinx==7.0.0 +sphinx_rtd_theme==2.0.0 +sphinx_rtd_size==0.2.0 +readthedocs-sphinx-search==0.3.2 +myst_parser==2.0.0 +sphinxcontrib.bibtex==2.5.0 diff --git a/docs/documentation/userguide/features-and-models/BGG.md b/docs/documentation/userguide/features-and-models/BGG.md index 2e0d612ee..4106cca2a 100644 --- a/docs/documentation/userguide/features-and-models/BGG.md +++ b/docs/documentation/userguide/features-and-models/BGG.md @@ -118,6 +118,7 @@ performed. To enable the utilization of these levels, the following flag shall b It should be noted that even if Species2 corresponds to an electron, the vibrational cross-section data will be read-in for any molecule-electron pair. If both species are molecular, priority will be given to the species utilizing this flag. +(sec:background-gas-electronic-xsec)= ## Cross-section based electronic relaxation probability In the following, the utilization of cross-section data is extended to the electronic excitation for neutral-electron collisions. When data is available, it will be read-in by the Python script described above. Each level will be handled separately, allowing the atom/molecule to be excited in each level. The cross-section data will be used to determine whether and which excitation will occur. During the excitation procedure the energy of the atom/molecule will be set to respective level. To enable this model, the following flags are required @@ -129,4 +130,4 @@ The species-specific flag `UseElecXSec` should be set to `TRUE` for the heavy-sp CalcRelaxProb = T -However, the electronic temperature is currently not added to the total temperature for the PartAnalyze.csv output. +However, the electronic temperature is currently not added to the total temperature for the PartAnalyze.csv output. Additionally, the cell-local excitation rate [1/s] per electronic level of the respective species can be sampled and output as described in Section {ref}`sec:sampling-elec-excitation`. diff --git a/docs/documentation/userguide/features-and-models/Bhatnagar-Gross-Krook.md b/docs/documentation/userguide/features-and-models/Bhatnagar-Gross-Krook.md index 720795cfc..05833f388 100644 --- a/docs/documentation/userguide/features-and-models/Bhatnagar-Gross-Krook.md +++ b/docs/documentation/userguide/features-and-models/Bhatnagar-Gross-Krook.md @@ -2,7 +2,7 @@ # Bhatnagar-Gross-Krook Collision Operator The implementation of the BGK-based collision operator is based on the publications by {cite}`Pfeiffer2018a` and {cite}`Pfeiffer2018b`. -It allows the simulation of gas flows in the continuum and transitional regime, where the DSMC method is computationally too expensive. +It allows the simulation of gas flows in the continuum and transitional regimes, where the DSMC method is computationally too expensive. The collision integral is hereby approximated by a relaxation process: $$ \left.\frac{\partial f}{\partial t}\right|_{\mathrm{coll}} \approx \nu(f^t-f), $$ @@ -11,74 +11,59 @@ where $f^t$ is the target distribution function and $\nu$ the relaxation frequen The current implementation supports: -- 3 different methods (i.e. different target distribution functions): Ellipsoidal Statistical, Shakov, and standard BGK -- Single species, monatomic and polyatomic gases -- Multi species, monatomic and diatomic gas mixtures +- Three different BGK methods (i.e. different target distribution functions): Ellipsoidal Statistical, Shakov, and standard BGK +- Single species: monatomic, diatomic, and polyatomic gases +- Gas mixtures with an arbitrary number of monatomic, diatomic, and polyatomic species - Thermal non-equilibrium with rotational and vibrational excitation (continuous or quantized treatment) -- 2D/Axisymmetric simulations +- 2D axisymmetric simulations - Variable time step (adaption of the distribution according to the maximal relaxation factor and linear scaling) Relevant publications of the developers: - Implementation and comparison of the ESBGK, SBGK, and Unified models in PICLas for atomic species {cite}`Pfeiffer2018a` -- Extension of the modelling to diatomic species including quantized vibrational energy treatment, validation of ESBGK with the Mach -20 hypersonic flow measurements of the heat flux on a $70^\circ$ cone {cite}`Pfeiffer2018b` -- Simulation of a nozzle expansion (including the pressure chamber) with ESBGK, SBGK and coupled ESBGK-DSMC, comparison to experimental -measurements {cite}`Pfeiffer2019a`,{cite}`Pfeiffer2019b` -- Extension to polyatomic molecules, simulation of the carbon dioxide hypersonic flow around a flat-faced cylinder, comparison of -ESBGK, SBGK and DSMC regarding the shock structure and heat flux {cite}`Pfeiffer2019c` -- Implemention of Brull's multi-species modelling using Wilke's mixture rules and collision integrals for the calculation of -transport coefficients (under review) +- Extension of the modeling to diatomic species including quantized vibrational energy treatment, validation of ESBGK with the Mach 20 hypersonic flow measurements of the heat flux on a $70^\circ$ cone {cite}`Pfeiffer2018b` +- Simulation of a nozzle expansion (including the pressure chamber) with ESBGK, SBGK and coupled ESBGK-DSMC, comparison to experimental measurements {cite}`Pfeiffer2019a`,{cite}`Pfeiffer2019b` +- Extension to polyatomic molecules, simulation of the carbon dioxide hypersonic flow around a flat-faced cylinder, comparison of ESBGK, SBGK and DSMC regarding the shock structure and heat flux {cite}`Pfeiffer2019c` +- Implemention of Brull's multi-species modeling for monatomic gas mixtures using Wilke's mixture rules and collision integrals for the calculation of transport coefficients {cite}`Pfeiffer2021` +- Extension of the implementation of Brull's ESBGK multi-species model to diatomic gas mixtures using Wilke's mixture rules (under review) +- Extension of the ESBGK method to multi-species modeling of polyatomic molecules, based on the ESBGK models of Mathiaud, Mieussens, Pfeiffer, and Brull, and including internal energies with multiple vibrational degrees of freedom, using Wilke's mixture rules and collision integrals in comparison (under review) To enable the simulation with the BGK module, the respective compiler setting has to be activated: PICLAS_TIMEDISCMETHOD = BGK-Flow -A parameter file and species initialization file is required, analogous to the DSMC setup. It is recommended to utilize a previous -DSMC parameter file to ensure a complete simulation setup. To enable the simulation with the BGK methods, select the BGK method, -ES (`= 1`), Shakov (`= 2`), and standard BGK (`= 3`): +A parameter file and species initialization file is required, analogous to the DSMC setup. It is recommended to utilize a previous DSMC parameter file to ensure a complete simulation setup. To enable the simulation with the BGK methods, select the BGK method, ES (`= 1`), Shakov (`= 2`), and standard BGK (`= 3`): Particles-BGK-CollModel = 1 -The **recommended method is ESBGK**. If the simulation contains a gas mixture, a choice for the determination of the transport -coefficients is available. The first model uses Wilke's mixture rules (`= 1`) to calculate the gas mixture viscosity and thermal -conductivity. The second model utilizes collision integrals (derived for the VHS model, `= 2`) to calculate these mixture properties. -While both allow mixtures with three or more components, only the implementation of Wilke's mixing rules allows diatomic molecules. +The **recommended method is ESBGK**. If the simulation contains a gas mixture, a choice for the determination of the transport coefficients is available. The first model uses Wilke's mixture rules (`= 1`) to calculate the gas mixture viscosity and thermal conductivity. The **recommended second model utilizes collision integrals** (derived for the VHS model, `= 2`) to calculate these mixture properties. - Particles-BGK-MixtureModel = 1 + Particles-BGK-MixtureModel = 2 -The vibrational excitation can be controlled with the following flags, including the choice between continuous and quantized -vibrational energy. Quantized vibrational energy levels are currently only available for the single-species implementation. +The vibrational excitation can be controlled with the following flags, including the choice between continuous and quantized vibrational energy. Particles-BGK-DoVibRelaxation = T Particles-BGK-UseQuantVibEn = T -An octree cell refinement until the given number of particles is reached can be utilized, which corresponds to an equal refinement -in all three directions (x,y,z): +An octree cell refinement can be utilized until the given number of particles is reached, which corresponds to an equal refinement in all three directions (x,y,z): Particles-BGK-DoCellAdaptation = T Particles-BGK-MinPartsPerCell = 10 -It is recommended to utilize at least between 7 and 10 particles per (sub)cell. To enable the cell refinement above a certain number -density, the following option can be utilized +It is recommended to utilize at least between 7 and 10 particles per (sub)cell. To enable the cell refinement above a certain number density, the following option can be utilized: Particles-BGK-SplittingDens = 1E23 -A coupled BGK-DSMC simulation can be enabled, where the BGK method will be utilized if the number density $[\text{m}^{-3}]$ is -above a certain value: +A coupled BGK-DSMC simulation can be enabled, where the BGK method will be utilized if the number density $[\text{m}^{-3}]$ is above a certain value: Particles-CoupledBGKDSMC = T Particles-BGK-DSMC-SwitchDens = 1E22 -The flag `Particles-DSMC-CalcQualityFactors` controls the output of quality factors such as mean/maximal relaxation factor (mean: -average over a cell, max: maximal value within the octree), max rotational relaxation factor, which are defined as +The flag `Particles-DSMC-CalcQualityFactors` controls the output of quality factors such as mean/maximum relaxation factor (mean: average over a cell, max: maximal value within the octree), max. rotational relaxation factor, which are defined as $$ \frac{\Delta t}{\tau} < 1,$$ -where $\Delta t$ is the chosen time step and $1/\tau$ the relaxation frequency. The time step should be chosen as such that the -relaxation factors are below unity. The `BGK_DSMC_Ratio` gives the percentage of the sampled time during which the BGK model was -utilized. In a couple BGK-DSMC simulation this variable indicates the boundary between BGK and DSMC. However, a value below 1 can -occur for pure BGK simulations due to low particle numbers, when an element is skipped. +where $\Delta t$ is the chosen time step and $1/\tau$ the relaxation frequency. The time step should be chosen as such that the relaxation factors are below unity. The `BGK_DSMC_Ratio` gives the percentage of the sampled time during which the BGK model was utilized. In a coupled BGK-DSMC simulation this variable indicates the boundary between BGK and DSMC. However, a value below 1 can occur for pure BGK simulations due to low particle numbers, when an element is skipped. An option is available to utilize a moving average for the variables used in the calculation of the relaxation frequency: @@ -88,7 +73,6 @@ The purpose is to increase the sample size and reduce the noise for steady gas f Particles-BGK-MovingAverageFac = 0.01 -between zero and one must be defined with which the old $M^n$ and newly sampled moments $M$ are weighted -to define the moments for the next time step $M^{n+1}$: +between zero and one must be defined with which the old $M^n$ and newly sampled moments $M$ are weighted to define the moments for the next time step $M^{n+1}$: $$ M^{n+1}=f M+(1-f) M^n.$$ diff --git a/docs/documentation/userguide/features-and-models/PIC.md b/docs/documentation/userguide/features-and-models/PIC.md index a3dd58f83..2b6549bf1 100644 --- a/docs/documentation/userguide/features-and-models/PIC.md +++ b/docs/documentation/userguide/features-and-models/PIC.md @@ -18,8 +18,16 @@ A linear deposition method that also considers neighbouring elements can be sele PIC-Deposition-Type = cell_volweight_mean -The method also considers the corner nodes of each element to which all neighbouring elements +and is referred to as the CVWM method. +This method also considers the corner nodes of each element to which all neighbouring elements contribute, hence, resulting in a non-local deposition scheme. +Note that the CVWM method allows switching of charge deposition on Dirichlet boundaries via + + PIC-DoDirichletDeposition = F + +which simply nullifies the deposited charge on wall boundary nodes for Dirichlet sides to account for mirror charges. +The default value for this parameter is true and it is currently only available for the CVWM method in combination with the HDG +method. ### Shape Function diff --git a/docs/documentation/userguide/features-and-models/features-particle-solver.md b/docs/documentation/userguide/features-and-models/features-particle-solver.md index 3295521e7..6aa3ee352 100644 --- a/docs/documentation/userguide/features-and-models/features-particle-solver.md +++ b/docs/documentation/userguide/features-and-models/features-particle-solver.md @@ -92,7 +92,7 @@ are discussed in Section {ref}`sec:2D-axisymmetric` ### Species-specific time step -This option is decoupled from the other two time step options as the time step is not applied on a per-particle basis but for each species. Currently, its main application is for PIC-MCC simulations (only Poisson field solver with Boris-Leapfrog time discretization method), where there are large differences in the time scales (e.g. electron movement requires a time step of several orders of magnitude smaller than for the ions). The species-specific time step is actvitated per species by setting a factor +This option is decoupled from the other two time step options as the time step is not applied on a per-particle basis but for each species. Currently, its main application is for PIC-MCC simulations (only Poisson field solver with Euler, Leapfrog and Boris-Leapfrog time discretization methods), where there are large differences in the time scales (e.g. electron movement requires a time step of several orders of magnitude smaller than for the ions). The species-specific time step is actvitated per species by setting a factor Part-Species1-TimeStepFactor = 0.01 @@ -224,11 +224,11 @@ only at the stagnation point, the time step defined during the initialization is (sec:variable-particle-weighting)= #### Variable Particle Weighting -Variable particle weighting is currently supported with PIC and/or with a background gas (an additional trace species feature is described in Section {ref}`sec:background-gas`). The general functionality can be enabled with the following flag: +Variable particle weighting is currently supported for PIC (with and without background gas) or a background gas (an additional trace species feature is described in Section {ref}`sec:background-gas`). The general functionality can be enabled with the following flag: Part-vMPF = T -The split and merge algorithm is called at the end of every time step. In order to manipulate the number of particles per species per cell, merge and split thresholds can be defined as is shown in the following. +The split and merge algorithm is called at the end of every time step. In order to manipulate the number of particles per species per cell, merge and split thresholds can be defined as is shown in the following. Part-Species2-vMPFMergeThreshold = 100 @@ -264,7 +264,7 @@ Currently, only merging based on the number of particles within the cell is impl Furthermore, the spread or aggressiveness of the merge algorithm can be changed, i.e. how deep the merge extends into the mesh starting from each cell. 0 is the least aggressive merge, 3 the most aggressive merge. Part-CellMergeSpread = 0 - + There is also the possibility to define a maximum number of cells that can be merged. In this way, a desired "resolution" of the virtual cells can be achieved. Part-MaxNumbCellsMerge = 5 diff --git a/docs/documentation/userguide/features-and-models/index.md b/docs/documentation/userguide/features-and-models/index.md index ad4d9505e..4ca77ef96 100644 --- a/docs/documentation/userguide/features-and-models/index.md +++ b/docs/documentation/userguide/features-and-models/index.md @@ -17,6 +17,7 @@ BGG.md Fokker-Planck.md Bhatnagar-Gross-Krook.md features-particle-solver.md +radiation.md ``` The goal of PICLas is to enable to approximation of the complete Boltzmann equation: diff --git a/docs/documentation/userguide/features-and-models/particle-initialization-and-emission.md b/docs/documentation/userguide/features-and-models/particle-initialization-and-emission.md index 182fa03e3..209908919 100644 --- a/docs/documentation/userguide/features-and-models/particle-initialization-and-emission.md +++ b/docs/documentation/userguide/features-and-models/particle-initialization-and-emission.md @@ -1,18 +1,21 @@ (sec:particle-initialization-and-emission)= # Particle Initialization & Emission +The RAM to store the particles is dynamically allocated. However, it is possible to restrict the number of particles per MPI process by setting + + Part-MaxParticleNumber=1000000 + +New memory is allocated in separate chunks because allocating memory for the particle data and copying it to the new memory area is expensive. The chunksize is relative to the particles used and can be set with + + Part-MaxPartNumIncrease=0.1 + +A higher value increases the amount of unnecessary RAM allocated to particles, while a lower value increases the number of memory adjustment operations. The optimal trade-off depends on the simulation and the machine, but it only affects the performance of the simulations, not the quality of the results. + The following section gives an overview of the available options regarding the definition of species and particle initialization and emission. Simulation particles can be inserted initially within the computational domain and/or emitted at every time step. First of all, the number of species is defined by Part-nSpecies=1 - Part-MaxParticleNumber=1000000 - -The maximum particle number is defined per core and should be chosen according to the number of simulation particles you expect, -including a margin to account for imbalances due transient flow features and/or the occurrence of new particles due to chemical -reactions. Example: A node of a HPC cluster has 2 CPUs, each has 12 cores. Thus, the node has 24 cores that share a total of -128GB RAM. Allocating 1000000 particles per core means, you can simulate up to 24 Million particles on a single node in this -example (assuming an even particle distribution). The limiting factor here is the amount of RAM available per node. Regardless whether a standalone PIC, DSMC, or a coupled simulation is performed, the atomic mass [kg], the charge [C] and the weighting factor $w$ [-], sometimes referred to as macro-particle factor (MPF), are required for each species. @@ -63,20 +66,20 @@ The type of the region is defined by the following parameter Different `SpaceIC` are available and an overview is given in the table below. -| Distribution | Description | Reference | -| --------------- | -------------------------------------------------------------------------------- | ------------------------------------------ | -| cell_local | Particles are inserted in every cell at a constant number density | | -| disc | Particles are inserted on a circular disc | Section {ref}`sec:particle-disk-init` | -| cuboid | Particles are inserted in the given cuboid volume at a constant number density | Section {ref}`sec:particle-cuboid-init` | -| cylinder | Particles are inserted in the given cylinder volume at a constant number density | Section {ref}`sec:particle-cylinder-init` | -| sphere | Particles are inserted in the given sphere volume at a constant number density | Section {ref}`sec:particle-sphere-init` | -| photon_cylinder | Ionization of a background gas through photon impact (cylinder distribution) | Section {ref}`sec:particle-photo-ionization` | -| photon_SEE_disc | Secondary electron emission through photon impact (disk distribution) | Section {ref}`sec:particle-photo-ionization` | -| photon_honeycomb | Ionization of a background gas through photon impact (honeycomb distribution) | Section {ref}`sec:particle-photo-ionization` | -| photon_SEE_honeycomb | Secondary electron emission through photon impact (honeycomb distribution) | Section {ref}`sec:particle-photo-ionization` | -| photon_rectangle | Ionization of a background gas through photon impact (rectangular distribution) | Section {ref}`sec:particle-photo-ionization` | -| photon_SEE_rectangle | Secondary electron emission through photon impact (rectangular distribution) | Section {ref}`sec:particle-photo-ionization` | -| EmissionDistribution | Initial only ($t=0$) field-based ($n, T, v$) particle distribution from .h5 | Section {ref}`sec:particle-emission-distri` | +| Distribution | Description | Reference | +| -------------------- | -------------------------------------------------------------------------------- | -------------------------------------------- | +| cell_local | Particles are inserted in every cell at a constant number density | Section {ref}`sec:particle-cell-local` | +| disc | Particles are inserted on a circular disc | Section {ref}`sec:particle-disk-init` | +| cuboid | Particles are inserted in the given cuboid volume at a constant number density | Section {ref}`sec:particle-cuboid-init` | +| cylinder | Particles are inserted in the given cylinder volume at a constant number density | Section {ref}`sec:particle-cylinder-init` | +| sphere | Particles are inserted in the given sphere volume at a constant number density | Section {ref}`sec:particle-sphere-init` | +| photon_cylinder | Ionization of a background gas through photon impact (cylinder distribution) | Section {ref}`sec:particle-photo-ionization` | +| photon_SEE_disc | Secondary electron emission through photon impact (disk distribution) | Section {ref}`sec:particle-photo-ionization` | +| photon_honeycomb | Ionization of a background gas through photon impact (honeycomb distribution) | Section {ref}`sec:particle-photo-ionization` | +| photon_SEE_honeycomb | Secondary electron emission through photon impact (honeycomb distribution) | Section {ref}`sec:particle-photo-ionization` | +| photon_rectangle | Ionization of a background gas through photon impact (rectangular distribution) | Section {ref}`sec:particle-photo-ionization` | +| photon_SEE_rectangle | Secondary electron emission through photon impact (rectangular distribution) | Section {ref}`sec:particle-photo-ionization` | +| EmissionDistribution | Initial only ($t=0$) field-based ($n, T, v$) particle distribution from .h5 | Section {ref}`sec:particle-emission-distri` | Common parameters required for most of the insertion routines are given below. The drift velocity is defined by the direction vector `VeloVecIC`, which is a unit vector, and a velocity magnitude [m/s]. The thermal velocity of particle is determined based @@ -100,6 +103,21 @@ considered, the electronic temperature [K] has to be defined The parameters given so far are sufficient to define an initialization region for a molecular species using the `cell_local` option. Additional options required for other insertion regions are described in the following. +(sec:particle-cell-local)= +### Cell local + +Additional options are available to limit the local emission to certain limits in each dimension (x,y,z) as defined by: + + Part-Species1-Init1-MinimalLocation = (/ -1.0, -1.0, -999. /) + Part-Species1-Init1-MaximalLocation = (/ 1.0, 1.0, 999. /) + +To limit the insertion only to a specific dimension, simply provide a sufficiently large number for the other dimensions. This approach +can also be utilized for 2D and axisymmetric simulations. + +When using a variable particle weighting as described in Section {ref}`sec:variable-particle-weighting`, the variable `Part-Species1-vMPFSplitThreshold` +will be utilized as the target number of particles per cell during the insertion and the weighting factor will be determined from the +given number density and cell volume. + (sec:particle-disk-init)= ### Circular Disc @@ -292,12 +310,12 @@ There are different methods implemented to neutralize a charged particle flow, e propulsion systems. Currently all methods require a specific geometry to function properly. For more details, see the regression tests under *regressioncheck/NIG_PIC_poisson_Boris-Leapfrog*. The following table lists the *SpaceIC* emission types -| Distribution | Description | -| --------------- | -------------------------------------------------------------------------------- | -| 2D_landmark_neutralization | Charoy 2019 2D PIC benchmark, electrons are injected with 10 eV at the cathode if the anode current is negative | -| 2D_Liu2010_neutralization | Liu 2010 2D PIC benchmark, electrons are injected at the cathode if the cathode current is negative | +| Distribution | Description | +| ------------------------------- | ---------------------------------------------------------------------------------------------------------------------------------------- | +| 2D_landmark_neutralization | Charoy 2019 2D PIC benchmark, electrons are injected with 10 eV at the cathode if the anode current is negative | +| 2D_Liu2010_neutralization | Liu 2010 2D PIC benchmark, electrons are injected at the cathode if the cathode current is negative | | 2D_Liu2010_neutralization_Szabo | Liu 2010 2D PIC benchmark, electrons are injected in the first cell layer at the cathode if the net charge in these elements is positive | -| 3D_Liu2010_neutralization | Liu 2010 3D PIC benchmark, electrons are injected at the cathode if the cathode current is negative | +| 3D_Liu2010_neutralization | Liu 2010 3D PIC benchmark, electrons are injected at the cathode if the cathode current is negative | | 3D_Liu2010_neutralization_Szabo | Liu 2010 3D PIC benchmark, electrons are injected in the first cell layer at the cathode if the net charge in these elements is positive | For the *XD_Liu2010_neutralization* emission, a constant emitted electron temperature is defined via diff --git a/docs/documentation/userguide/features-and-models/radiation.md b/docs/documentation/userguide/features-and-models/radiation.md new file mode 100644 index 000000000..2279d8b25 --- /dev/null +++ b/docs/documentation/userguide/features-and-models/radiation.md @@ -0,0 +1,255 @@ +(sec:Radiation)= +# Radiation + +## Radiation Coupling + +To account for high temperature gas radiation, the DSMC method can be coupled with a radiation module {cite}`Beyer2022JQSRT,Beyer2022RGD,Pfeiffer2024ICARUS`. For a deeper physical knowledge of the implemented options see Ref. {cite}`Beyer2022JQSRT`. +The radiation module calculates cell-local emission and absorption coefficients on the same computational mesh as the flow field solver using a line-by-line (LBL) method, and the radiative transfer solver simulates the radiative energy transfer through the computational domain using a photon Monte Carlo (pMC) solver. The LBL solver can also be used in a stand-alone version. The enitre radiation simulation can be run highly parallel using a MPI-shared memory concept (MPI 3.0). The LBL solver uses a domain decomposition and the pMC solver distributes the photon bundles across the different cores. +The radiation module can be enabled by compiling PICLas with the following parameter + + PICLAS_TIMEDISCMETHOD = Radiation + +In addition, the following parameter must be set for larger computational meshes + + PICLAS_INKIND8 = ON + +For the radiation module, the following options are available and must be set accordingly + + Radiation-RadType = 1 ! Full radiation module with radiative energy transfer + 2 ! Blackbody radiation in entire computational domain + 3 ! Emission and absorption coefficients only (stand-alone radiation solver) + 4 ! Shock tube mode + +To define the species which are used in the radiation simulation, the following parameters must be set in one single ini-file (as an example, atomic nitrogen is chosen) + + Part-Species1-MassIC = 2.32600E-26 ! N Molecular Mass + Part-Species1-MacroParticleFactor = 2.5E10 + + Part-Species1-SpeciesName = N + Part-Species1-InteractionID = 1 + Part-Species1-Tref = 273 ! in K + Part-Species1-dref = 3.0E-10 ! in m + Part-Species1-omega = 0.24 + + Part-Species1-RadiationIonizationEn = 117345 ! Ionization Energy, cm-1 + Part-Species1-RadiationRadius_A = 0.7 ! Radius, A + Part-Species1-Starkex = 0.33 ! Stark Index + Part-Species1-NuclCharge = 1 ! Charge (1:neutral particles, 2:ions) + Radiation-Species1-SpectraFileName = Ni.dat + +The `Radiation-Species[$]-SpectraFileName` contains information about level energy and radiative transition lines. An example is given in the regression-tests and can e.g. be built using information available in the NIST database. For convenience, the calculation of each species can be disabled with + + Part-Species[$]-DoRadiation = F + +In a first step of the tool chain, the local emission and absorption coefficients are determined on the same computational mesh used by the flow field solver. Therefore, the same mesh has to be read in. If the emission in a single cell is to be calculated (`Radiation-RadType = 1`), a mesh file containing one single cell must be provided. + +Different radiation mechanisms can be considered, depending on the energy state of the involved electron + + Radiation-bb-atoms = T ! atomic line radiation (bound-bound) + Radiation-bb-molecules = T ! molecular band radiation (bound-bound) + Radiation-bf = T ! recombination radiation (bound-free) + Radiation-ff = T ! Bremsstrahlung (free-free) + +If the complete radiation module (1) is selected, the flow field information (DSMCState) previously calculated with PICLas is used as input by setting the following parameters + + Radiation-MacroRadInput = T + Radiation-MacroInput-Filename = PROJECTNAME_DSMCState_000.001000000.h5 + +Often, radiation solvers use the translational temperature of the electrons as $T_\mathrm{E}$ to determine upper state densities. However, PICLas also offers the possibility to use the actual electronic excitation temperature + + Radiation-UseElectronicExcitation = T + +For a single cell (`Radiation-RadType = 1`), temperatures and densities can be given by + + Part-Species[$]-RadiationTtrans = 10000. + Part-Species[$]-RadiationTelec = 10000. + Part-Species[$]-RadiationTvib = 10000. + Part-Species[$]-RadiationTrot = 10000. + Part-Species[$]-RadiationNumDens = 1E20. + +The units are Kelvin and m^-3. For electrons, they are red in by + + Radiation-TElectrons = 10000. + Radiation-NumDensElectrons = 1E20. + +The wavelength range and the discretization for the simulation can be set with the following parameters. Radiative transitions outside of this range will not be considered in the simulation! + + Radiation-MinWaveLen = 200. ! minimum wavelength in nanometers + Radiation-MaxWaveLen = 1000. ! maximum wavelength in nanometers + Radiation-WaveLenDiscr = 500000 ! Number of spectral discretization points + +To save computational memory, wavelengths can also be spectrally binned together. + + Radiation-WaveLenReductionFactor = 10 + + + +For `Radiation-RadType = 3`, the next step is to determine the radiative energy transfer through the computational domain (change in radiation intensity due to the emission and absorption of the surrounding gas). This is done with a photon Monte Carlo method, where photon bundles are traced through the computational domain by solving the radiative transfer equation. Due to the time scales involved, only the steady-state solution is used, furthermore, scattering effects within the gas are neglected. For shock tubes (`Radiation-RadType = 4`), a simplified version of the radiative energy transfer along a tanget slab is calculated. The required diameter of the shock tube can be set (in meters) with + + Radiation-ShockTubeDiameter = 0.16 + +For the radiative energy transfer of `Radiation-RadType = 3`, the number of photon bundles in each computational cell is set by + + Radiation-NumPhotonsPerCell = 200 + +Instead of placing the same number of photons in each computational cell and giving them different energies, it is also possible to give them the same energy and redistribute them across the computational domain according to the emitted energy. + + Radiation-AdaptivePhotonNumEmission = T ! true:photons have the same energy, false:number of photons per cell is equal + +The initial properties of the photon bundles are set randomly. However, if a more uniform distribution within a cell is desired, different options are available. For the position, they are placed in the cell using a 2,3-Halton sequence. Additionally, their directions can be distributed along a spiral configuration + + Radiation-PhotonPosModel = 2 ! 1:random 2:Halton + Radiation-DirectionModel = 2 ! 1:random 2:spiral + +The absorption along their paths can be calculated (1) analytically or (2) stochastically, however, it is strongly recommended to do it analytically + + Radiation-AbsorptionModel = 1 + +To determine the wavelength of each photon bundle, two different methods are implemented, (1) an acceptance-rejection method and (2) a bisection method + + Radiation-PhotonWaveLengthModel = 1 ! 1:Acceptance-Rejection 2:Bisection + +The acceptance-rejection method is more computationally intensive than the bisection method. However, it should be more accurate, because it consideres individual wavelengths rather than integral values. Thus, the acceptance-rejection method can never select a wavelength that has no emission, while the bisection method has a very low probability of doing so. + +For surface properties for photons on a reflecting wall, different options are possible. They can either be specularly reflected + + Part-Boundary3-Condition=reflective + Part-Boundary3-PhotonSpecularReflection = T + +or diffuse. If they are reflected diffusely, the energy accommodation coefficient can bet set ([0,1]) depending on the surface properties. + + Part-Boundary3-Condition=reflective + Part-Boundary3-PhotonSpecularReflection = F + Part-Boundary3-PhotonEnACC = 0.5 + + +In addition, PICLas offers the possibility to sample spectra on a virtual sensor and to compare them with measured data. Two different options are available: (1) with a viewing angle and (2) along a line-of-sight (LOS) + + Radiation-RadObservationPointMethod = 2 !1:observation angle, 2:LOS + +The location of the virtual sensor can be defined with + + Radiation-ObservationMidPoint = (/-1.0,1E-5,0.0/) + +and the view direction with + + Radiation-ObservationViewDirection = (/1.0,0.0,0.0/) + +Its diameter can be set with + + Radiation-ObservationDiameter = 0.1 + +and the viewing angle with + + Radiation-ObservationAngularAperture = 0.404533 + +Along a LOS, it is also possible to use as many photons per cell as wavelength discretizations. These photons then receive the actual energy of the corresponding wavelength in order to obtain a perfect sampling of the corresponding energies for spectral comparisons. + + Radiation-ObservationCalcFullSpectra = T + +To simulate with a high resolution and to match the units of the radiance, the output can be expressed in different units, e.g. to have a spectral discretization of 1/A and to get the radiance in /nm, the following parameters must be set + + Radiation-WaveLenReductionFactorOutput = 10 + +To account for instrumental broadening, the radiance profile can be mathematically convolved with a trapezoid + + Radiation-ObservationDoConvolution = T + +The trapezoid can be defined by a topwidth and a basewidth, both read-in in angstroms + + Radiation-ObservationSlitFunction = (/1.7,3.42/) + +The simulations can also be run on a two-dimensional rotationally symmetric mesh. To do this, the following options must be set. Different tracking routines are used than with an axisymmetric particle solver, therefore, the RadialWeighting-PartScaleFactor can have different values + + Particles-Symmetry2D = T + Particles-Symmetry2DAxisymmetric = T + Particles-RadialWeighting = T + Particles-RadialWeighting-PartScaleFactor = 10000 + Particles-RadialWeighting-CloneMode = 2 + Particles-RadialWeighting-CloneDelay = 6 + Particles-RadialWeighting-CellLocalWeighting = F + + +## Raytracing + +In addition to the radiation coupling, a ray tracing model is implemented. A boundary must be defined from which rays or photons are emitted in a preliminary step, which are tracked throughout the domain until they are absorbed at a boundary. The volumes and surface elements are sampled by passing photons and from this information the ionization within each volume element and secondary electron emission from each surface is calculated in the actual plasma simulation. The output of the sampling procedure can be viewed as irradiated volumes and surfaces and is written to the output files EUV_RadiationVolState.h5 and EUV_RadiationSurfState.h5, which can be converted to .vtk format with piclas2vtk. +Raytracing is activated with + + UseRayTracing = T + +It only requires only one single section in the parameter.ini file. The user must specify a single rectangular and planar particle-boundary (here with index 5) + + RayTracing-PartBound = 5 + +from which the number of rays + + RayTracing-NumRays = 200000000 + +shall be emitted in the direction + + RayTracing-RayDirection = (/0.0, 0.0, -1.0/) + +Currently, all coordinates of this boundary must have the same z-coordinate and it must extend into the complete domain into the x- and y-direction. The parameter + + RayTracing-PulseDuration = 1e-9 + +defines the pulse duration $\tau$ that defines the temporal shape of the light intensity function $I\propto\exp(-(t/\tau)^2)$ in [s]. + + RayTracing-NbrOfPulses + +defines the number of pulses that are performed and + + RayTracing-WaistRadius + +the waist radius $w_{b}$ that defines the spatial intensity via $I\propto\exp(-(r/w_b)^2)$ in [m]. +The wavelength in [m] is given by + + RayTracing-WaveLength = 50e-9 + +and the repetition rate of the pulses in [Hz] by + + RayTracing-RepetitionRate = 2e3 + +The time-averaged (over one pulse) power density of the pulse in [W/m2] is used in + + RayTracing-PowerDensity = 1e3 + +which is converted to an average pulse energy considering the irradiated area, hence, the same parameter can be used for the quarter and the full mesh setups. + +To account for the reflectivity of specific surfaces, the absorption rate $A_{\nu}=1-R$ ($R$ is the reflectivity) for photons must be supplied for each particle boundary. This is done by setting the parameter + + Part-Boundary1-PhotonEnACC = 1.0 + +to a value between zero and unity. Additionally, it is possibly to switch between perfect angular reflection and diffuse reflection for each boundary. + + Part-Boundary$-PhotonSpecularReflection = T + +The parameter + + RayTracing-ForceAbsorption=T + +activates sampling of photons on surfaces independent of what happens to them there. They might be reflected or absorbed. If this parameter is set to `false``, then only absorbed photons will be sampled on surfaces. By also sampling reflected photons, the statistic is improved, hence, it should always be activated. + +The angle under which photons are emitted from the particle-boundary is calculated from the normal vector of the boundary and the parameter + + RayTracing-RayDirection + +Because the interaction of every ray with every volume and surface element in three dimensions would lead to an unfeasible amount of memory usage if stored on the hard drive, the calculated volume and surface intersections need to be agglomerated in such a way that the details of the irradiated geometry are preserved. One goal is to have a clean cut between shadowed and illuminated regions where this interface cuts through surface of volume elements and without the need for a cut-cell method that splits the actual mesh elements. This is achieved by introducing a super-sampling method in the volume as well as on the surface elements. For the volumetric sampling, the originally cell-constant value is distributed among the volume sub-cells depending on a element-specific number of sub cells $n_{cells} = (N_{cell} + 1)^3$ , where +$N_{cell}$ is the polynomial degree in each element used for visualization of the super-sampled +ray tracing solution. The polynomial degree $N_{cell}$ is chosen between unity and a user-defined +value, which can be automatically selected depending on the different criteria + + RayTracing-VolRefineMode = 0 ! 0: do nothing (default) + ! 1: refine below user-defined z-coordinate with NMax + ! 2: scale N according to the mesh element volume between NMin>=1 and NMax>=2 + ! 3: refine below user-defined z-coordinate and scale N according to the mesh element volume between NMin>=1 and NMax>=2 (consider only elements below the user-defined z-coordinate for the scaling) + +The maximum polynomial degree within refined volume elements for photon tracking (p-adaption) can hereby be set using + + RayTracing-NMax = 1 + +In contrast to the volume super-sampling, only one global parameter is used to refine the all surfaces for sampling. Each surface can be split into $n^2$ sub-surfaces on which the sampling is performed via the parameter + + RayTracing-nSurfSample = 2 + +The surfaces (quadrilaterals) are therefore equidistantly divided at the midpoint of each edge to create approximately equal-sized sub-surfaces. \ No newline at end of file diff --git a/docs/documentation/userguide/tutorials/dsmc-cone-2D/dsmc-cone-2D.md b/docs/documentation/userguide/tutorials/dsmc-cone-2D/dsmc-cone-2D.md index cc98a20f0..ce641fd99 100644 --- a/docs/documentation/userguide/tutorials/dsmc-cone-2D/dsmc-cone-2D.md +++ b/docs/documentation/userguide/tutorials/dsmc-cone-2D/dsmc-cone-2D.md @@ -16,7 +16,7 @@ Before the actual simulation is conducted, a mesh file in the HDF5 format has to ```{figure} mesh/dsmc-cone-mesh-bcs.jpg --- name: fig:dsmc-cone-mesh -width: 90% +width: 600px --- Mesh of the 70° Cone. @@ -71,7 +71,7 @@ ranges from zero to a positive value. Additionally, the mesh shall be centered a row. As the loaded file only consists of a surface, which is meshed with Gmsh and then extruded using Hopr, the surface needs to be translated: Translate {0, 0, -1} { - Surface{1}; + Surface{1}; } Physical groups are used to define the boundary conditions at all curves: @@ -98,8 +98,8 @@ Different meshing algorithms for creating the 2D and 3D meshes can be chosen wit Next, the 2D mesh is created and all cells are recombined to quads with the following commands: - Mesh 2; Mesh.RecombineAll = 1; + Mesh 2; The following commands are required to save all elements even if they are not part of a physical group and to use the ASCII format, before saving the mesh as `70degCone_2D.msh`: @@ -108,8 +108,12 @@ The following commands are required to save all elements even if they are not pa Mesh.MshFileVersion = 4.1; Save "70degCone_2D.msh"; -The mesh file in the file format `.h5` used by **piclas** has to be converted using HOPR by supplying an input file `hopr.ini` using the corresponding mode: - +The mesh can be created by simplying executing Gmsh from the terminal: + + gmsh 70degCone_2DSurf.geo + +The resulting mesh shall consist of quad elements and not triangles. Finally, it has to be converted to the file format used by **piclas** using HOPR by supplying an input file `hopr.ini` using the corresponding mode: + Mode = 5 To extrude the 2D quadrangular mesh to a 3D hexahedral mesh with only one element in the third direction, the following commands next to be set in the `hopr.ini`: @@ -126,7 +130,7 @@ Again, to create the `.h5` mesh file, you would simply run hopr hopr_gmsh.ini -This would create the mesh file `70degCone_2D_mesh.h5` in HDF5 format. +This would create the mesh file `70degCone_2D_mesh.h5` in HDF5 format. ## Flow simulation with DSMC @@ -176,7 +180,7 @@ In axially symmetrical cases, the simulation effort can be greatly reduced. For Particles-Symmetry-Order = 2 Particles-Symmetry2DAxisymmetric = T -First of all, certain requirements are placed on the grid. The $y$-axis acts as the symmetry axis, while the $x$-axis defines the radial direction. Therefore grid lies in the $xy$-plane and should have an extension of one cell in the $z$-direction, the extent in $z$-direction is irrelevant whilst it is centered on $z=0$. In addition, the boundary at $y = 0$ must be provided with the condition `symmetric_axis` and the boundaries parallel to the $xy$-plane with the condition `symmetric`. +First of all, certain requirements are placed on the grid. The $y$-axis acts as the symmetry axis, while the $x$-axis defines the radial direction. Therefore grid lies in the $xy$-plane and should have an extension of one cell in the $z$-direction, the extent in $z$-direction is irrelevant whilst it is centered on $z=0$. In addition, the boundary at $y = 0$ must be provided with the condition `symmetric_axis` and the boundaries parallel to the $xy$-plane with the condition `symmetric`. Part-Boundary4-SourceName = SYMAXIS Part-Boundary4-Condition = symmetric_axis @@ -277,9 +281,9 @@ re-balancing step via HDF5, which will create a state file and restart from this After running a simulation, especially if done for the first time it is strongly recommended to ensure the quality of the results. For this purpose, the `Particles-DSMC-CalcQualityFactors = T` should be set, to enable the calculation of quality factors such as the maximum collision probability and the mean collision separation distance over the mean free path. All needed datasets can be found in the `*_DSMCState_*.h5` or the converted `*_visuDSMC_*.vtu`. -First of all, it should be ensured that a sufficient number of simulation particles were available for the averaging, which forms the basis of the shown data. The value `*_SimPartNum` indicates the average number of simulated particles in the respective cell. For a sufficient sampling size, it should be guaranteed that at least 10 particles are in each cell, however, this number is very case-specific. The value `DSMC_MCSoverMFP` is an other indicator for the quality of the particle discretization of the simulation area. A value above 1 indicates that the mean collision separation distance is greater than the mean free path, which is a signal for too few simulation particles. For 3D simulations it is sufficient to adjust the `Part-Species[$]-MacroParticleFactor` accordingly in **parameter.ini**. In 2D axisymmetric simulations, the associated scaling factors such as `Particles-RadialWeighting-PartScaleFactor` can also be optimized (see Section {ref}`sec:2D-axisymmetric`). +First of all, it should be ensured that a sufficient number of simulation particles were available for the averaging, which forms the basis of the shown data. The value `*_SimPartNum` indicates the average number of simulated particles in the respective cell. For a sufficient sampling size, it should be guaranteed that at least 10 particles are in each cell, however, this number is very case-specific. The value `DSMC_MCSoverMFP` is an other indicator for the quality of the particle discretization of the simulation area. A value above 1 indicates that the mean collision separation distance is greater than the mean free path, which is a signal for too few simulation particles. For 3D simulations it is sufficient to adjust the `Part-Species[$]-MacroParticleFactor` accordingly in **parameter.ini**. In 2D axisymmetric simulations, the associated scaling factors such as `Particles-RadialWeighting-PartScaleFactor` can also be optimized (see Section {ref}`sec:2D-axisymmetric`). -Similarly, the values `DSMC_MeanCollProb` and` DSMC_MaxCollProb` should be below 1 in order to avoid nonphysical values. While the former indicates the averaged collision probability per timestep, the latter stores the maximum collision probability. If this limit is not met, more collisions should have ocurred within a time step than possible. A refinement of the time step `ManualTimeStep` in **parameter.ini** is therefore necessary. If a variable timestep is also used in the simulation, there are further options (see Section {ref}`sec:variable-time-step`). +Similarly, the values `DSMC_MeanCollProb` and` DSMC_MaxCollProb` should be below 1 in order to avoid nonphysical values. While the former indicates the averaged collision probability per timestep, the latter stores the maximum collision probability. If this limit is not met, more collisions should have ocurred within a time step than possible. A refinement of the time step `ManualTimeStep` in **parameter.ini** is therefore necessary. If a variable timestep is also used in the simulation, there are further options (see Section {ref}`sec:variable-time-step`). ```{table} Target value to ensure physical results and a connected input parameter --- @@ -300,12 +304,12 @@ To visualize the data which represents the properties in the domain (e.g. temper ./piclas2vtk dsmc_cone_DSMCState_000.00* -to generate the corresponding VTK files, which can then be loaded into your visualization tool. The resulting translational temperature and velocity in the domain are shown in {numref}`fig:dsmc-cone-visu`. The visualized variables are `Total_TempTransMean`, which is mean translational temperature and the magnitude of the velocities `Total_VeloX`, `Total_VeloX`, `Total_VeloX` (which is automatically generated by ParaView). Since the data is stored on the original mesh (and not the internally refined octree mesh), the data initially looks as shown in the two upper halves. **ParaView** offers the possibility to interpolate this data using the `CellDatatoPointData` filter. The data visualized in this way can be seen in the lower half of the image. +to generate the corresponding VTK files, which can then be loaded into your visualization tool. The resulting translational temperature and velocity in the domain are shown in {numref}`fig:dsmc-cone-visu`. The visualized variables are `Total_TempTransMean`, which is mean translational temperature and the magnitude of the velocities `Total_VeloX`, `Total_VeloX`, `Total_VeloX` (which is automatically generated by ParaView). Since the data is stored on the original mesh (and not the internally refined octree mesh), the data initially looks as shown in the two upper halves. **ParaView** offers the possibility to interpolate this data using the `CellDatatoPointData` filter. The data visualized in this way can be seen in the lower half of the image. ```{figure} results/dsmc-cone-visu.jpg --- name: fig:dsmc-cone-visu -width: 90% +width: 600px --- Translational temperature and velocity in front of the 70° Cone, top: original data; bottom: interpolated data. @@ -323,7 +327,7 @@ to generate the corresponding VTK files, which can then be loaded into your visu ```{figure} results/dsmc-cone-heatflux.svg --- name: fig:dsmc-cone-heatflux -width: 50% +width: 400px --- Experimental heat flux data compared with simulation results from PIClas. diff --git a/docs/documentation/userguide/tutorials/dsmc-cone-3D/dsmc-cone-3D.md b/docs/documentation/userguide/tutorials/dsmc-cone-3D/dsmc-cone-3D.md index 084be3b0b..ba474bf63 100644 --- a/docs/documentation/userguide/tutorials/dsmc-cone-3D/dsmc-cone-3D.md +++ b/docs/documentation/userguide/tutorials/dsmc-cone-3D/dsmc-cone-3D.md @@ -60,7 +60,7 @@ The following commands are required to save all elements even if they are not pa Save "70degCone_3D.msh"; The mesh file in the file format `.h5` used by **piclas** has to be converted using HOPR by supplying an input file `hopr.ini` using the corresponding mode: - + Mode = 5 As another possibility, the `SplitToHex` option can be enabled in the `hopr.ini` file instead of using the `SubdivionAlgorithm` command in Gmsh. The expected result for the 3D mesh is shown in {numref}`fig:dsmc-cone-gmsh-mesh`. @@ -68,7 +68,7 @@ As another possibility, the `SplitToHex` option can be enabled in the `hopr.ini` ```{figure} mesh/dsmc-cone-gmsh-mesh.jpg --- name: fig:dsmc-cone-gmsh-mesh -width: 90% +width: 600px --- 3D mesh of the 70° cone. @@ -109,7 +109,7 @@ An exemplary simulation result using the 3D mesh generated with Gmsh is shown in ```{figure} results/dsmc-cone-gmsh-visu.jpg --- name: fig:dsmc-cone-gmsh-visu -width: 90% +width: 600px --- Translational temperature around the 70° cone. diff --git a/docs/documentation/userguide/tutorials/dsmc-reservoir/dsmc-reservoir.md b/docs/documentation/userguide/tutorials/dsmc-reservoir/dsmc-reservoir.md index 11531cb19..cdf01ad0e 100644 --- a/docs/documentation/userguide/tutorials/dsmc-reservoir/dsmc-reservoir.md +++ b/docs/documentation/userguide/tutorials/dsmc-reservoir/dsmc-reservoir.md @@ -25,7 +25,7 @@ The size of the simulation domain is set to [$\pu{4.64e-6}\times\pu{4.64e-6}\tim ```{figure} mesh/dsmc-reservoir-mesh-corners.svg --- name: fig:dsmc-reservoir-mesh-corners -width: 50% +width: 400px --- Order of the corners to define the used mesh. The first node is placed at the origin. ``` @@ -33,7 +33,7 @@ Order of the corners to define the used mesh. The first node is placed at the or Afterwards this element is scaled via postScaleMesh = T - meshScale = 4.64E-6 + meshScale = 4.64E-6 The number of mesh elements for the block in each direction can be adjusted by changing the line @@ -58,13 +58,13 @@ For more information about hopr, visit [https://github.com/hopr-framework/hopr]( Install **piclas** by compiling the source code as described in Chapter {ref}`userguide/installation:Installation` and make sure to set the correct compile flags (ie. chose the correct simulation method) - PICLAS_TIMEDISCMETHOD = RESERVOIR + PICLAS_TIMEDISCMETHOD = DSMC or simply run the following command from inside the *build* directory - cmake ../ -DPICLAS_TIMEDISCMETHOD=RESERVOIR + cmake ../ -DPICLAS_TIMEDISCMETHOD=DSMC -to configure the build process and run `make` afterwards to build the executable. For this setup, the reservoir method, which is based on the DSMC method, is needed to allow for reservoir specific settings. It is recommended to either utilize a separate build folder (e.g. build_DSMC/) or to delete the contents of the folder beforehand to avoid conflicts between different compiler options (e.g. the setting `PICLAS_EQNSYSNAME = poisson` from the plasma wave tutorial is in conflict with the DSMC method). An overview over the available solver and discretization options is given in Section {ref}`sec:solver-settings`. The physical parameters for this test case are summarized in {numref}`tab:dsmc_chem_off_phys`. +to configure the build process and run `make` afterwards to build the executable. It is recommended to either utilize a separate build folder (e.g. build_DSMC/) or to delete the contents of the folder beforehand to avoid conflicts between different compiler options (e.g. the setting `PICLAS_EQNSYSNAME = poisson` from the plasma wave tutorial is in conflict with the DSMC method). An overview over the available solver and discretization options is given in Section {ref}`sec:solver-settings`. The physical parameters for this test case are summarized in {numref}`tab:dsmc_chem_off_phys`. ```{table} Physical properties at the simulation start --- @@ -109,14 +109,14 @@ where, the path to the mesh file `MeshFile`, project name and particle tracking where the final simulation time `tend` [s], the time step for the field and particle solver is set via `ManualTimeStep` [s]. The time between restart/checkpoint file output is defined via `Analyze_dt` (which is also the output time for specific analysis functions in the field solver context). The number of time step iterations `IterDisplayStep` defines the interval between information output regarding the current status of the simulation, which is written to std.out. The `Particles-HaloEpsVelo` [m/s] determines the size of the halo region for MPI communication and should not be smaller than the fastest particles in the simulation. (sec:tutorial-dsmc-analysis-setup)= -### Analysis setup +### Analysis setup For this case our focus is on the run-time analysis to investigate the transient behavior of the reservoir. The first parameter `Part-AnalyzeStep` allows to perform the output every N$^\text{th}$ iteration to reduce the size of the output file and to increase the computational speed. Different parameters for run-time analysis can be enabled, in this case the number of particles per species (`CalcNumSpec`) and the temperature output (`CalcTemp`). It is also recommended to enable `Particles-DSMC-CalcQualityFactors`, which provides outputs to evaluate the quality of the simulation results such as the mean and maximum collision probabilities. The parameter `TimeStampLength = 13` reduces the output filename length. It can be needed for postprocessing, as e.g. ParaView sometimes does not sort the files correctly if the timestamps are too long. The displayed time solution would then be faulty. ! =============================================================================== ! ! Particle Analysis ! =============================================================================== ! - + Part-AnalyzeStep = 1 CalcNumSpec = T CalcTemp = T @@ -188,8 +188,7 @@ $$ N_{\text{CO}_2,\text{sim}} = \frac{n_{\text{CO}_2} V}{w_{\text{CO}_2}} $$ (sec:tutorial-dsmc-dsmc-setup)= ### DSMC setup -Finally, DSMC has to be enabled (`UseDSMC = T`) and the particle movement is disabled via `Particles-DSMCReservoirSim = T` to reduce the computational effort. Keep in mind that the latter needs a compiled -version of piclas using `PICLAS_TIMEDISCMETHOD = RESERVOIR`. Besides these settings `Particles-DSMC-CollisMode` is an important parameter. If set to 1, only elastic collisions +Finally, DSMC has to be enabled (`UseDSMC = T`) and the particle movement is disabled via `Particles-DSMCReservoirSim = T` to reduce the computational effort. Besides these settings `Particles-DSMC-CollisMode` is an important parameter. If set to 1, only elastic collisions are performed, if set to 2 relaxation processes are allowed and if set to 3 chemistry is enabled. Additionally, constant values for the rotational (`Particles-DSMC-RotRelaxProb`) and vibrational (`Particles-DSMC-VibRelaxProb`) relaxation probabilities are defined. ! =============================================================================== ! @@ -199,7 +198,7 @@ are performed, if set to 2 relaxation processes are allowed and if set to 3 chem Particles-DSMCReservoirSim = T Particles-DSMC-CollisMode = 2 Particles-DSMC-RotRelaxProb = 0.2 - Particles-DSMC-VibRelaxProb = 0.02 + Particles-DSMC-VibRelaxProb = 0.02 Besides the data given in the **parameter.ini**, a proper DSMC simulation needs additional species information, which is defined in the **DSMC.ini**. The species numeration needs to be the same in both files. @@ -274,7 +273,7 @@ In addition to `std.out`, which contains information about the simulation proces ```{figure} results/dsmc-reservoir-temperature-relaxation.svg --- name: fig:dsmc-reservoir-temperature-relaxation -width: 50% +width: 400px --- Temperature relaxation process towards thermal equilibrium. @@ -342,7 +341,7 @@ Therefore, in this example with one reaction and each of the three species as po In order to investigate the transient behavior, a longer simulation time was chosen. This results in comparatively long computing times, which is why the use of several computing cores is recommended. The number of cores may not exceed the number of cells. This results in a maximum of 4 cores for the described simulation. Another important note is that bash does not understand aliases which are not at the start of a line. Thus a copy of the **piclas** binary must be located in the current folder cp $PICLAS_PATH/build/bin/piclas . - + or the whole path to the binary must be used instead. Assuming a run with 4 cores is desired and the **piclas** binary is located at the current directory, the command mpirun -np 4 piclas parameter.ini DSMC.ini | tee std.out @@ -376,7 +375,7 @@ The `Projectname_visuPart_Timestamp.vtu` files contain simulation particle speci ```{figure} results/dsmc-reservoir-species.jpg --- name: fig:dsmc-reservoir-species -width: 100% +width: 600px --- Comparison of the present species (simulation particles) at start (left) and end (right) time of the simulation. @@ -387,7 +386,7 @@ While the figure above is only capable of giving a general overview about the pr ```{figure} results/dsmc-reservoir-reaction.jpg --- name: fig:dsmc-reservoir-reaction -width: 100% +width: 600px --- Development of species composition (left) and translational temperature and dissociation rate (right) over time. diff --git a/docs/documentation/userguide/tutorials/pic-poisson-plasma-wave/pic-poisson-plasma-wave.md b/docs/documentation/userguide/tutorials/pic-poisson-plasma-wave/pic-poisson-plasma-wave.md index 23c8aeb74..3419df9f5 100644 --- a/docs/documentation/userguide/tutorials/pic-poisson-plasma-wave/pic-poisson-plasma-wave.md +++ b/docs/documentation/userguide/tutorials/pic-poisson-plasma-wave/pic-poisson-plasma-wave.md @@ -80,6 +80,7 @@ boundary for the same periodic vector. ```{figure} mesh/tut-pic-pw-mesh.jpg --- name: fig:plasma-wave-mesh +width: 700px --- Mesh with $60\times1\times1$ elements and a size of [$2\pi\times0.2\times0.2$] m$^{3}$. @@ -306,7 +307,7 @@ Each type of the initialization set might have a different set of parameters and To calculate the number of simulation particles of, e.g. electrons, defined by `Part-Species1-Init1-ParticleNumber`, the given -number density $n_{e}$ in {numref}`tab:pic_poisson_plasma_wave_phys`, the selected weighting factor $w_{e}$ and the volume of the +number density $n_{e}$ in {numref}`tab:pic_poisson_plasma_wave_phys`, the selected weighting factor $w_{e}$ and the volume of the complete domain ($V=2\pi\cdot0.2\cdot0.2\pu{m^{3}}$) are utilized. $$ N_{e,sim} = \frac{n_{e} V}{w_{e}} $$ @@ -351,7 +352,7 @@ The command executes the code and dumps all output into the file *std.out*. To reduce the computation time, the simulation can be run using the Message Passing Interface (MPI) on multiple cores, in this case 4 - + mpirun -np 4 piclas parameter.ini | tee std.out If the run has completed successfully, which should take only a brief moment, the contents of the working folder should look like @@ -413,7 +414,7 @@ The parameters for **piclas2vtk** are stored in the **parameter.ini** file under where `NVisu` is the polynomial visualization degree on which the field solution is interpolated. Depending on the used polynomial degree `N` and subsequently the degree of visualization `NVisu`, which should always be higher than `N`, the resulting electric potential $\Phi$ and its derivative the electric field strength **E** might show signs of oscillations. -This is because the PIC simulation is always subject to noise that is influenced by the discretization (number of elements and +This is because the PIC simulation is always subject to noise that is influenced by the discretization (number of elements and polynomial degree as well as number of particles) and is visible in the solution as this is a snapshot of the current simulation. Additionally, the flag `VisuParticles` activates the output of particle position, velocity and species to the *vtk*-files. @@ -431,6 +432,7 @@ The electric potential field can be viewed, e.g., by opening `plasma_wave_Soluti ```{figure} results/tut-pic-pw-results.jpg --- name: fig:plasma-wave-results +width: 700px --- Resulting electric potential and field. diff --git a/docs/documentation/userguide/visu_output.md b/docs/documentation/userguide/visu_output.md index 51153a514..09614c3e8 100644 --- a/docs/documentation/userguide/visu_output.md +++ b/docs/documentation/userguide/visu_output.md @@ -402,6 +402,15 @@ which calculates the species-dependent averaged impact energy (trans, rot, vib, impact angle of $0^{\circ}$), number of real particle impacts over the sampling duration and number of real particle impacts per area per second. +(sec:sampling-elec-excitation)= +### Electronic excitation + +To sample the cell-local excitation of electronic energy levels, an additional flag has to be set + + Part-SampleElectronicExcitation = T + +This option adds an additional container to the DSMCState output, which after a successful conversion with `piclas2vtk` will produce an additional file `*_visuExcitationData_*.vtu`. Here the excitation rate is given per second [1/s] for each electronic level. This option is currently only supported with the cross-section based electronic excitation (see Section {ref}`sec:background-gas-electronic-xsec`). + ## Integral Variables This analysis measures integral values from the field- and/or particle-solver data over time and writes different .csv files. Mainly field-related data is stored in `FieldAnalyze.csv`, whereas particle-related analysis is divided into mostly global data in diff --git a/docs/documentation/userguide/workflow.md b/docs/documentation/userguide/workflow.md index 9e4c29038..9012ebcae 100644 --- a/docs/documentation/userguide/workflow.md +++ b/docs/documentation/userguide/workflow.md @@ -84,7 +84,6 @@ Before setting up a simulation, the code must be compiled with the desired param * RK4: Runge-Kutta 4th order in time * RK14: Low storage Runge-Kutta 4, 14 stages version - Niegemann et al 2012 * DSMC: Direct Simulation Monte Carlo, Section {ref}`sec:DSMC` - * RESERVOIR: Simplified DSMC module for single cell reservoir simulations * FP-Flow: Fokker-Planck-based collision operator, Section {ref}`sec:FP-Flow` * BGK-Flow: Bhatnagar-Gross-Krook collision operator, Section {ref}`sec:BGK-Flow` * ``PICLAS_EQNSYSNAME``: Equation system to be solved @@ -152,7 +151,7 @@ The concept of the parameter file is described as followed: * The order of defined variables is irrelevant, except for the special case when redefining boundaries. However, it is preferable to group similar variables together. -The options and underlying models are discussed in Chapter {ref}`userguide/features-and-models/index:Features & Models`, while the available +The options and underlying models are discussed in Chapter {ref}`userguide/features-and-models/index:Features & Models`, while the available output options are given in Chapter {ref}`userguide/visu_output:Visualization & Output`. Due to the sheer number of parameters available, it is advisable to build upon an existing parameter file from one of the tutorials in Chapter {ref}`userguide/tutorials/index:Tutorials`. @@ -167,6 +166,11 @@ The simulation may be restarted from an existing state file piclas parameter.ini [DSMC.ini] [restart_file.h5] +The state file , e.g., TestCase_State_000.5000000000000000.h5, contains all the required information to continue the simulation from +this point in time + + piclas parameter.ini DSMC.ini TestCase_State_000.5000000000000000.h5 + A state file is generated at the end of the simulation and also at every time step defined by `Analyze_dt`. **Note:** When restarting from an earlier time (or zero), all later state files possibly contained in your directory are deleted! @@ -193,6 +197,18 @@ the mesh is simply divided into parts along the space filling curve. Thus, domai not limited by e.g. an integer factor between the number of cores and elements. The only limitation is that the number of cores may not exceed the number of elements. +### Profile-guided optimization (PGO) + +To further increase performance for production runs, profile-guided optimization can be utilized with the GNU compiler. This requires the execution of a representative simulation run with PICLas compiled using profiling instrumentation. For this purpose, the code has to be configured and compiled using the following additional settings and the `Profile` build type: + + -DPICLAS_PERFORMANCE=ON -DUSE_PGO=ON -DCMAKE_BUILD_TYPE=Profile + +A short representative simulation has to be performed, where additional files with the profiling information will be stored. Note that the test run should be relatively short as the code will be substantially slower than the regular `Release` build type. Afterwards, the code can be configured and compiled again for the production runs, using the `Release` build type: + + -DPICLAS_PERFORMANCE=ON -DUSE_PGO=ON -DCMAKE_BUILD_TYPE=Release + +Warnings regarding missing profiling files (`-Wmissing-profile`) can be ignored, if they concern modules not relevant for the current simulation method (e.g. `bgk_colloperator.f90` will be missing profile information if only a DSMC simulation has been performed). + ## Post-processing **PICLas** comes with a tool for visualization. The piclas2vtk tool converts the HDF5 files generated by **PICLas** to the binary diff --git a/regressioncheck/CHE_BGK/2D_VTS_SurfFlux_Tria/parameter.ini b/regressioncheck/CHE_BGK/2D_VTS_SurfFlux_Tria/parameter.ini index 6ddfe40b8..6b2340994 100644 --- a/regressioncheck/CHE_BGK/2D_VTS_SurfFlux_Tria/parameter.ini +++ b/regressioncheck/CHE_BGK/2D_VTS_SurfFlux_Tria/parameter.ini @@ -76,8 +76,8 @@ Particles-DSMC-CalcSurfaceVal=true UseDSMC=true Particles-DSMC-CollisMode=2 !(1:elast coll, 2: elast + rela, 3:chem) Part-NumberOfRandomSeeds=2 -Particles-RandomSeed1=1 -Particles-RandomSeed2=2 +Particles-RandomSeed1=2 +Particles-RandomSeed2=3 Particles-DSMC-UseOctree=true Particles-OctreePartNumNode=80 Particles-OctreePartNumNodeMin=50 diff --git a/regressioncheck/CHE_BGK/RELAX_CH4/parameter.ini b/regressioncheck/CHE_BGK/RELAX_CH4/parameter.ini index 84e156f9a..2f13e57f3 100644 --- a/regressioncheck/CHE_BGK/RELAX_CH4/parameter.ini +++ b/regressioncheck/CHE_BGK/RELAX_CH4/parameter.ini @@ -73,7 +73,6 @@ Particles-DSMC-VibRelaxProb=0.05 ! DSMC ! =============================================================================== ! UseDSMC=T -Particles-DSMCReservoirSim=T Particles-DSMC-CalcQualityFactors=F Particles-DSMC-CollisMode=2 !(1:elast coll, 2: elast + rela, 3:chem) Part-NumberOfRandomSeeds =2 diff --git a/regressioncheck/CHE_DSMC/SurfaceOutput/PartAnalyze_ref.csv b/regressioncheck/CHE_DSMC/SurfaceOutput/PartAnalyze_ref.csv new file mode 100644 index 000000000..4f9974a98 --- /dev/null +++ b/regressioncheck/CHE_DSMC/SurfaceOutput/PartAnalyze_ref.csv @@ -0,0 +1,22 @@ +001-TIME,002-NumDens-Spec-001,003-Current-Spec-001-SF-001 +0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000 +0.9999999999999999E-010,0.2496600000000000E+016,0.1999996962399000E-003 +0.2000000000000000E-009,0.4993200000000000E+016,0.1999996962399000E-003 +0.3000000000000000E-009,0.7489800000000000E+016,0.1999996962399000E-003 +0.3999999999999999E-009,0.9986400000000000E+016,0.1999996962399000E-003 +0.4999999999999999E-009,0.1248300000000000E+017,0.1999996962399000E-003 +0.6000000000000001E-009,0.1497960000000000E+017,0.1999996962399000E-003 +0.7000000000000003E-009,0.1747620000000000E+017,0.1999996962399000E-003 +0.8000000000000004E-009,0.1997300000000000E+017,0.2000157180052000E-003 +0.9000000000000006E-009,0.2246940000000000E+017,0.1999836744746000E-003 +0.1000000000000000E-008,0.2494860000000000E+017,0.1999996962399048E-003 +0.1100000000000000E-008,0.2496600000000000E+017,0.1999996962399000E-003 +0.1199999999999999E-008,0.2496560000000000E+017,0.1999996962399000E-003 +0.1299999999999999E-008,0.2496720000000000E+017,0.1999996962399000E-003 +0.1399999999999999E-008,0.2496760000000000E+017,0.1999996962399000E-003 +0.1499999999999998E-008,0.2496460000000000E+017,0.1999996962399000E-003 +0.1599999999999998E-008,0.2496700000000000E+017,0.1999996962399000E-003 +0.1699999999999998E-008,0.2496600000000000E+017,0.1999996962399000E-003 +0.1799999999999997E-008,0.2496340000000000E+017,0.1999996962399000E-003 +0.1899999999999997E-008,0.2496860000000000E+017,0.1999996962399000E-003 +0.2000000000000000E-008,0.2496760000000000E+017,0.1999996962398676E-003 diff --git a/regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/70degCone2D_Set1_DSMCSurfState_000.00200000000000000_reference.h5 b/regressioncheck/CHE_DSMC/SurfaceOutput/SurfFlux_Tria_EmissionCurrent_DSMCSurfState_000.00000000200_ref.h5 similarity index 50% rename from regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/70degCone2D_Set1_DSMCSurfState_000.00200000000000000_reference.h5 rename to regressioncheck/CHE_DSMC/SurfaceOutput/SurfFlux_Tria_EmissionCurrent_DSMCSurfState_000.00000000200_ref.h5 index 6144f0287..820194006 100644 Binary files a/regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/70degCone2D_Set1_DSMCSurfState_000.00200000000000000_reference.h5 and b/regressioncheck/CHE_DSMC/SurfaceOutput/SurfFlux_Tria_EmissionCurrent_DSMCSurfState_000.00000000200_ref.h5 differ diff --git a/regressioncheck/CHE_DSMC/SurfaceOutput/SurfaceAnalyze_ref.csv b/regressioncheck/CHE_DSMC/SurfaceOutput/SurfaceAnalyze_ref.csv new file mode 100644 index 000000000..1c64b83af --- /dev/null +++ b/regressioncheck/CHE_DSMC/SurfaceOutput/SurfaceAnalyze_ref.csv @@ -0,0 +1,22 @@ +001-TIME,002-Flux-Spec-001-BC_Xplus,003-TotalElectricCurrent-BC_Xplus +0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000 +0.9999999999999999E-010,0.0000000000000000E+000,0.0000000000000000E+000 +0.2000000000000000E-009,0.0000000000000000E+000,0.0000000000000000E+000 +0.3000000000000000E-009,0.0000000000000000E+000,0.0000000000000000E+000 +0.3999999999999999E-009,0.0000000000000000E+000,0.0000000000000000E+000 +0.4999999999999999E-009,0.0000000000000000E+000,0.0000000000000000E+000 +0.6000000000000001E-009,0.0000000000000000E+000,0.0000000000000000E+000 +0.7000000000000003E-009,0.0000000000000000E+000,0.0000000000000000E+000 +0.8000000000000004E-009,0.0000000000000000E+000,0.0000000000000000E+000 +0.9000000000000006E-009,0.0000000000000000E+000,0.0000000000000000E+000 +0.1000000000000000E-008,0.8700000000000048E+013,-.1393893581100008E-005 +0.1100000000000000E-008,0.1239600000000004E+016,-.1986058026588007E-003 +0.1199999999999999E-008,0.1248500000000004E+016,-.2000317397705007E-003 +0.1299999999999999E-008,0.1247500000000004E+016,-.1998715221175007E-003 +0.1399999999999999E-008,0.1248100000000004E+016,-.1999676527093007E-003 +0.1499999999999998E-008,0.1249800000000004E+016,-.2002400227194007E-003 +0.1599999999999998E-008,0.1247100000000004E+016,-.1998074350563007E-003 +0.1699999999999998E-008,0.1248800000000004E+016,-.2000798050664007E-003 +0.1799999999999997E-008,0.1249600000000004E+016,-.2002079791888007E-003 +0.1899999999999997E-008,0.1245700000000002E+016,-.1995831303421003E-003 +0.2000000000000000E-008,0.1248799999999963E+016,-.2000798050663941E-003 diff --git a/regressioncheck/CHE_DSMC/SurfaceOutput/analyze.ini b/regressioncheck/CHE_DSMC/SurfaceOutput/analyze.ini new file mode 100644 index 000000000..eb171f8d9 --- /dev/null +++ b/regressioncheck/CHE_DSMC/SurfaceOutput/analyze.ini @@ -0,0 +1,13 @@ +! compare the last line of PartAnalyze.csv with a reference file +compare_data_file_name = PartAnalyze.csv,SurfaceAnalyze.csv +compare_data_file_reference = PartAnalyze_ref.csv,SurfaceAnalyze_ref.csv +compare_data_file_tolerance = 1e-3 +compare_data_file_tolerance_type = relative +compare_data_file_one_diff_per_run=F + +! Compare cell-local values +h5diff_file = SurfFlux_Tria_EmissionCurrent_DSMCSurfState_000.00000000200.h5 +h5diff_reference_file = SurfFlux_Tria_EmissionCurrent_DSMCSurfState_000.00000000200_ref.h5 +h5diff_data_set = SurfaceData +h5diff_tolerance_value = 1E20 +h5diff_tolerance_type = absolute \ No newline at end of file diff --git a/regressioncheck/CHE_DSMC/SurfaceOutput/command_line.ini b/regressioncheck/CHE_DSMC/SurfaceOutput/command_line.ini new file mode 100644 index 000000000..6c65a0613 --- /dev/null +++ b/regressioncheck/CHE_DSMC/SurfaceOutput/command_line.ini @@ -0,0 +1 @@ +MPI=1,4 \ No newline at end of file diff --git a/regressioncheck/CHE_DSMC/SurfaceOutput/externals.ini b/regressioncheck/CHE_DSMC/SurfaceOutput/externals.ini new file mode 100644 index 000000000..0bdc5a5c4 --- /dev/null +++ b/regressioncheck/CHE_DSMC/SurfaceOutput/externals.ini @@ -0,0 +1,6 @@ +! --- Externals Tool Reggie +MPI = 1 +externalbinary = ./hopr/build/bin/hopr +externaldirectory = hopr.ini +externalruntime = pre +cmd_suffix = \ No newline at end of file diff --git a/regressioncheck/CHE_DSMC/SurfaceOutput/hopr.ini b/regressioncheck/CHE_DSMC/SurfaceOutput/hopr.ini new file mode 100644 index 000000000..91992c93b --- /dev/null +++ b/regressioncheck/CHE_DSMC/SurfaceOutput/hopr.ini @@ -0,0 +1,42 @@ +ProjectName = channel +Debugvisu = T +DebugVisuLevel=1 +NVisu =1 +Mode =1 + +DEFVAR = (REAL): minus_x = 0.0 +DEFVAR = (REAL): plus_x = 5.0 + +DEFVAR = (REAL): minus_y = 0.0 +DEFVAR = (REAL): plus_y = 0.1 + +DEFVAR = (REAL): minus_z = 0.0 +DEFVAR = (REAL): plus_z = 0.1 + +Corner =(/minus_x,minus_y,minus_z ,, plus_x,minus_y,minus_z ,, plus_x,plus_y,minus_z ,, minus_x,plus_y,minus_z ,, minus_x,minus_y,plus_z ,, plus_x,minus_y,plus_z ,, plus_x,plus_y,plus_z ,, minus_x,plus_y,plus_z /) +nElems =(/50,1,1/) +elemtype =108 + +BCIndex =(/6 ,4 ,1 ,3 ,2 ,5/) +! =(/z-,y-,x+,y+,x-,z+/) +nZones = 1 + +VV = (/0. , plus_y , 0./) ! Verschiebungsvektor 2 (y-Richtung) +VV = (/0. , 0. , plus_z/) ! Verschiebungsvektor 3 (z-Richtung) + +BoundaryName=BC_Xplus +BoundaryType=(/3,0,0,0/) +BoundaryName=BC_Xminus +BoundaryType=(/3,0,0,0/) +BoundaryName=BC_Yplus +BoundaryType=(/1,0,0,-1/) +BoundaryName=BC_Yminus +BoundaryType=(/1,0,0,1/) +BoundaryName=BC_Zplus +BoundaryType=(/1,0,0,-2/) +BoundaryName=BC_Zminus +BoundaryType=(/1,0,0,2/) + +postscalemesh=true +meshscale=1e-3 +jacobiantolerance=1e-20 diff --git a/regressioncheck/CHE_DSMC/SurfaceOutput/parameter.ini b/regressioncheck/CHE_DSMC/SurfaceOutput/parameter.ini new file mode 100644 index 000000000..9551d588a --- /dev/null +++ b/regressioncheck/CHE_DSMC/SurfaceOutput/parameter.ini @@ -0,0 +1,103 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 0 +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 ! Polynomial degree +NAnalyze = 1 ! Number of analyze points +NVisu = 1 +VisuParticles = T +TimeStampLength = 15 +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = channel_mesh.h5 +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +TrackingMethod = triatracking +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = SurfFlux_Tria_EmissionCurrent +CalcSurfFluxInfo = T +CalcNumDens = T +CalcPartBalanace = T +! =============================================================================== ! +! Load Balance +! =============================================================================== ! +DoLoadBalance = T +Load-DeviationThreshold = 1e-2 +LoadBalanceMaxSteps = 10 +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +tend = 2.0E-9 +Analyze_dt = 1.0E-9 +! =============================================================================== ! +! PARTICLE BOUNDARY +! =============================================================================== ! +Part-nBounds=6 +Part-Boundary1-SourceName=BC_Xplus +Part-Boundary1-Condition=reflective +Part-Boundary1-NbrOfSpeciesSwaps = 1 +Part-Boundary1-SpeciesSwaps1 = (/1,0/) +Part-Boundary2-SourceName=BC_Xminus +Part-Boundary2-Condition=reflective +Part-Boundary3-SourceName=BC_Yplus +Part-Boundary3-Condition=symmetric +Part-Boundary4-SourceName=BC_Yminus +Part-Boundary4-Condition=symmetric +Part-Boundary5-SourceName=BC_Zplus +Part-Boundary5-Condition=symmetric +Part-Boundary6-SourceName=BC_Zminus +Part-Boundary6-Condition=symmetric +Part-FIBGMdeltas=(/1e-4,1e-4,1e-4/) + +CalcBoundaryParticleOutput = T +BPO-NPartBoundaries = 1 +BPO-PartBoundaries = (/1/) +BPO-NSpecies = 1 +BPO-Species = (/1/) +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-nSpecies = 1 +Part-Species$-MacroParticleFactor = 1E1 + +Part-AnalyzeStep = 5 +Surface-AnalyzeStep = 5 +IterDisplayStep = 5 +ManualTimeStep = 2.0000E-11 + +! Volume-average +Part-WriteMacroValues = T +Part-IterationForMacroVal = 50 + +Particles-DSMC-CalcSurfaceVal=T +CalcSurfaceImpact = T +! =============================================================================== ! +! Species1 - electron +! =============================================================================== ! +Part-Species1-MassIC = 9.11E-31 +Part-Species1-ChargeIC = -1.60217653E-19 + +Part-Species1-nSurfaceFluxBCs=1 + +Part-Species1-Surfaceflux1-BC=2 +Part-Species1-Surfaceflux1-VeloIC = 5E6 +Part-Species1-Surfaceflux1-VeloVecIC = (/1,0,0/) +Part-Species1-Surfaceflux1-velocityDistribution = maxwell_lpn +Part-Species1-Surfaceflux1-MWTemperatureIC = 5. +Part-Species1-Surfaceflux1-EmissionCurrent = 2E-4 +! =============================================================================== ! +! DSMC +! =============================================================================== ! +Particles-HaloEpsVelo=1.0E+07 +UseDSMC=true +Particles-DSMC-CollisMode = 0 +Part-NumberOfRandomSeeds=2 +Particles-RandomSeed1=1 +Particles-RandomSeed2=2 +Particles-DSMC-CalcQualityFactors = F \ No newline at end of file diff --git a/regressioncheck/CHE_DSMC/SurfaceOutput/readme.md b/regressioncheck/CHE_DSMC/SurfaceOutput/readme.md new file mode 100644 index 000000000..b2012978a --- /dev/null +++ b/regressioncheck/CHE_DSMC/SurfaceOutput/readme.md @@ -0,0 +1,5 @@ +# Flow through channel: Testing of surface output +* Constant inflow with a fixed emission current (2E-4A) +* Output in ParticleAnalyze.csv of emission current through surface flux should correspond to input value +* Output in SurfaceAnalyze.csv of current exiting the domain should be equal to the inflow +* Output in DSMCSurfState (CalcSurfaceImpact = T): absolute comparison of ImpactFlux \ No newline at end of file diff --git a/regressioncheck/CHE_DSMC/cube/parameter.ini b/regressioncheck/CHE_DSMC/cube/parameter.ini index 1208cf298..e537040ca 100644 --- a/regressioncheck/CHE_DSMC/cube/parameter.ini +++ b/regressioncheck/CHE_DSMC/cube/parameter.ini @@ -144,9 +144,6 @@ Part-Species14-MacroParticleFactor=1E7 ! DSMC ! =============================================================================== ! UseDSMC=true -Particles-DSMCReservoirSim=false -!Particles-DSMCReservoirSimRate=true -!Particles-DSMCReservoirStatistic=true Particles-DSMC-CollisMode=2,3 !(1:elast coll, 2: elast + rela, 3:chem) Part-NumberOfRandomSeeds=2 Particles-RandomSeed1=1 diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/PartAnalyze_ref_Npart1000.csv b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/PartAnalyze_ref_Npart1000.csv new file mode 100644 index 000000000..dbc9553d0 --- /dev/null +++ b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/PartAnalyze_ref_Npart1000.csv @@ -0,0 +1,3 @@ +001-TIME,002-nPart-Spec-001,003-nPart-Spec-002,004-nPart-Spec-003 +0.0000000000000000E+000,0.0000000000000000E+000,0.3200000000000000E+006,0.3200000000000000E+006 +0.1000000000000000E-009,0.0000000000000000E+000,0.3200040000000000E+006,0.3200040000000000E+006 diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/PartAnalyze_ref_Npart500.csv b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/PartAnalyze_ref_Npart500.csv new file mode 100644 index 000000000..6d0966c36 --- /dev/null +++ b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/PartAnalyze_ref_Npart500.csv @@ -0,0 +1,3 @@ +001-TIME,002-nPart-Spec-001,003-nPart-Spec-002,004-nPart-Spec-003 +0.0000000000000000E+000,0.0000000000000000E+000,0.1600000000000000E+006,0.1600000000000000E+006 +0.1000000000000000E-009,0.0000000000000000E+000,0.1600010000000000E+006,0.1600010000000000E+006 diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/analyze.ini b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/analyze.ini new file mode 100644 index 000000000..3ca3abe43 --- /dev/null +++ b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/analyze.ini @@ -0,0 +1,11 @@ +! absolute comparison of number density (2E17 corresponds to 0.2% deviation to target density 1E20) +h5diff_file = vMPF_CellLocal_DSMCState_000.0000000001.h5 +h5diff_reference_file = vMPF_CellLocal_DSMCState_000.0000000001_ref.h5 +h5diff_data_set = ElemData +h5diff_tolerance_value = 2E17 +h5diff_tolerance_type = absolute + +compare_data_file_name = PartAnalyze.csv, PartAnalyze.csv +compare_data_file_reference = PartAnalyze_ref_Npart500.csv, PartAnalyze_ref_Npart1000.csv +compare_data_file_tolerance = 1e-4 +compare_data_file_tolerance_type = relative diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/command_line.ini b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/command_line.ini new file mode 100644 index 000000000..c2fd94b17 --- /dev/null +++ b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/command_line.ini @@ -0,0 +1 @@ +MPI = 6 \ No newline at end of file diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/externals.ini b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/externals.ini new file mode 100644 index 000000000..5d54a1591 --- /dev/null +++ b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/externals.ini @@ -0,0 +1,8 @@ +! --- Externals Tool Reggie +MPI = 1 +externalbinary = ./hopr/build/bin/hopr +externaldirectory = hopr_noncomform.ini +externalruntime = pre +cmd_suffix = + +nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/hopr_noncomform.ini b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/hopr_noncomform.ini new file mode 100644 index 000000000..26ce9bdc0 --- /dev/null +++ b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/hopr_noncomform.ini @@ -0,0 +1,50 @@ +DEFVAR=(INT): i01 = 4 ! no. elems in left and right block +DEFVAR=(INT): i02 = 8 ! no. elems in upper block + +DEFVAR=(INT): ir1 = 4 ! no. elems in r for first ring +DEFVAR=(REAL): r01 = 3.5 ! middle square dim +DEFVAR=(REAL): r02 = 7.0 ! middle square dim + +DEFVAR=(INT): iz1 = 4 ! +DEFVAR=(REAL): lz1 = 1 ! length of domain in z + +!================================================================================================================================= ! +! OUTPUT +!================================================================================================================================= ! +ProjectName = cylinder_nonconform +Debugvisu = T ! Visualize mesh and boundary conditions (tecplot ascii) +checkElemJacobians = T + +!================================================================================================================================= ! +! MESH +!================================================================================================================================= ! +Mode = 1 ! Mode for Cartesian boxes +nZones = 2 ! number of boxes +useCurveds = F + +! --------------------------------------------------------------- +! Big segment +! --------------------------------------------------------------- +!right-lower (x+) +Corner =(/r01 , 0. , -lz1 ,, r02 , 0. , -lz1 ,, r02 , r02 , -lz1 ,, r01 , r01 , -lz1 ,, r01 , 0. , lz1 ,, r02 , 0. , lz1 ,, r02 , r02 , lz1 ,, r01 , r01 , lz1 /) +nElems =(/ir1,i01,iz1/) ! number of elements in each direction +BCIndex =(/1 , 1 , 1 , 0 , 1 , 1/) ! Indices of Boundary Conditions for six Boundary Faces (z- , y- , x+ , y+ , x- , z+) + +! =(/z- , y- , x+ , y+ , x- , z+/) ! Indices of Boundary Conditions +elemtype =108 ! element type (108: Hexahedral) + +!right-upper (y+) +Corner =(/0. , r01 , -lz1 ,, r01 , r01 , -lz1 ,, r02 , r02 , -lz1 ,, 0. , r02 , -lz1 ,, 0. , r01 , lz1 ,, r01 , r01 , lz1 ,, r02 , r02 , lz1 ,, 0. , r02 , lz1 /) +nElems =(/i02,i02,iz1/) ! number of elements in each direction +BCIndex =(/1 , 1 , 0 , 1 , 1 , 1/) ! Indices of Boundary Conditions for six Boundary Faces (z- , y- , x+ , y+ , x- , z+) +! =(/z- , y- , x+ , y+ , x- , z+/) ! Indices of Boundary Conditions +elemtype =108 ! element type (108: Hexahedral) + +!================================================================================================================================= ! +! BOUNDARY CONDITIONS +!================================================================================================================================= ! + +BoundaryName=BC +BoundaryType=(/4,0,0,0/) + +meshscale=1e-3 \ No newline at end of file diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/parameter.ini b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/parameter.ini new file mode 100644 index 000000000..c1c52b6a7 --- /dev/null +++ b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/parameter.ini @@ -0,0 +1,113 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 0 +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 ! Polynomial degree +NAnalyze = 1 ! Number of analyze points +NVisu = 1 +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = cylinder_nonconform_mesh.h5 +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +TrackingMethod = triatracking +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = vMPF_CellLocal +IterDisplayStep = 10 +Part-AnalyzeStep = 10 +CalcNumSpec = TRUE +TimeStampLength = 14 +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +tend = 1.0E-10 +Analyze_dt = 1.0E-10 +ManualTimeStep = 1.0E-10 +CFLscale = 0.2 ! Scaling of theoretical CFL number +! Load balancing +DoLoadBalance = T +PartWeightLoadBalance = T +Load-DeviationThreshold = 0.01 +LoadBalanceMaxSteps = 2 +UseH5IOLoadBalance = T +! =============================================================================== ! +! BOUNDARIES +! =============================================================================== ! +Part-nBounds=1 +Part-Boundary1-SourceName=BC +Part-Boundary1-Condition=reflective +Part-FIBGMdeltas=(/1e-3,1e-3,1e-3/) +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-nSpecies=2 +Part-Species$-MacroParticleFactor=1E8 + +Part-vMPF = T +Part-Species2-vMPFSplitThreshold = 500,1000 +! =============================================================================== ! +! Species1 - O2 +! =============================================================================== ! +Part-Species1-MassIC=5.31352E-26 + +Part-Species1-nInits=1 +Part-Species1-Init1-SpaceIC=background +Part-Species1-Init1-velocityDistribution=maxwell_lpn +Part-Species1-Init1-PartDensity=1E+20 +Part-Species1-Init1-VeloIC=0 +Part-Species1-Init1-VeloVecIC=(/1.,0.,0./) +Part-Species1-Init1-MWTemperatureIC=1 +Part-Species1-Init1-TempVib=1 +Part-Species1-Init1-TempRot=1 +! =============================================================================== ! +! Species2 - O2 +! =============================================================================== ! +Part-Species2-MassIC=5.31352E-26 + +Part-Species2-nInits=1 +Part-Species2-Init1-SpaceIC=cell_local +Part-Species2-Init1-velocityDistribution=maxwell_lpn +Part-Species2-Init1-PartDensity=1E+20 +Part-Species2-Init1-VeloIC=0 +Part-Species2-Init1-VeloVecIC=(/1.,0.,0./) +Part-Species2-Init1-MWTemperatureIC=1 +Part-Species2-Init1-TempVib=1 +Part-Species2-Init1-TempRot=1 +! =============================================================================== ! +! DSMC +! =============================================================================== ! +Particles-HaloEpsVelo=2.0E+03 +Particles-NumberForDSMCOutputs=1 +Part-TimeFracForSampling=1 +Particles-DSMC-CalcSurfaceVal=true +UseDSMC=true +Particles-DSMC-CollisMode=2 +Part-NumberOfRandomSeeds=2 +Particles-RandomSeed1=2 +Particles-RandomSeed2=1 +! =============================================================================== ! +! Species1, O2 +! =============================================================================== ! +Part-Species1-InteractionID = 2 +Part-Species1-Tref = 273 +Part-Species1-dref = 4.07E-10 +Part-Species1-omega=0.27 +Part-Species1-CharaTempRot=2.1 +Part-Species1-CharaTempVib=2272.18 +Part-Species1-Ediss_eV=5.17 +! =============================================================================== ! +! Species2, O2 +! =============================================================================== ! +Part-Species2-InteractionID = 2 +Part-Species2-Tref = 273 +Part-Species2-dref = 4.07E-10 +Part-Species2-omega=0.27 +Part-Species2-CharaTempRot=2.1 +Part-Species2-CharaTempVib=2272.18 +Part-Species2-Ediss_eV=5.17 \ No newline at end of file diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/readme.md b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/readme.md new file mode 100644 index 000000000..294f65ff4 --- /dev/null +++ b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/readme.md @@ -0,0 +1,6 @@ +# Cell-local insertion with variable MPF +* Initial insertion with cell_local in the whole domain on a non-conform mesh with different cell volumes +* Utilization of vMPF and a SplitThreshold to insert 500/1000 particles per cell at a constant number density +* Comparison of the number density after one iteration, reference file was generated with 10000 particles per cell +* Without vMPF, less particles are inserted and the number density fluctuates stronger, failing the comparison +* Additionally, the total particle number is compared which should correspond to a multiple between number of cells (320) and the split threshold \ No newline at end of file diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/vMPF_CellLocal_DSMCState_000.0000000001_ref.h5 b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/vMPF_CellLocal_DSMCState_000.0000000001_ref.h5 new file mode 100644 index 000000000..bd1522a4b Binary files /dev/null and b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion/vMPF_CellLocal_DSMCState_000.0000000001_ref.h5 differ diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/PartAnalyze_ref_Npart1000.csv b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/PartAnalyze_ref_Npart1000.csv new file mode 100644 index 000000000..f2c829f35 --- /dev/null +++ b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/PartAnalyze_ref_Npart1000.csv @@ -0,0 +1,3 @@ +001-TIME,002-nPart-Spec-001,003-nPart-Spec-002,004-nPart-Spec-003 +0.0000000000000000E+000,0.0000000000000000E+000,0.4800000000000000E+005,0.4800000000000000E+005 +0.2000000000000000E-011,0.0000000000000000E+000,0.4800000000000000E+005,0.4800000000000000E+005 diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/PartAnalyze_ref_Npart500.csv b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/PartAnalyze_ref_Npart500.csv new file mode 100644 index 000000000..a46dfabdf --- /dev/null +++ b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/PartAnalyze_ref_Npart500.csv @@ -0,0 +1,3 @@ +001-TIME,002-nPart-Spec-001,003-nPart-Spec-002,004-nPart-Spec-003 +0.0000000000000000E+000,0.0000000000000000E+000,0.2400000000000000E+005,0.2400000000000000E+005 +0.2000000000000000E-011,0.0000000000000000E+000,0.2400000000000000E+005,0.2400000000000000E+005 diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/analyze.ini b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/analyze.ini new file mode 100644 index 000000000..b5381a194 --- /dev/null +++ b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/analyze.ini @@ -0,0 +1,11 @@ +! absolute comparison of number density (2E17 corresponds to 0.2% deviation to target density 1E20) +h5diff_file = vMPF_CellLocal_DSMCState_000.000000000002.h5 +h5diff_reference_file = vMPF_CellLocal_DSMCState_000.000000000002_ref.h5 +h5diff_data_set = ElemData +h5diff_tolerance_value = 2E17 +h5diff_tolerance_type = absolute + +compare_data_file_name = PartAnalyze.csv, PartAnalyze.csv +compare_data_file_reference = PartAnalyze_ref_Npart500.csv, PartAnalyze_ref_Npart1000.csv +compare_data_file_tolerance = 1e-3 +compare_data_file_tolerance_type = relative diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/command_line.ini b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/command_line.ini new file mode 100644 index 000000000..c2fd94b17 --- /dev/null +++ b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/command_line.ini @@ -0,0 +1 @@ +MPI = 6 \ No newline at end of file diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/externals.ini b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/externals.ini new file mode 100644 index 000000000..5d54a1591 --- /dev/null +++ b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/externals.ini @@ -0,0 +1,8 @@ +! --- Externals Tool Reggie +MPI = 1 +externalbinary = ./hopr/build/bin/hopr +externaldirectory = hopr_noncomform.ini +externalruntime = pre +cmd_suffix = + +nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/hopr_noncomform.ini b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/hopr_noncomform.ini new file mode 100644 index 000000000..26ce9bdc0 --- /dev/null +++ b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/hopr_noncomform.ini @@ -0,0 +1,50 @@ +DEFVAR=(INT): i01 = 4 ! no. elems in left and right block +DEFVAR=(INT): i02 = 8 ! no. elems in upper block + +DEFVAR=(INT): ir1 = 4 ! no. elems in r for first ring +DEFVAR=(REAL): r01 = 3.5 ! middle square dim +DEFVAR=(REAL): r02 = 7.0 ! middle square dim + +DEFVAR=(INT): iz1 = 4 ! +DEFVAR=(REAL): lz1 = 1 ! length of domain in z + +!================================================================================================================================= ! +! OUTPUT +!================================================================================================================================= ! +ProjectName = cylinder_nonconform +Debugvisu = T ! Visualize mesh and boundary conditions (tecplot ascii) +checkElemJacobians = T + +!================================================================================================================================= ! +! MESH +!================================================================================================================================= ! +Mode = 1 ! Mode for Cartesian boxes +nZones = 2 ! number of boxes +useCurveds = F + +! --------------------------------------------------------------- +! Big segment +! --------------------------------------------------------------- +!right-lower (x+) +Corner =(/r01 , 0. , -lz1 ,, r02 , 0. , -lz1 ,, r02 , r02 , -lz1 ,, r01 , r01 , -lz1 ,, r01 , 0. , lz1 ,, r02 , 0. , lz1 ,, r02 , r02 , lz1 ,, r01 , r01 , lz1 /) +nElems =(/ir1,i01,iz1/) ! number of elements in each direction +BCIndex =(/1 , 1 , 1 , 0 , 1 , 1/) ! Indices of Boundary Conditions for six Boundary Faces (z- , y- , x+ , y+ , x- , z+) + +! =(/z- , y- , x+ , y+ , x- , z+/) ! Indices of Boundary Conditions +elemtype =108 ! element type (108: Hexahedral) + +!right-upper (y+) +Corner =(/0. , r01 , -lz1 ,, r01 , r01 , -lz1 ,, r02 , r02 , -lz1 ,, 0. , r02 , -lz1 ,, 0. , r01 , lz1 ,, r01 , r01 , lz1 ,, r02 , r02 , lz1 ,, 0. , r02 , lz1 /) +nElems =(/i02,i02,iz1/) ! number of elements in each direction +BCIndex =(/1 , 1 , 0 , 1 , 1 , 1/) ! Indices of Boundary Conditions for six Boundary Faces (z- , y- , x+ , y+ , x- , z+) +! =(/z- , y- , x+ , y+ , x- , z+/) ! Indices of Boundary Conditions +elemtype =108 ! element type (108: Hexahedral) + +!================================================================================================================================= ! +! BOUNDARY CONDITIONS +!================================================================================================================================= ! + +BoundaryName=BC +BoundaryType=(/4,0,0,0/) + +meshscale=1e-3 \ No newline at end of file diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/parameter.ini b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/parameter.ini new file mode 100644 index 000000000..b5afbfb67 --- /dev/null +++ b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/parameter.ini @@ -0,0 +1,114 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 0 +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 ! Polynomial degree +NAnalyze = 1 ! Number of analyze points +NVisu = 1 +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = cylinder_nonconform_mesh.h5 +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +TrackingMethod = triatracking +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = vMPF_CellLocal +IterDisplayStep = 10 +Part-AnalyzeStep = 10 +CalcNumSpec = TRUE +TimeStampLength = 16 +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +tend = 2.0E-12 +Analyze_dt = 1.0E-12 +ManualTimeStep = 1.0E-12 +CFLscale = 0.2 ! Scaling of theoretical CFL number +! Load balancing +DoLoadBalance = T +PartWeightLoadBalance = T +Load-DeviationThreshold = 1E-9 +LoadBalanceMaxSteps = 1 +! =============================================================================== ! +! BOUNDARIES +! =============================================================================== ! +Part-nBounds=1 +Part-Boundary1-SourceName=BC +Part-Boundary1-Condition=reflective +Part-FIBGMdeltas=(/1e-3,1e-3,1e-3/) +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-nSpecies=2 +Part-Species$-MacroParticleFactor=1E8 + +Part-vMPF = T +Part-Species2-vMPFSplitThreshold = 500,1000 +! =============================================================================== ! +! Species1 - O2 +! =============================================================================== ! +Part-Species1-MassIC=5.31352E-26 + +Part-Species1-nInits=1 +Part-Species1-Init1-SpaceIC=background +Part-Species1-Init1-velocityDistribution=maxwell_lpn +Part-Species1-Init1-PartDensity=1E+12 +Part-Species1-Init1-VeloIC=0 +Part-Species1-Init1-VeloVecIC=(/1.,0.,0./) +Part-Species1-Init1-MWTemperatureIC=0.1 +Part-Species1-Init1-TempVib=0.1 +Part-Species1-Init1-TempRot=0.1 +! =============================================================================== ! +! Species2 - O2 +! =============================================================================== ! +Part-Species2-MassIC=5.31352E-26 + +Part-Species2-nInits=1 +Part-Species2-Init1-SpaceIC=cell_local +Part-Species2-Init1-velocityDistribution=maxwell_lpn +Part-Species2-Init1-MinimalLocation = (/ 0.0035, 0.0035, -1. /) +Part-Species2-Init1-MaximalLocation = (/ 0.007, 999., 0. /) +Part-Species2-Init1-PartDensity=1E+20 +Part-Species2-Init1-VeloIC=0 +Part-Species2-Init1-VeloVecIC=(/1.,0.,0./) +Part-Species2-Init1-MWTemperatureIC=0.1 +Part-Species2-Init1-TempVib=0.1 +Part-Species2-Init1-TempRot=0.1 +! =============================================================================== ! +! DSMC +! =============================================================================== ! +Particles-HaloEpsVelo=2.0E+03 +Particles-NumberForDSMCOutputs=1 +Part-TimeFracForSampling=0.5 +Particles-DSMC-CalcSurfaceVal=true +UseDSMC=true +Particles-DSMC-CollisMode=2 +Part-NumberOfRandomSeeds=2 +Particles-RandomSeed1=1 +Particles-RandomSeed2=2 +! =============================================================================== ! +! Species1, O2 +! =============================================================================== ! +Part-Species1-InteractionID = 2 +Part-Species1-Tref = 273 +Part-Species1-dref = 4.07E-10 +Part-Species1-omega=0.27 +Part-Species1-CharaTempRot=2.1 +Part-Species1-CharaTempVib=2272.18 +Part-Species1-Ediss_eV=5.17 +! =============================================================================== ! +! Species2, O2 +! =============================================================================== ! +Part-Species2-InteractionID = 2 +Part-Species2-Tref = 273 +Part-Species2-dref = 4.07E-10 +Part-Species2-omega=0.27 +Part-Species2-CharaTempRot=2.1 +Part-Species2-CharaTempVib=2272.18 +Part-Species2-Ediss_eV=5.17 \ No newline at end of file diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/readme.md b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/readme.md new file mode 100644 index 000000000..bb1e30f54 --- /dev/null +++ b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/readme.md @@ -0,0 +1,7 @@ +# Cell-local insertion with variable MPF +* Initial insertion with cell_local in a limited domain on a non-conform mesh with different cell volumes +* Utilization of vMPF and a SplitThreshold to insert 500/1000 particles per cell at a constant number density +* Comparison of the number density after one iteration, reference file was generated with 10000 particles per cell +* Without vMPF, less particles are inserted and the number density fluctuates stronger, failing the comparison +* Additionally, the total particle number is compared which should correspond to a multiple between number of cells + * Within the Minimal/MaximalLocation, there are 48 cells \ No newline at end of file diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/vMPF_CellLocal_DSMCState_000.000000000002_ref.h5 b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/vMPF_CellLocal_DSMCState_000.000000000002_ref.h5 new file mode 100644 index 000000000..1eeda22c0 Binary files /dev/null and b/regressioncheck/CHE_DSMC/vMPF_BGG_CellLocalInsertion_LimitLocation/vMPF_CellLocal_DSMCState_000.000000000002_ref.h5 differ diff --git a/regressioncheck/CHE_DSMC/vMPF_BGG_MultiSpec_Merge_TraceSpec/parameter.ini b/regressioncheck/CHE_DSMC/vMPF_BGG_MultiSpec_Merge_TraceSpec/parameter.ini index 44328e5e4..11b01d90f 100644 --- a/regressioncheck/CHE_DSMC/vMPF_BGG_MultiSpec_Merge_TraceSpec/parameter.ini +++ b/regressioncheck/CHE_DSMC/vMPF_BGG_MultiSpec_Merge_TraceSpec/parameter.ini @@ -47,9 +47,6 @@ Part-FIBGMdeltas=(/4.64E-6,4.64E-6,4.64E-6/) ! =============================================================================== ! UseDSMC = T Particles-DSMC-CollisMode = 2 -Particles-DSMCReservoirSim = T -Particles-DSMCReservoirSimRate = T -Particles-DSMCReservoirStatistic = T Part-NumberOfRandomSeeds=2 Particles-RandomSeed1=1 Particles-RandomSeed2=2 diff --git a/regressioncheck/CHE_FPFlow/RELAX_CH4/parameter.ini b/regressioncheck/CHE_FPFlow/RELAX_CH4/parameter.ini index 100076b68..57c244db3 100644 --- a/regressioncheck/CHE_FPFlow/RELAX_CH4/parameter.ini +++ b/regressioncheck/CHE_FPFlow/RELAX_CH4/parameter.ini @@ -74,7 +74,6 @@ Particles-DSMC-VibRelaxProb=0.05 ! DSMC ! =============================================================================== ! UseDSMC=T -Particles-DSMCReservoirSim=T Particles-DSMC-CalcQualityFactors=F Particles-DSMC-CollisMode=2 !(1:elast coll, 2: elast + rela, 3:chem) Part-NumberOfRandomSeeds =2 diff --git a/regressioncheck/CHE_PIC_maxwell_RK4/IMD_coupling/parameter.ini b/regressioncheck/CHE_PIC_maxwell_RK4/IMD_coupling/parameter.ini index 0901591de..3a329ec81 100644 --- a/regressioncheck/CHE_PIC_maxwell_RK4/IMD_coupling/parameter.ini +++ b/regressioncheck/CHE_PIC_maxwell_RK4/IMD_coupling/parameter.ini @@ -162,7 +162,6 @@ Part-Species5-IsIMDSpecies = T ! DSMC ! =============================================================================== ! UseDSMC=false -Particles-DSMCReservoirSim=false Particles-NumberForDSMCOutputs=0 Part-TimeFracForSampling=0.0 Particles-DSMC-CollisMode=3 !(1:elast coll, 2: elast + rela, 3:chem) diff --git a/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/PartAnalyze_ref.csv b/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/PartAnalyze_ref.csv index 90436bcef..faab753f3 100644 --- a/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/PartAnalyze_ref.csv +++ b/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/PartAnalyze_ref.csv @@ -1,12 +1,17 @@ 001-TIME,002-Current-Spec-001-SF-001 0.0000000000000000E+000,0.0000000000000000E+000 -0.1000000000000000E-011,0.1467593701480000E+001 -0.2000000000000000E-011,0.1467433483827000E+001 -0.3000000000000000E-011,0.1467433483827000E+001 -0.4000000000000000E-011,0.1467433483827000E+001 -0.5000000000000000E-011,0.1467593701480000E+001 -0.5999999999999999E-011,0.1467593701480000E+001 -0.6999999999999999E-011,0.1467433483827000E+001 -0.8000000000000000E-011,0.1467593701480000E+001 -0.9000000000000000E-011,0.1467433483827000E+001 -0.9999999999999999E-011,0.1467593701480000E+001 +0.2000000000000000E-010,0.1467513592653500E+001 +0.4000000000000000E-010,0.1467513592653500E+001 +0.6000000000000000E-010,0.1467513592653500E+001 +0.8000000000000000E-010,0.1467433483827000E+001 +0.1000000000000000E-009,0.1467513592653499E+001 +0.1200000000000000E-009,0.1467593701480000E+001 +0.1400000000000000E-009,0.1467433483827000E+001 +0.1600000000000000E-009,0.1467513592653500E+001 +0.1800000000000000E-009,0.1467593701480000E+001 +0.2000000000000000E-009,0.1467513592653501E+001 +0.2200000000000000E-009,0.1467433483827000E+001 +0.2400000000000000E-009,0.1467513592653500E+001 +0.2600000000000000E-009,0.1467513592653500E+001 +0.2800000000000000E-009,0.1467513592653500E+001 +0.3000000000000000E-009,0.1467513592653498E+001 diff --git a/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/SurfaceAnalyze_ref.csv b/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/SurfaceAnalyze_ref.csv new file mode 100644 index 000000000..8f0ace133 --- /dev/null +++ b/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/SurfaceAnalyze_ref.csv @@ -0,0 +1,17 @@ +001-TIME,002-Flux-Spec-001-BC_Xplus,003-TotalElectricCurrent-BC_Xplus +0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000 +0.2000000000000000E-010,0.0000000000000000E+000,0.0000000000000000E+000 +0.4000000000000000E-010,0.0000000000000000E+000,0.0000000000000000E+000 +0.6000000000000000E-010,0.0000000000000000E+000,0.0000000000000000E+000 +0.8000000000000000E-010,0.0000000000000000E+000,0.0000000000000000E+000 +0.1000000000000000E-009,0.0000000000000000E+000,0.0000000000000000E+000 +0.1200000000000000E-009,0.0000000000000000E+000,0.0000000000000000E+000 +0.1400000000000000E-009,0.0000000000000000E+000,0.0000000000000000E+000 +0.1600000000000000E-009,0.0000000000000000E+000,0.0000000000000000E+000 +0.1800000000000000E-009,0.0000000000000000E+000,0.0000000000000000E+000 +0.2000000000000000E-009,0.0000000000000000E+000,0.0000000000000000E+000 +0.2200000000000000E-009,0.0000000000000000E+000,0.0000000000000000E+000 +0.2400000000000000E-009,0.2500000000000002E+017,-.4005441325000004E-002 +0.2600000000000000E-009,0.6887500000000006E+019,-.1103499085037501E+001 +0.2800000000000000E-009,0.9169500000000008E+019,-.1469115769183501E+001 +0.3000000000000000E-009,0.9144999999999985E+019,-.1465190436684997E+001 diff --git a/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/analyze.ini b/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/analyze.ini index acbbd87ef..8595f4e3e 100644 --- a/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/analyze.ini +++ b/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/analyze.ini @@ -1,5 +1,12 @@ -! compare the last line of PartAnalyze.csv with a reference file -compare_data_file_name = PartAnalyze.csv -compare_data_file_reference = PartAnalyze_ref.csv -compare_data_file_tolerance = 5e-3 +! compare the current entering through the surface flux +compare_column_file = PartAnalyze.csv +compare_column_reference_file = PartAnalyze_ref.csv +compare_column_index = 1 +compare_column_tolerance_value = 0.02 +compare_column_tolerance_type = relative + +! compare the current leaving the domain +compare_data_file_name = SurfaceAnalyze.csv +compare_data_file_reference = SurfaceAnalyze_ref.csv +compare_data_file_tolerance = 0.02 compare_data_file_tolerance_type = relative diff --git a/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/channel_mesh.h5 b/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/channel_mesh.h5 index dc042beac..0edf3c726 100644 Binary files a/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/channel_mesh.h5 and b/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/channel_mesh.h5 differ diff --git a/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/command_line.ini b/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/command_line.ini index fb34fa7f6..22525099f 100644 --- a/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/command_line.ini +++ b/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/command_line.ini @@ -1 +1 @@ -MPI=1,2,4 +MPI=1,4,10 diff --git a/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/hopr.ini b/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/hopr.ini index abd8b9d3b..0ea6e6195 100644 --- a/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/hopr.ini +++ b/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/hopr.ini @@ -5,7 +5,7 @@ NVisu =1 Mode =1 DEFVAR = (REAL): minus_x = 0.0 -DEFVAR = (REAL): plus_x = 10.0 +DEFVAR = (REAL): plus_x = 5.0 DEFVAR = (REAL): minus_y = 0.0 DEFVAR = (REAL): plus_y = 1.0 @@ -14,7 +14,7 @@ DEFVAR = (REAL): minus_z = 0.0 DEFVAR = (REAL): plus_z = 1.0 Corner =(/minus_x,minus_y,minus_z ,, plus_x,minus_y,minus_z ,, plus_x,plus_y,minus_z ,, minus_x,plus_y,minus_z ,, minus_x,minus_y,plus_z ,, plus_x,minus_y,plus_z ,, plus_x,plus_y,plus_z ,, minus_x,plus_y,plus_z /) -nElems =(/10,2,2/) +nElems =(/5,2,2/) elemtype =108 BCIndex =(/6 ,4 ,1 ,3 ,2 ,5/) diff --git a/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/parameter.ini b/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/parameter.ini index d04cc4703..788960741 100644 --- a/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/parameter.ini +++ b/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/parameter.ini @@ -14,27 +14,34 @@ NAnalyze = 1 ! Number of analyze points MeshFile = channel_mesh.h5 useCurveds = F ! if boundaries have to be changed (else they are used from Mesh directly): -TrackingMethod = triatracking +TrackingMethod = triatracking +CalcMeshInfo = T +CalcHaloInfo = T + +Part-FIBGMdeltas=(/0.5E-01,0.1E-01,0.1E-01/) +Part-FactorFIBGM=(/5,2,2/) ! =============================================================================== ! ! OUTPUT / VISUALIZATION ! =============================================================================== ! ProjectName = SurfFlux_Tria_EmissionCurrent -IterDisplayStep = 10 +IterDisplayStep = 5 Part-AnalyzeStep = 1 +Surface-AnalyzeStep = 1 CalcSurfFluxInfo = T +!CalcPartBalance = T ! =============================================================================== ! ! CALCULATION ! =============================================================================== ! -tend = 1.0E-11 -Analyze_dt = 1.0E-11 -ManualTimeStep = 1.0000E-12 +tend = 3.0E-10 +Analyze_dt = 1.0E-10 +ManualTimeStep = 2.0000E-11 ! Load balance DoLoadBalance = T PartWeightLoadBalance = T ! Initial load balance -DoInitialAutoRestart = T -InitialAutoRestart-PartWeightLoadBalance = T -LoadBalanceMaxSteps = 1 +DoInitialAutoRestart = F +InitialAutoRestart-PartWeightLoadBalance = F +LoadBalanceMaxSteps = 5 Load-DeviationThreshold = 1E-9 ! =============================================================================== ! ! BOUNDARY CONDITIONS - FIELD SOLVER @@ -43,7 +50,7 @@ BoundaryName = BC_Xplus BoundaryType = (/4,0/) BoundaryName = BC_Xminus BoundaryType = (/5,1/) -RefState = (/-1E6 , 0 , 0/) +RefState = (/-5E5 , 0 , 0/) BoundaryName = BC_Yplus BoundaryType = (/10,0/) BoundaryName = BC_Yminus @@ -52,11 +59,14 @@ BoundaryName = BC_Zplus BoundaryType = (/10,0/) BoundaryName = BC_Zminus BoundaryType = (/10,0/) + +epsCG = 1e-3 ! =============================================================================== ! ! BOUNDARY CONDITIONS - PARTICLES ! =============================================================================== ! Part-maxParticleNumber=500000 Part-nSpecies=1 + Part-nBounds=6 Part-Boundary1-SourceName = BC_Xplus Part-Boundary1-Condition = reflective @@ -65,8 +75,8 @@ Part-Boundary1-SpeciesSwaps1 = (/1,0/) Part-Boundary2-SourceName = BC_Xminus Part-Boundary2-Condition = reflective - Part-Boundary2-WallTemp = 2700, 2635.24 + Part-Boundary3-SourceName = BC_Yplus Part-Boundary3-Condition = symmetric Part-Boundary4-SourceName = BC_Yminus @@ -75,7 +85,6 @@ Part-Boundary5-SourceName = BC_Zplus Part-Boundary5-Condition = symmetric Part-Boundary6-SourceName = BC_Zminus Part-Boundary6-Condition = symmetric -Part-FIBGMdeltas=(/1e-2,1e-2,1e-2/) CalcBoundaryParticleOutput = T BPO-NPartBoundaries = 1 ! Nbr of bounaries @@ -87,7 +96,7 @@ BPO-Species = (/1/) ! electrons ! =============================================================================== ! Part-Species1-MassIC = 9.11E-31 Part-Species1-ChargeIC = -1.60217653E-19 -Part-Species1-MacroParticleFactor = 1E4 +Part-Species1-MacroParticleFactor = 5E4 Part-Species1-nSurfaceFluxBCs=1 Part-Species1-Surfaceflux1-BC=2 @@ -105,7 +114,8 @@ nocrosscombination:Part-Boundary2-WallTemp, Part-Species1-Surfaceflux1-Thermioni ! =============================================================================== ! ! DSMC ! =============================================================================== ! -Particles-HaloEpsVelo=2.0E+07 +Particles-HaloEpsVelo=2.0E+06 Part-NumberOfRandomSeeds=2 Particles-RandomSeed1=1 Particles-RandomSeed2=2 +NVisu=1 diff --git a/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/readme.md b/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/readme.md index d08ab3bcf..9c06b4a08 100644 --- a/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/readme.md +++ b/regressioncheck/CHE_poisson/SurfFlux_ThermionicEmission_Schottky/readme.md @@ -4,3 +4,4 @@ * Comparing the calculated current to the expected value of the Richardson Dushman equation for Tungsten * Input: W = 4.54 eV, A = 60 A/(cm^2 K^2), T_w = 2700 K (without Schottky), T_w = 2635.24 K * Output: j = 1.47 A / cm^2 -> I = 1.4675 A (A = 1 cm^2) + * In the case with the Schottky effect, the current reduces slightly over time as the electrons in the domain reduce the potential difference diff --git a/regressioncheck/CHE_poisson_periodic/builds.ini b/regressioncheck/CHE_poisson_periodic/builds.ini new file mode 100644 index 000000000..1e0f330ab --- /dev/null +++ b/regressioncheck/CHE_poisson_periodic/builds.ini @@ -0,0 +1,16 @@ +! relative binary path in build directory +binary=./bin/piclas + +! fixed compiler flags +CMAKE_BUILD_TYPE = DEBUG +LIBS_BUILD_HDF5 = OFF +PICLAS_POLYNOMIAL_DEGREE = N +PICLAS_EQNSYSNAME = poisson +PICLAS_PARTICLES = OFF +PICLAS_TIMEDISCMETHOD = RK3 +PICLAS_PETSC = OFF,ON +LIBS_USE_MPI = ON +PICLAS_NODETYPE = GAUSS +PICLAS_CODE_ANALYZE = ON +PICLAS_DEBUG_MEMORY = ON +PICLAS_MEASURE_MPI_WAIT = ON \ No newline at end of file diff --git a/regressioncheck/CHE_poisson_periodic/poisson/analyze.ini b/regressioncheck/CHE_poisson_periodic/poisson/analyze.ini new file mode 100644 index 000000000..a10791ae3 --- /dev/null +++ b/regressioncheck/CHE_poisson_periodic/poisson/analyze.ini @@ -0,0 +1,6 @@ +h5diff_file = periodic_test_State_001.0.h5 +h5diff_reference_file = periodic_test_State_ref.h5 +h5diff_data_set = DG_Solution +h5diff_tolerance_value = 1.e-8 +h5diff_tolerance_type = absolute +h5diff_max_differences = 4096 \ No newline at end of file diff --git a/regressioncheck/CHE_poisson_periodic/poisson/command_line.ini b/regressioncheck/CHE_poisson_periodic/poisson/command_line.ini new file mode 100644 index 000000000..aa194a247 --- /dev/null +++ b/regressioncheck/CHE_poisson_periodic/poisson/command_line.ini @@ -0,0 +1 @@ +MPI = 1,2,3,6 diff --git a/regressioncheck/CHE_poisson_periodic/poisson/externals.ini b/regressioncheck/CHE_poisson_periodic/poisson/externals.ini new file mode 100644 index 000000000..460aff1c7 --- /dev/null +++ b/regressioncheck/CHE_poisson_periodic/poisson/externals.ini @@ -0,0 +1,6 @@ +MPI = 1 +externalbinary = ./hopr/build/bin/hopr , ./bin/piclas2vtk +externaldirectory = hopr.ini , parameter.ini +externalruntime = pre , post +cmd_suffix = , periodic_test_State_001.0.h5 +nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix \ No newline at end of file diff --git a/regressioncheck/CHE_poisson_periodic/poisson/hopr.ini b/regressioncheck/CHE_poisson_periodic/poisson/hopr.ini new file mode 100644 index 000000000..88d0666b6 --- /dev/null +++ b/regressioncheck/CHE_poisson_periodic/poisson/hopr.ini @@ -0,0 +1,39 @@ +DEFVAR=(INT): ni = 4 +DEFVAR=(REAL): li = 6.283185306 + +!=============================================================================== ! +! OUTPUT +!=============================================================================== ! +ProjectName = periodic_box ! name of the project (used for filenames) +Debugvisu = T ! Write debug mesh to tecplot file +Logging = F ! Write log files + +!=============================================================================== ! +! MESH +!=============================================================================== ! +Mode = 1 ! 1 Cartesian 2 gambit file 3 CGNS +nZones = 1 ! number of zones +Corner = (/0.,0.,0.,,li,0.,0.,,li,li,0.,,0.,li,0. ,,0.,0.,li,,li,0.,li,,li,li,li,,0.,li,li/) +nElems = (/ni,ni,ni/) ! number of elements in each direction +BCIndex = (/5,3,2,4,1,6/) ! Indices of UserDefinedBoundaries +elemtype = 108 ! Element form (108: Hexahedra) + +!=============================================================================== ! +! BOUNDARY CONDITIONS +!=============================================================================== ! +BoundaryName = BC_periodicx+ ! Periodic (+vv1) +BoundaryType = (/1,0,0,1/) ! Periodic (+vv1) +BoundaryName = BC_periodicx- ! Periodic (-vv1) +BoundaryType = (/1,0,0,-1/) ! Periodic (-vv1) +BoundaryName = BC_periodicy+ ! Periodic (+vv2) +BoundaryType = (/1,0,0,2/) ! Periodic (+vv2) +BoundaryName = BC_periodicy- ! Periodic (-vv2) +BoundaryType = (/1,0,0,-2/) ! Periodic (-vv2) +BoundaryName = BC_periodicz+ ! Periodic (+vv3) +BoundaryType = (/1,0,0,3/) ! Periodic (+vv3) +BoundaryName = BC_periodicz- ! Periodic (-vv3) +BoundaryType = (/1,0,0,-3/) ! Periodic (-vv3) + +VV=(/li , 0. , 0./) ! Displacement vector 1 (x-direction) +VV=(/0. , li , 0./) ! Displacement vector 2 (y-direction) +VV=(/0. , 0. , li/) ! Displacement vector 3 (z-direction) diff --git a/regressioncheck/CHE_poisson_periodic/poisson/parameter.ini b/regressioncheck/CHE_poisson_periodic/poisson/parameter.ini new file mode 100644 index 000000000..35814efa2 --- /dev/null +++ b/regressioncheck/CHE_poisson_periodic/poisson/parameter.ini @@ -0,0 +1,34 @@ +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 3 ! Polynomial degree of the DG method (field solver) +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = periodic_box_mesh.h5 ! Relative path to the mesh .h5 file +! =============================================================================== ! +! General +! =============================================================================== ! +ProjectName = periodic_test ! Project name that is used for naming state files +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +ManualTimeStep = 1. +tend = 1. +Analyze_dt = 1. +IterDisplayStep = 1 +! =============================================================================== ! +! Field Solver: HDGSEM +! =============================================================================== ! +epsCG = 1e-16 ! Stopping criterion (residual) of iterative CG solver (default that is used for the HDGSEM solver) +maxIterCG = 10000 ! Maximum number of iterations +IniExactFunc = 105 ! Initial field condition. SIN³(x) solution +! =============================================================================== ! +! Analysis +! =============================================================================== ! +TimeStampLength = 5 ! Reduces the length of the timestamps in filenames for better postprocessing +PIC-OutputSource = T ! writes the deposited charge +! =============================================================================== ! +! piclas2vtk +! =============================================================================== ! +NVisu = 10 ! Polynomial degree used for the visualization when the .h5 file is converted to .vtu/.vtk format. \ No newline at end of file diff --git a/regressioncheck/CHE_poisson_periodic/poisson/periodic_test_State_ref.h5 b/regressioncheck/CHE_poisson_periodic/poisson/periodic_test_State_ref.h5 new file mode 100644 index 000000000..1a5062861 Binary files /dev/null and b/regressioncheck/CHE_poisson_periodic/poisson/periodic_test_State_ref.h5 differ diff --git a/regressioncheck/NIG_DSMC/2D_VTS_Distribution/parameter.ini b/regressioncheck/NIG_DSMC/2D_VTS_Distribution/parameter.ini index 38b42161e..11b536092 100644 --- a/regressioncheck/NIG_DSMC/2D_VTS_Distribution/parameter.ini +++ b/regressioncheck/NIG_DSMC/2D_VTS_Distribution/parameter.ini @@ -35,6 +35,7 @@ DoLoadBalance = T PartWeightLoadBalance = T LoadBalanceMaxSteps = 1 Load-DeviationThreshold = 1E-9 +UseH5IOLoadBalance = T ! =============================================================================== ! ! PARTICLES ! =============================================================================== ! diff --git a/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/BGG_XSec_SampElecExci_DSMCState_000.00000000100000000_ref.h5 b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/BGG_XSec_SampElecExci_DSMCState_000.00000000100000000_ref.h5 new file mode 100644 index 000000000..76593b5b0 Binary files /dev/null and b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/BGG_XSec_SampElecExci_DSMCState_000.00000000100000000_ref.h5 differ diff --git a/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/Electronic-State-Database.h5 b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/Electronic-State-Database.h5 new file mode 100644 index 000000000..d6a7b919e Binary files /dev/null and b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/Electronic-State-Database.h5 differ diff --git a/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/XSec_Database_Xe_Plasma_Update.h5 b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/XSec_Database_Xe_Plasma_Update.h5 new file mode 100644 index 000000000..19e327467 Binary files /dev/null and b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/XSec_Database_Xe_Plasma_Update.h5 differ diff --git a/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/analyze.ini b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/analyze.ini new file mode 100644 index 000000000..797a6fb75 --- /dev/null +++ b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/analyze.ini @@ -0,0 +1,7 @@ +! hdf5 diff +h5diff_file = BGG_XSec_SampElecExci_DSMCState_000.00000000100000000.h5 +h5diff_reference_file = BGG_XSec_SampElecExci_DSMCState_000.00000000100000000_ref.h5 +h5diff_data_set = ExcitationData +h5diff_tolerance_value = 30E-2 +h5diff_tolerance_type = relative +h5diff_max_differences = 3 \ No newline at end of file diff --git a/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/command_line.ini b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/command_line.ini new file mode 100644 index 000000000..daa3adc2d --- /dev/null +++ b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/command_line.ini @@ -0,0 +1 @@ +MPI=2,5 diff --git a/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/externals.ini b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/externals.ini new file mode 100644 index 000000000..2f802c33f --- /dev/null +++ b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/externals.ini @@ -0,0 +1,8 @@ +! --- Externals Tool Reggie +MPI = 1 , 1 +externalbinary = ./hopr/build/bin/hopr , ./bin/piclas2vtk +externaldirectory = hopr.ini , parameter.ini +externalruntime = pre , post +cmd_suffix = , BGG_XSec_SampElecExci_DSMCState_000.00000000100000000.h5 + +nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix diff --git a/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/hopr.ini b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/hopr.ini new file mode 100644 index 000000000..037760b20 --- /dev/null +++ b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/hopr.ini @@ -0,0 +1,39 @@ +ProjectName = cube +Debugvisu = T +DebugVisuLevel=2 +NVisu =1 +Mode =1 + +DEFVAR = (REAL): minus_x = 0.0 +DEFVAR = (REAL): plus_x = 1.0 + +DEFVAR = (REAL): minus_y = 0.0 +DEFVAR = (REAL): plus_y = 1.0 + +DEFVAR = (REAL): minus_z = 0.0 +DEFVAR = (REAL): plus_z = 1.0 + +Corner =(/minus_x,minus_y,minus_z ,, plus_x,minus_y,minus_z ,, plus_x,plus_y,minus_z ,, minus_x,plus_y,minus_z ,, minus_x,minus_y,plus_z ,, plus_x,minus_y,plus_z ,, plus_x,plus_y,plus_z ,, minus_x,plus_y,plus_z /) +nElems =(/5,5,5/) +elemtype =108 + +BCIndex =(/6 ,4 ,1 ,3 ,2 ,5/) +! =(/z-,y-,x+,y+,x-,z+/) +nZones = 1 +nUserDefinedBoundaries=6 +BoundaryName=BC_Xplus +BoundaryType=(/3,0,0,0/) +BoundaryName=BC_Xminus +BoundaryType=(/3,0,0,0/) +BoundaryName=BC_Yplus +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_Yminus +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_Zplus +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_Zminus +BoundaryType=(/4,0,0,0/) + +postscalemesh=true +meshscale=1e-3 +jacobiantolerance=1e-20 diff --git a/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/parameter.ini b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/parameter.ini new file mode 100644 index 000000000..1c57b4396 --- /dev/null +++ b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/parameter.ini @@ -0,0 +1,134 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 0 + +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 ! Polynomial degree +NAnalyze = 1 ! Number of analyze points +CFLscale = 0.2 ! Scaling of theoretical CFL number +NVisu=1 +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = cube_mesh.h5 +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +TrackingMethod = triatracking +! =============================================================================== ! +! LOAD BALANCE +! =============================================================================== ! +DoLoadBalance = T +PartWeightLoadBalance = T + +! Initial load balance +DoInitialAutoRestart = T +InitialAutoRestart-PartWeightLoadBalance = T +LoadBalanceMaxSteps = 2 +Load-DeviationThreshold = 1E-9 +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = BGG_XSec_SampElecExci +IterDisplayStep = 100 +Part-AnalyzeStep = 100 +CalcTemp = T + +Particles-NumberForDSMCOutputs=1 +Part-TimeFracForSampling=1 +! XSec electronic excitation sampling +Part-SampleElectronicExcitation = T +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +tend = 1.0E-9 +Analyze_dt = 1.0E-9 +ManualTimeStep = 1.0000E-11 +Particles-HaloEpsVelo=5.0E+07 +! =============================================================================== ! +! BOUNDARIES +! =============================================================================== ! +Part-nBounds=6 +Part-Boundary1-SourceName=BC_Xplus +Part-Boundary1-Condition=symmetric +Part-Boundary2-SourceName=BC_Xminus +Part-Boundary2-Condition=symmetric +Part-Boundary3-SourceName=BC_Yplus +Part-Boundary3-Condition=symmetric +Part-Boundary4-SourceName=BC_Yminus +Part-Boundary4-Condition=symmetric +Part-Boundary5-SourceName=BC_Zplus +Part-Boundary5-Condition=symmetric +Part-Boundary6-SourceName=BC_Zminus +Part-Boundary6-Condition=symmetric +Part-FIBGMdeltas=(/1e-3,1e-3,1e-3/) +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-maxParticleNumber=1500000 +Part-nSpecies=2 +Part-Species$-MacroParticleFactor=1E3 +! =============================================================================== ! +! Species1 | Xe +! =============================================================================== ! +Part-Species1-ChargeIC = 0 +Part-Species1-MassIC = 2.1801714e-25 + +Part-Species1-nInits = 1 +Part-Species1-Init1-SpaceIC = background +Part-Species1-Init1-PartDensity = 1E23 +Part-Species1-Init1-velocityDistribution = maxwell_lpn +Part-Species1-Init1-MWTemperatureIC = 300.0 +Part-Species1-Init1-VeloIC = 0 +Part-Species1-Init1-VeloVecIC = (/0.,0.,1./) +Part-Species1-Init1-Tempelec = 300.0 +! =============================================================================== ! +! Species2 | e +! =============================================================================== ! +Part-Species2-ChargeIC = -1.60217653E-19 +Part-Species2-MassIC = 9.1093826E-31 + +Part-Species2-nInits = 1 +Part-Species2-Init1-SpaceIC = cell_local +Part-Species2-Init1-PartDensity = 1.0E+17 +Part-Species2-Init1-velocityDistribution = maxwell_lpn +Part-Species2-Init1-MWTemperatureIC = 232090.50 ! 20 eV +Part-Species2-Init1-VeloIC = 0. +Part-Species2-Init1-VeloVecIC = (/1.,0.,0./) +! =============================================================================== ! +! MCC +! =============================================================================== ! +UseDSMC=true +Part-NumberOfRandomSeeds = 2 +Particles-RandomSeed1 = 4 +Particles-RandomSeed2 = 3 +Particles-DSMC-CollisMode=2 +Particles-CollXSec-Database = XSec_Database_Xe_Plasma_Update.h5 +Particles-DSMCElectronicDatabase = Electronic-State-Database.h5 +EpsMergeElectronicState = 1E-2 + +! Electronic relaxation through XSec +Part-Species1-UseElecXSec = T +! Xe-electron collisions through XSec +Part-Species2-UseCollXSec = T + +Particles-DSMC-ElectronicModel = 3 + +! =============================================================================== ! +! Species1, Xe (BGG) +! =============================================================================== ! +Part-Species1-SpeciesName = Xe +Part-Species1-InteractionID = 1 +Part-Species1-Tref = 273 +Part-Species1-dref = 5.74E-10 +Part-Species1-omega = 0.35 +! =============================================================================== ! +! Species2, e +! =============================================================================== ! +Part-Species2-SpeciesName = electron +Part-Species2-InteractionID = 4 +Part-Species2-Tref = 1000 +Part-Species2-dref = 2.817920E-15 +Part-Species2-omega = 0.407 diff --git a/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/readme.md b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/readme.md new file mode 100644 index 000000000..71c98aeab --- /dev/null +++ b/regressioncheck/NIG_DSMC/MCC_BGG_Elec_XSec_Sampling/readme.md @@ -0,0 +1,5 @@ +# Sampling of electronic excitation +* Testing of the cell-local sampling of electronic excitation using ElectronicModel = 3 (cross-section based probability) +* Xenon background gas and initially inserted electrons at 20 eV +* 4 levels around 10 eV excitation threshold +* Comparison of the ExcitationData container in the DSMCState file and performing a conversion with piclas2vtk \ No newline at end of file diff --git a/regressioncheck/NIG_DSMC/Macroscopic_Restart/parameter.ini b/regressioncheck/NIG_DSMC/Macroscopic_Restart/parameter.ini index 17b84c8c3..5241016d9 100644 --- a/regressioncheck/NIG_DSMC/Macroscopic_Restart/parameter.ini +++ b/regressioncheck/NIG_DSMC/Macroscopic_Restart/parameter.ini @@ -95,7 +95,6 @@ Particles-NumberForDSMCOutputs = 1 Part-TimeFracForSampling = 0.5 Particles-DSMC-CalcSurfaceVal = T Particles-DSMC-CalcQualityFactors = F -Particles-DSMCReservoirSim = F Particles-DSMC-CollisMode = 2 !(1:elast coll, 2: elast + rela, 3:chem) Part-NumberOfRandomSeeds = 2 Particles-RandomSeed1 = 1 diff --git a/regressioncheck/NIG_DSMC/RotPeriodicBCMulti/parameter.ini b/regressioncheck/NIG_DSMC/RotPeriodicBCMulti/parameter.ini index 82b980e52..fb9e163e3 100644 --- a/regressioncheck/NIG_DSMC/RotPeriodicBCMulti/parameter.ini +++ b/regressioncheck/NIG_DSMC/RotPeriodicBCMulti/parameter.ini @@ -28,7 +28,7 @@ WriteErrorFiles = F CalcHaloInfo = T CalcMeshInfo = T CheckExchangeProcs = T -AbortExchangeProcs = F +AbortExchangeProcs = T !Particles-DSMC-CalcQualityFactors=T ! =============================================================================== ! ! CALCULATION diff --git a/regressioncheck/NIG_DSMC/RotPeriodicBCMultiInterPlane/parameter.ini b/regressioncheck/NIG_DSMC/RotPeriodicBCMultiInterPlane/parameter.ini index 1818c717f..7fd731482 100644 --- a/regressioncheck/NIG_DSMC/RotPeriodicBCMultiInterPlane/parameter.ini +++ b/regressioncheck/NIG_DSMC/RotPeriodicBCMultiInterPlane/parameter.ini @@ -28,7 +28,7 @@ WriteErrorFiles = F CalcHaloInfo = T CalcMeshInfo = T CheckExchangeProcs = T -AbortExchangeProcs = F +AbortExchangeProcs = T !Particles-DSMC-CalcQualityFactors=T ! =============================================================================== ! ! CALCULATION diff --git a/regressioncheck/NIG_IntKind8/builds.ini b/regressioncheck/NIG_IntKind8/builds.ini index 30db78f02..0393379e9 100644 --- a/regressioncheck/NIG_IntKind8/builds.ini +++ b/regressioncheck/NIG_IntKind8/builds.ini @@ -7,7 +7,8 @@ LIBS_BUILD_HDF5 = OFF PICLAS_POLYNOMIAL_DEGREE = N PICLAS_EQNSYSNAME = maxwell , maxwell , poisson , poisson PICLAS_TIMEDISCMETHOD = DSMC , RK4 , Leapfrog , Boris-Leapfrog -PICLAS_PETSC = OFF , OFF , OFF , ON +!PICLAS_PETSC = OFF , OFF , OFF , ON ! This used to test if petsc compiles with INT8 but if the code actually runs is untested +PICLAS_PETSC = OFF , OFF , OFF , OFF LIBS_USE_MPI = ON PICLAS_NODETYPE = GAUSS PICLAS_INTKIND8 = ON diff --git a/regressioncheck/NIG_LoadBalance/sphere_soft_DSMC/parameter.ini b/regressioncheck/NIG_LoadBalance/sphere_soft_DSMC/parameter.ini index 46b48187d..397e53cb0 100644 --- a/regressioncheck/NIG_LoadBalance/sphere_soft_DSMC/parameter.ini +++ b/regressioncheck/NIG_LoadBalance/sphere_soft_DSMC/parameter.ini @@ -92,7 +92,6 @@ TrackingMethod = refmapping ! DSMC ! =============================================================================== ! UseDSMC = true -Particles-DSMCReservoirSim = false Particles-DSMC-CollisMode = 0 ! Collisionless flow Part-NumberOfRandomSeeds = 2 Particles-RandomSeed1 = 1 diff --git a/regressioncheck/NIG_LoadBalance/sphere_soft_RK4_with_DSMC/parameter.ini b/regressioncheck/NIG_LoadBalance/sphere_soft_RK4_with_DSMC/parameter.ini index d0bfce27b..a23b5f1bb 100644 --- a/regressioncheck/NIG_LoadBalance/sphere_soft_RK4_with_DSMC/parameter.ini +++ b/regressioncheck/NIG_LoadBalance/sphere_soft_RK4_with_DSMC/parameter.ini @@ -101,7 +101,6 @@ TrackingMethod = refmapping ! DSMC ! =============================================================================== ! UseDSMC=true -Particles-DSMCReservoirSim=false Particles-DSMC-CollisMode=0 ! Collisionless flow Part-NumberOfRandomSeeds =2 Particles-RandomSeed1= 1 diff --git a/regressioncheck/NIG_LoadBalance/sphere_soft_RK4_without_DSMC/analyze.ini b/regressioncheck/NIG_LoadBalance/sphere_soft_RK4_without_DSMC/analyze.ini index 7f4dcf47a..0dc321181 100644 --- a/regressioncheck/NIG_LoadBalance/sphere_soft_RK4_without_DSMC/analyze.ini +++ b/regressioncheck/NIG_LoadBalance/sphere_soft_RK4_without_DSMC/analyze.ini @@ -2,7 +2,7 @@ analyze_L2=1000 ! check if particles are outside of domain at tEnd -check_hdf5_file = implicit_one_State_000.00000010000000000.h5 +check_hdf5_file = implicit_one_State_000.00000002000000000.h5 check_hdf5_data_set = PartData check_hdf5_span = 1 ! check all rows check_hdf5_dimension = 0:2 diff --git a/regressioncheck/NIG_LoadBalance/sphere_soft_RK4_without_DSMC/parameter.ini b/regressioncheck/NIG_LoadBalance/sphere_soft_RK4_without_DSMC/parameter.ini index f1a36852d..68ede7641 100644 --- a/regressioncheck/NIG_LoadBalance/sphere_soft_RK4_without_DSMC/parameter.ini +++ b/regressioncheck/NIG_LoadBalance/sphere_soft_RK4_without_DSMC/parameter.ini @@ -8,11 +8,9 @@ IniExactFunc = 0 ! =============================================================================== ! N = 3 ! Polynomial degree NAnalyze = 2 ! Number of analyze points -nSample = 4 ! =============================================================================== ! ! MESH ! =============================================================================== ! -!MeshFile = Sphere_Ngeo4_004_005_mesh.h5 MeshFile = Sphere_Ngeo4_001_001_mesh.h5 useCurveds = T ! if boundaries have to be changed (else they are used from Mesh directly): @@ -30,7 +28,7 @@ DoCalcErrorNorms = T ! Load Balance ! =============================================================================== ! DoLoadBalance = T -Load-DeviationThreshold = 0.1 +Load-DeviationThreshold = 1E-9 Particles-MPIWeight = 0.01 ! =============================================================================== ! @@ -39,15 +37,14 @@ Particles-MPIWeight = 0.01 CFLscale = 0.9 ! Scaling of theoretical CFL number c_corr = 1 BezierClipTolerance = 1e-12 -!BezierNewtonTolerance = 1e-4 ! =============================================================================== ! ! IMPLICIT ! =============================================================================== ! -tend = 1E-7 ! End time +tend = 2E-8 ! End time Analyze_dt = 1E-8 ! Timestep of analyze outputs CalcPotentialEnergy = TRUE - +IterDisplayStep = 50 ! =============================================================================== ! ! PARTICLES ! =============================================================================== ! @@ -57,52 +54,33 @@ Part-Boundary1-Condition=reflective Part-FIBGMdeltas=(/.5,.5,.5/) -Part-vMPF=F Part-maxParticleNumber=20000 Part-nSpecies=1 -PIC-externalField=(/0.,0.,0.,0.,0.,0./) Part-Species1-ChargeIC=-1.6022E-19 Part-Species1-MassIC=9.1093826E-31 Part-Species1-MacroParticleFactor=1000 -Part-Species1-nInits=1 +Part-Species1-nInits=1 Part-Species1-Init1-SpaceIC=cuboid -Part-Species1-Init1-velocityDistribution=maxwell +Part-Species1-Init1-velocityDistribution=maxwell Part-Species1-Init1-MWTemperatureIC=1e8 Part-Species1-Init1-ParticleNumber=500 - Part-Species1-Init1-BasePointIC=(/.25,.25,-0.25/) Part-Species1-Init1-BaseVector1IC=(/-.5,0.0,0.0/) Part-Species1-Init1-BaseVector2IC=(/0.0,-.5,0.0/) Part-Species1-Init1-CuboidHeightIC=0.5 - Part-Species1-Init1-NormalIC=(/0.,0.,1./) - Part-Species1-Init1-VeloIC=0. Part-Species1-Init1-VeloVecIC=(/1.,0.,0./) ! =============================================================================== ! ! tracking ! =============================================================================== ! -RefMappingGuess=1 !,3 -!BezierClipTolerance=1e-8 -!BezierClipMaxIter =105 -!BezierClipHit =2e-4 -!BezierSplitLimit =0.6 -!!epsilontol =1e-12 -!BezierElevation=20 -!RefMappingEps =1e-8 -PIC-DoInterpolation=F - - TrackingMethod = refmapping +RefMappingGuess=1 +PIC-DoInterpolation=F ! =============================================================================== ! ! DSMC ! =============================================================================== ! UseDSMC=F -Particles-DSMCReservoirSim=false -Particles-DSMC-CollisMode=0 ! Collisionless flow -Part-NumberOfRandomSeeds =2 -Particles-RandomSeed1= 1 -Particles-RandomSeed2= 2 Particles-HaloEpsVelo=50000 diff --git a/regressioncheck/NIG_PIC_Deposition/Plasma_Ball_cell_volweight_mean_save_CVWM/parameter.ini b/regressioncheck/NIG_PIC_Deposition/Plasma_Ball_cell_volweight_mean_save_CVWM/parameter.ini index d9da970f1..3b6811dc2 100644 --- a/regressioncheck/NIG_PIC_Deposition/Plasma_Ball_cell_volweight_mean_save_CVWM/parameter.ini +++ b/regressioncheck/NIG_PIC_Deposition/Plasma_Ball_cell_volweight_mean_save_CVWM/parameter.ini @@ -22,7 +22,7 @@ NAnalyze = 12 ! Number of analyze points ! =============================================================================== ! NVisu=1 VisuParticles=T -MeshFile = Box_mesh.h5,Box_deformed_mesh.h5,Box_deformed_mesh.h5 +MeshFile = Box_mesh.h5, Box_deformed_mesh.h5, Box_deformed_mesh.h5 useCurveds = F ! =============================================================================== ! @@ -76,7 +76,7 @@ c_corr = 0. Part-maxParticleNumber = 100500 Part-nSpecies = 2 PIC-Depo-Periodic = T -Part-nBounds = 7 +Part-nBounds = 6,7,7 Part-Boundary1-SourceName = BC_x+ Part-Boundary1-Condition = reflective Part-Boundary2-SourceName = BC_x- @@ -173,4 +173,4 @@ xyzDielectricMinMax = (/0.0, 1.0, -1.0, 1.0, -1.0, 1.0/) ! define bounding bo !xyzDielectricMinMax = (/-1.0, 0.4, -1.0, 1.0, -1.0, 1.0/) ! define bounding box of dielectric region -nocrosscombination:MeshFile,Part-Species1-Init1-VeloIC,DoDielectric,tend +nocrosscombination:MeshFile,Part-Species1-Init1-VeloIC,DoDielectric,tend,Part-nBounds diff --git a/regressioncheck/NIG_PIC_maxwell_RK4/TWT_recordpoints/parameter.ini b/regressioncheck/NIG_PIC_maxwell_RK4/TWT_recordpoints/parameter.ini index eb7f04c88..2759c8ddb 100644 --- a/regressioncheck/NIG_PIC_maxwell_RK4/TWT_recordpoints/parameter.ini +++ b/regressioncheck/NIG_PIC_maxwell_RK4/TWT_recordpoints/parameter.ini @@ -26,6 +26,9 @@ MeshFile = TWT_linsin_Ngeo6_001_003_06_mesh.h5 useCurveds = T TrackingMethod = refmapping + +! Can be deactivated for TriaSurfaceFlux=F + DepositionType != shape_function_adaptive (in this case the check was skipped in the past anyway) +meshCheckWeirdElements = F ! =============================================================================== ! ! physical parameter ! =============================================================================== ! diff --git a/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/2D_Landmark/analyze.ini b/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/2D_Landmark/analyze.ini index 02e4bbe4f..c61d5de89 100644 --- a/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/2D_Landmark/analyze.ini +++ b/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/2D_Landmark/analyze.ini @@ -3,5 +3,5 @@ integrate_line_file = SurfaceAnalyze.csv ! Data file name integrate_line_columns = 0:1 ! Columns x:y for integration y over x integrate_line_integral_value = 1.142E8 ! Number of removed electrons through the anode BC per second (=5.71e-4/5e-12) ! ! integrated value from one exemplary simulation -integrate_line_tolerance_value = 4e-2 ! Tolerance +integrate_line_tolerance_value = 5e-2 ! Tolerance integrate_line_tolerance_type = relative ! Relative or absolute tolerance diff --git a/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/2D_Landmark/command_line.ini b/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/2D_Landmark/command_line.ini index 65c96f0f6..906585720 100644 --- a/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/2D_Landmark/command_line.ini +++ b/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/2D_Landmark/command_line.ini @@ -1,2 +1 @@ MPI = 4,10 -!restart_file = 2Dplasma_test_State_000.00000000000000000.h5, 2Dplasma_test_State_000.00000005000000000.h5 diff --git a/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/2D_Landmark/parameter.ini b/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/2D_Landmark/parameter.ini index 10b209494..ee08df388 100644 --- a/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/2D_Landmark/parameter.ini +++ b/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/2D_Landmark/parameter.ini @@ -71,18 +71,15 @@ PIC-AlgebraicExternalField = 1 ! 1: Charoy 2019 magnetic + electric field Part-maxParticleNumber = 500000 Part-nSpecies = 2 Part-FIBGMdeltas = (/2.5e-2 , 1.28e-2 , 0.01e-2/) -!Part-FactorFIBGM = (/ 500 , 256 , 1/) Part-FactorFIBGM = (/ 10 , 10 , 1/) PIC-DoDeposition = T PIC-DoInterpolation = T PIC-Deposition-Type = cell_volweight_mean -!PIC-AlgebraicExternalField = 1 DisplayLostParticles=T Part-Species1-MacroParticleFactor = 1.67e4 ! 1.67e2 originally used for z=1e-4 m (case2: 75 parts per cell with dx=dy=5e-5 m) Part-Species2-MacroParticleFactor = 1.67e4 ! 1.67e2 originally used for z=1e-4 m (case2: 75 parts per cell with dx=dy=5e-5 m) -Part-Species3-MacroParticleFactor = 1.67e4 ! 1.67e2 originally used for z=1e-4 m (case2: 75 parts per cell with dx=dy=5e-5 m) ! =============================================================================== ! ! Particle Boundary Conditions @@ -91,17 +88,9 @@ Part-nBounds = 6 Part-Boundary1-SourceName = BC_ANODE Part-Boundary1-Condition = open -!Part-Boundary1-NbrOfSpeciesSwaps = 3 -!Part-Boundary1-SpeciesSwaps1 = (/1,0/) -!Part-Boundary1-SpeciesSwaps2 = (/2,0/) -!Part-Boundary1-SpeciesSwaps3 = (/3,0/) Part-Boundary2-SourceName = BC_CATHODE Part-Boundary2-Condition = open -!Part-Boundary2-NbrOfSpeciesSwaps = 3 -!Part-Boundary2-SpeciesSwaps1 = (/1,0/) -!Part-Boundary2-SpeciesSwaps2 = (/2,0/) -!Part-Boundary2-SpeciesSwaps3 = (/3,0/) Part-Boundary3-SourceName = BC_periodicy+ Part-Boundary3-Condition = periodic @@ -133,6 +122,10 @@ Particles-RandomSeed2 = 2 Particles-HaloEpsVelo = 300e6 +Part-vMPF= F,T +Part-Species1-vMPFMergeThreshold = 200 +Part-Species2-vMPFMergeThreshold = 200 + ! =============================================================================== ! ! Species1 | e ! =============================================================================== ! diff --git a/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/channel_mesh.h5 b/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/channel_mesh.h5 deleted file mode 100644 index 431ace7dc..000000000 Binary files a/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/channel_mesh.h5 and /dev/null differ diff --git a/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/externals.ini b/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/externals.ini new file mode 100644 index 000000000..0bdc5a5c4 --- /dev/null +++ b/regressioncheck/NIG_PIC_poisson_Boris-Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/externals.ini @@ -0,0 +1,6 @@ +! --- Externals Tool Reggie +MPI = 1 +externalbinary = ./hopr/build/bin/hopr +externaldirectory = hopr.ini +externalruntime = pre +cmd_suffix = \ No newline at end of file diff --git a/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/DSMC.ini b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/DSMC.ini new file mode 100644 index 000000000..e0be438d9 --- /dev/null +++ b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/DSMC.ini @@ -0,0 +1,38 @@ +! =============================================================================== ! +! Species1, e +! =============================================================================== ! +Part-Species1-SpeciesName = electron +Part-Species1-InteractionID = 4 +Part-Species1-Tref = 273 +Part-Species1-dref = 1E-15 +Part-Species1-omega = 0.24 +Part-Species1-UseCollXSec = T +! =============================================================================== ! +! Species2, Argon +! =============================================================================== ! +Part-Species2-SpeciesName = Ar +Part-Species2-InteractionID = 1 +Part-Species2-Tref = 273 +Part-Species2-dref = 4.05E-10 +Part-Species2-omega = 0.24 +Part-Species2-HeatOfFormation_K = 0.0 +! =============================================================================== ! +! Species3, Argon ion +! =============================================================================== ! +Part-Species3-SpeciesName = ArIon1 +Part-Species3-InteractionID = 10 +Part-Species3-Tref = 273 +Part-Species3-dref = 4.05E-10 +Part-Species3-omega = 0.24 +Part-Species3-PreviousState = 2 +! =============================================================================== ! +! Reactions +! =============================================================================== ! +DSMC-NumOfReactions = 1 +! ---------------------------------------------------- +! Electron impact +! ---------------------------------------------------- +! Ionization: Ar + e --> ArIon1 + e + e +DSMC-Reaction1-ReactionModel = XSec +DSMC-Reaction1-Reactants = (/2,1,0/) +DSMC-Reaction1-Products = (/3,1,1,0/) \ No newline at end of file diff --git a/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/Electronic-State-Database-Ar-ArIon1.h5 b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/Electronic-State-Database-Ar-ArIon1.h5 new file mode 100644 index 000000000..36f38b99c Binary files /dev/null and b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/Electronic-State-Database-Ar-ArIon1.h5 differ diff --git a/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/LXCat_Database_Phelps_Ar-e_100keV.h5 b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/LXCat_Database_Phelps_Ar-e_100keV.h5 new file mode 100644 index 000000000..82bad145f Binary files /dev/null and b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/LXCat_Database_Phelps_Ar-e_100keV.h5 differ diff --git a/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/PartAnalyze_ref.csv b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/PartAnalyze_ref.csv new file mode 100644 index 000000000..ea25ea444 --- /dev/null +++ b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/PartAnalyze_ref.csv @@ -0,0 +1,21 @@ +001-TIME,002-NumDens-Spec-001,003-NumDens-Spec-002,004-NumDens-Spec-003,005-NumDens-Spec-004,006-Current-Spec-001-SF-001 +0,0,2E+019,0,2E+019,0 +1E-09,3028100000000000,2E+019,6600000000000,2.00030347E+019,0.000201073154515 +2.00000000000007E-09,3029000000000000,2E+019,13500000000000,2.00030425E+019,0.00020027206625 +2.99999999999997E-09,3029500000000000,2E+019,19300000000000,2.00030488E+019,0.000199470977985 +3.99999999999997E-09,3028700000000000,2E+019,25900000000000,2.00030546E+019,0.00020027206625 +5.00000000000028E-09,3028000000000000,2E+019,33700000000000,2.00030617E+019,0.00020027206625 +6.00000000000059E-09,3028700000000000,2E+019,41500000000000,2.00030702E+019,0.000199470977985 +7.0000000000009E-09,3029100000000000,2E+019,47900000000000,2.0003077E+019,0.00020027206625 +8.00000000000075E-09,3027400000000000,2E+019,54800000000000,2.00030822E+019,0.00020027206625 +9.00000000000023E-09,3027900000000000,2E+019,62700000000000,2.00030906E+019,0.000199470977985 +0.00000001,3027100000000000,2E+019,70000000000000,2.00030971E+019,0.00020027206619146 +0.00000002,3027600000000000,2E+019,133300000000000,2.00031609E+019,0.000200272066896514 +0.00000003,3027300000000000,2E+019,197700000000000,2.0003225E+019,0.000199470980245914 +0.00000004,3025900000000000,2E+019,265700000000000,2.00032916E+019,0.000200272068521319 +0.00000005,3024000000000000,2E+019,326300000000000,2.00033503E+019,0.000200272068521319 +0.00000006,3024200000000000,2E+019,392200000000000,2.00034164E+019,0.000200272068518668 +0.00000007,3023700000000000,2E+019,457800000000000,2.00034815E+019,0.000200272068521319 +0.00000008,3022200000000000,2E+019,523400000000000,2.00035456E+019,0.000200272068521319 +0.00000009,3022000000000000,2E+019,585700000000000,2.00036077E+019,0.000199470980247234 +0.0000001,3021400000000000,2E+019,655700000000000,2.00036771E+019,0.000200272068521319 diff --git a/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/analyze.ini b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/analyze.ini new file mode 100644 index 000000000..373e536b6 --- /dev/null +++ b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/analyze.ini @@ -0,0 +1,5 @@ +! compare the last line of PartAnalyze.csv with a reference file +compare_data_file_name = PartAnalyze.csv +compare_data_file_reference = PartAnalyze_ref.csv +compare_data_file_tolerance = 10e-2 +compare_data_file_tolerance_type = relative diff --git a/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/command_line.ini b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/command_line.ini new file mode 100644 index 000000000..9b0bb4a7d --- /dev/null +++ b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/command_line.ini @@ -0,0 +1,2 @@ +MPI=4 +cmd_suffix=DSMC.ini diff --git a/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/externals.ini b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/externals.ini new file mode 100644 index 000000000..0bdc5a5c4 --- /dev/null +++ b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/externals.ini @@ -0,0 +1,6 @@ +! --- Externals Tool Reggie +MPI = 1 +externalbinary = ./hopr/build/bin/hopr +externaldirectory = hopr.ini +externalruntime = pre +cmd_suffix = \ No newline at end of file diff --git a/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/hopr.ini b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/hopr.ini new file mode 100644 index 000000000..91992c93b --- /dev/null +++ b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/hopr.ini @@ -0,0 +1,42 @@ +ProjectName = channel +Debugvisu = T +DebugVisuLevel=1 +NVisu =1 +Mode =1 + +DEFVAR = (REAL): minus_x = 0.0 +DEFVAR = (REAL): plus_x = 5.0 + +DEFVAR = (REAL): minus_y = 0.0 +DEFVAR = (REAL): plus_y = 0.1 + +DEFVAR = (REAL): minus_z = 0.0 +DEFVAR = (REAL): plus_z = 0.1 + +Corner =(/minus_x,minus_y,minus_z ,, plus_x,minus_y,minus_z ,, plus_x,plus_y,minus_z ,, minus_x,plus_y,minus_z ,, minus_x,minus_y,plus_z ,, plus_x,minus_y,plus_z ,, plus_x,plus_y,plus_z ,, minus_x,plus_y,plus_z /) +nElems =(/50,1,1/) +elemtype =108 + +BCIndex =(/6 ,4 ,1 ,3 ,2 ,5/) +! =(/z-,y-,x+,y+,x-,z+/) +nZones = 1 + +VV = (/0. , plus_y , 0./) ! Verschiebungsvektor 2 (y-Richtung) +VV = (/0. , 0. , plus_z/) ! Verschiebungsvektor 3 (z-Richtung) + +BoundaryName=BC_Xplus +BoundaryType=(/3,0,0,0/) +BoundaryName=BC_Xminus +BoundaryType=(/3,0,0,0/) +BoundaryName=BC_Yplus +BoundaryType=(/1,0,0,-1/) +BoundaryName=BC_Yminus +BoundaryType=(/1,0,0,1/) +BoundaryName=BC_Zplus +BoundaryType=(/1,0,0,-2/) +BoundaryName=BC_Zminus +BoundaryType=(/1,0,0,2/) + +postscalemesh=true +meshscale=1e-3 +jacobiantolerance=1e-20 diff --git a/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/parameter.ini b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/parameter.ini new file mode 100644 index 000000000..7db125a27 --- /dev/null +++ b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/parameter.ini @@ -0,0 +1,138 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 0 +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 ! Polynomial degree +NAnalyze = 1 ! Number of analyze points +NVisu = 1 +VisuParticles = T +TimeStampLength = 15 +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = channel_mesh.h5 +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +TrackingMethod = triatracking +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = SurfFlux_Tria_EmissionCurrent +CalcSurfFluxInfo = T +CalcNumDens = T +! =============================================================================== ! +! Load Balance +! =============================================================================== ! +DoLoadBalance = T +Load-DeviationThreshold = 1e-2 +LoadBalanceMaxSteps = 10 +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +tend = 1.0E-7 +Analyze_dt = 1.0E-8 +! =============================================================================== ! +! FIELD SOLVER +! =============================================================================== ! +epsCG = 1e-6 +PrecondType = 2 + +PIC-Deposition-Type = cell_volweight_mean +! =============================================================================== ! +! FIELD BOUNDARY +! =============================================================================== ! +BoundaryName=BC_Xminus +BoundaryType=(/5,1/) +RefState = (/-20000.0 , 0.0 , 0.0/) +BoundaryName=BC_Xplus +BoundaryType=(/4,0/) +! =============================================================================== ! +! PARTICLE BOUNDARY +! =============================================================================== ! +Part-nBounds=6 +Part-Boundary1-SourceName=BC_Xplus +Part-Boundary1-Condition=open +Part-Boundary2-SourceName=BC_Xminus +Part-Boundary2-Condition=reflective +Part-Boundary3-SourceName=BC_Yplus +Part-Boundary3-Condition=symmetric +Part-Boundary4-SourceName=BC_Yminus +Part-Boundary4-Condition=symmetric +Part-Boundary5-SourceName=BC_Zplus +Part-Boundary5-Condition=symmetric +Part-Boundary6-SourceName=BC_Zminus +Part-Boundary6-Condition=symmetric +Part-FIBGMdeltas=(/1e-4,1e-4,1e-4/) +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Particles-CollXSec-Database = LXCat_Database_Phelps_Ar-e_100keV.h5 +Particles-CollXSec-NullCollision = T + +Particles-DSMCElectronicDatabase = Electronic-State-Database-Ar-ArIon1.h5 + +Part-maxParticleNumber=50000 +Part-nSpecies = 3 +Part-Species$-MacroParticleFactor = 2E1 + +!## Parameters for reference file +!ManualTimeStep = 1.0000E-12 +!Part-AnalyzeStep = 100 +!IterDisplayStep = 1000 + +Part-AnalyzeStep = 5 +IterDisplayStep = 50 +ManualTimeStep = 2.0000E-11 +Part-Species1-TimeStepFactor = 0.05 + +Part-VariableTimeStep-DisableForMCC = T +! =============================================================================== ! +! Species1 - electron +! =============================================================================== ! +Part-Species1-MassIC = 9.11E-31 +Part-Species1-ChargeIC = -1.60217653E-19 + +Part-Species1-nSurfaceFluxBCs=1 + +Part-Species1-Surfaceflux1-BC=2 +Part-Species1-Surfaceflux1-VeloIC = 0. +Part-Species1-Surfaceflux1-VeloVecIC = (/1,0,0/) +Part-Species1-Surfaceflux1-velocityDistribution = maxwell_lpn +Part-Species1-Surfaceflux1-MWTemperatureIC = 5. +Part-Species1-Surfaceflux1-EmissionCurrent = 2E-4 + +! =============================================================================== ! +! Species2 - Argon +! =============================================================================== ! +Part-Species2-MassIC = 6.63400E-26 +Part-Species2-ChargeIC = 0 + +Part-Species2-nInits = 1 + +Part-Species2-Init1-SpaceIC = background +Part-Species2-Init1-velocityDistribution = maxwell_lpn +Part-Species2-Init1-MWTemperatureIC = 300 +Part-Species2-Init1-PartDensity = 2E19 +Part-Species2-Init1-VeloIC = 0 +Part-Species2-Init1-VeloVecIC = (/0.,0.,1./) +! =============================================================================== ! +! Species3 - ArgonIon +! =============================================================================== ! +Part-Species3-MassIC = 6.633908906174E-26 +Part-Species3-ChargeIC = 1.60217653E-19 +! =============================================================================== ! +! DSMC +! =============================================================================== ! +Particles-HaloEpsVelo=5.0E+08 +Particles-DSMC-CalcSurfaceVal=F +UseDSMC=true +Particles-DSMC-CollisMode = 3 +Part-NumberOfRandomSeeds=2 +Particles-RandomSeed1=1 +Particles-RandomSeed2=2 +Particles-DSMC-UseOctree=F +Particles-DSMC-UseNearestNeighbour = F +Particles-DSMC-CalcQualityFactors = F \ No newline at end of file diff --git a/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/readme.md b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/readme.md new file mode 100644 index 000000000..a3eca87c6 --- /dev/null +++ b/regressioncheck/NIG_PIC_poisson_Leapfrog/MCC_EBeam_SpeciesSpecificTimestep/readme.md @@ -0,0 +1,10 @@ +# PIC-MCC - Electron beam acceleration and ionization of background gas with species-specific time step +* Inserting electrons with a zero velocity and at a low temperature +* Acceleration with a potential difference of 20 kV +* Ionization of background gas through MCC +* Species-specific time step to push electrons with dt = 1e-12s but not included in MCC + * ManualTimeStep = 1.0000E-11 + * Part-Species1-TimeStepFactor = 0.1 + * Part-VariableTimeStep-DisableForMCC = T +* Reference file was generated using a regular time step of dt = 1e-12s +* Comparing the number density of the electron and ions in the channel \ No newline at end of file diff --git a/regressioncheck/NIG_PIC_poisson_RK3/turner_bias-voltage_AC-DC/PartAnalyze_ref.csv b/regressioncheck/NIG_PIC_poisson_RK3/turner_bias-voltage_AC-DC/PartAnalyze_ref.csv deleted file mode 100644 index fbf3ffa2d..000000000 --- a/regressioncheck/NIG_PIC_poisson_RK3/turner_bias-voltage_AC-DC/PartAnalyze_ref.csv +++ /dev/null @@ -1,24 +0,0 @@ -001-TIME,002-nPart-Spec-001,003-nPart-Spec-002,004-nPart-Spec-003,005-nPart-Spec-004,006-nPart-Spec-005,007-E-Vib001,008-E-Vib002,009-E-Vib003,010-E-Vib004,011-E-Vib005,012-E-Rot001,013-E-Rot002,014-E-Rot003,015-E-Rot004,016-E-Rot005,017-E-Elec001,018-E-Elec002,019-E-Elec003,020-E-Elec004,021-E-Elec005,022-E-TotalPart -0.0000000000000000E+000,0.0000000000000000E+000,0.4012000000000000E+004,0.4012000000000000E+004,0.0000000000000000E+000,0.8024000000000000E+004,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.2517594416481664E-013 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-0.2290000000000000E-009,0.0000000000000000E+000,0.4007000000000000E+004,0.4012000000000000E+004,0.0000000000000000E+000,0.8019000000000000E+004,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.2547895782038987E-013 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-0.1000000000000000E-008,0.0000000000000000E+000,0.3978000000000000E+004,0.4013000000000000E+004,0.0000000000000000E+000,0.7991000000000000E+004,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.2828197009080410E-013 diff --git a/regressioncheck/NIG_PIC_poisson_RK3/turner_bias-voltage_AC-DC/analyze.ini b/regressioncheck/NIG_PIC_poisson_RK3/turner_bias-voltage_AC-DC/analyze.ini index 91b4f21f3..dccb8ea36 100644 --- a/regressioncheck/NIG_PIC_poisson_RK3/turner_bias-voltage_AC-DC/analyze.ini +++ b/regressioncheck/NIG_PIC_poisson_RK3/turner_bias-voltage_AC-DC/analyze.ini @@ -1,10 +1,3 @@ -! compare the last row in PartAnalyze.csv with a reference file -!compare_data_file_name = PartAnalyze.csv -!compare_data_file_reference = PartAnalyze_ref.csv -!compare_data_file_tolerance = 20.0e-2 -!compare_data_file_tolerance_type = relative -!compare_data_file_max_differences = 2 - ! integrate columns x:y in a data file as integral(y(x), x, x(1), x(end)) integrate_line_file = SurfaceAnalyze.csv ! data file name integrate_line_columns = 0:9 ! columns x:y diff --git a/regressioncheck/NIG_Photoionization/surface_emission/parameter.ini b/regressioncheck/NIG_Photoionization/surface_emission/parameter.ini index 0cfffad2f..e1a74b474 100644 --- a/regressioncheck/NIG_Photoionization/surface_emission/parameter.ini +++ b/regressioncheck/NIG_Photoionization/surface_emission/parameter.ini @@ -72,7 +72,6 @@ Part-Species$-ElecRelaxProb = 1. ! PARTICLES ! =============================================================================== ! Part-nSpecies = 5 -Part-maxParticleNumber = 4000000 Part-nBounds = 1 Part-Boundary1-SourceName = BC_open diff --git a/regressioncheck/NIG_Photoionization/surface_emission/readme.md b/regressioncheck/NIG_Photoionization/surface_emission/readme.md index 2e79593da..582e3cadf 100644 --- a/regressioncheck/NIG_Photoionization/surface_emission/readme.md +++ b/regressioncheck/NIG_Photoionization/surface_emission/readme.md @@ -1,4 +1,5 @@ # Photoionization: Surface Emission via SEE +* **Comparing**: the total number of real electrons in the system with an analytical expression * Particle emission due to secondary electron emission from a surface * no deposition, no interpolation * comparison of the number of emitted electrons with the analytic solution diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle/parameter.ini b/regressioncheck/NIG_Photoionization/surface_emission_rectangle/parameter.ini index 5f614a416..aa0946565 100644 --- a/regressioncheck/NIG_Photoionization/surface_emission_rectangle/parameter.ini +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle/parameter.ini @@ -72,7 +72,6 @@ Part-Species$-ElecRelaxProb = 1. ! PARTICLES ! =============================================================================== ! Part-nSpecies = 5 -Part-maxParticleNumber = 4000000 Part-nBounds = 1 Part-Boundary1-SourceName = BC_open diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle/readme.md b/regressioncheck/NIG_Photoionization/surface_emission_rectangle/readme.md index 32b314c04..4e64196c1 100644 --- a/regressioncheck/NIG_Photoionization/surface_emission_rectangle/readme.md +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle/readme.md @@ -1,4 +1,5 @@ -# Photoionization: Surface Emission via SEE +# Secondary electron emission from a surface (rectangle), PartBCIndex=1 (BoundaryParticleOutput), emission-specific MPF (vMPF) +- **Comparing**: the total number of real electrons in the system with a numerical ref. solution * Particle emission due to secondary electron emission from a surface * no deposition, no interpolation * comparison of the number of emitted electrons with the reference solution diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/DSMC.ini b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/DSMC.ini new file mode 100644 index 000000000..75c0cfeaf --- /dev/null +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/DSMC.ini @@ -0,0 +1,52 @@ + +! =============================================================================== ! +! Species1, H2 +! =============================================================================== ! +Part-Species1-SpeciesName = H2 +Part-Species1-InteractionID = 2 +Part-Species1-Tref = 1000 +Part-Species1-dref = 2.68E-10 +Part-Species1-omega = 0.407 +Part-Species1-HeatOfFormation_K = 0.0 +Part-Species1-CharaTempVib = 6332.37 +Part-Species1-Ediss_eV = 4.47 +! =============================================================================== ! +! Species2, H +! =============================================================================== ! +Part-Species2-SpeciesName = H +Part-Species2-InteractionID = 1 +Part-Species2-Tref = 1000 +Part-Species2-dref = 2.581E-10 +Part-Species2-omega = 0.407 +Part-Species2-HeatOfFormation_K = 26159.76 +! =============================================================================== ! +! Species3, e +! =============================================================================== ! +Part-Species3-SpeciesName = electron +Part-Species3-InteractionID = 4 +Part-Species3-Tref = 1000 +Part-Species3-dref = 2.817920E-15 +Part-Species3-omega = 0.407 +! =============================================================================== ! +! Species4, H2Ion +! =============================================================================== ! +Part-Species4-SpeciesName = H2Ion1 +Part-Species4-InteractionID = 20 +Part-Species4-Tref = 1000 +Part-Species4-dref = 3.883E-10 +Part-Species4-omega = 0.407 +Part-Species4-CharaTempVib = 3341.01 +Part-Species4-Ediss_eV = 2.65 +Part-Species4-PreviousState = 1 +! =============================================================================== ! +! Species5, HIon +! =============================================================================== ! +Part-Species5-SpeciesName = HIon1 +Part-Species5-InteractionID = 10 +Part-Species5-Tref = 1000 +Part-Species5-dref = 3.912E-10 +Part-Species5-omega = 0.407 +Part-Species5-PreviousState = 2 + + + diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/Electrons_ref.csv b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/Electrons_ref.csv new file mode 100644 index 000000000..cf1bea2f0 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/Electrons_ref.csv @@ -0,0 +1,22 @@ +"Nbr. of electrons (analytical)" +0.0000000000000000E+000 +0.8899999999999994E+009 +0.5459999999999996E+010 +0.2429999999999998E+011 +0.8663999999999994E+011 +0.2525199999999998E+012 +0.6073799999999996E+012 +0.1217649999999999E+013 +0.2061439999999999E+013 +0.2999459999999998E+013 +0.3837849999999998E+013 +0.4440339999999997E+013 +0.4788419999999997E+013 +0.4950099999999997E+013 +0.5010469999999997E+013 +0.5028589999999997E+013 +0.5032959999999997E+013 +0.5033809999999997E+013 +0.5033809999999997E+013 +0.5033809999999997E+013 +0.5033809999999997E+013 diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/analyze.ini b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/analyze.ini new file mode 100644 index 000000000..5e3acef0e --- /dev/null +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/analyze.ini @@ -0,0 +1,27 @@ +! =================================================================================================================== +! compare column +! =================================================================================================================== +compare_column_file = PartAnalyze.csv ! data file name +compare_column_reference_file = Electrons_ref.csv ! data file name +compare_column_index = 9 ! column index for comparison +compare_column_tolerance_value = 1e9 ! tolerance (depends on machine accuracy and MPI) +compare_column_tolerance_type = absolute ! absolute or relative tolerance + +! =================================================================================================================== +! integrate columns x:y in a data file as integral(y(x), x, x(1), x(end)) +! =================================================================================================================== +integrate_line_file = SurfaceAnalyze.csv ! data file name +integrate_line_columns = 0:1 ! columns x:y [time:nPart_in] +integrate_line_integral_value = 8.065565e-07 ! Ampere +integrate_line_tolerance_value = 0.8e-2 ! tolerance +integrate_line_tolerance_type = relative ! special option + +! =================================================================================================================== +! hdf5 diff +! =================================================================================================================== +h5diff_file = photoionization_RadiationSurfState.h5 , photoionization_RadiationVolState.h5 +h5diff_reference_file = reference_RadiationSurfState.h5 , reference_RadiationVolState.h5 +h5diff_data_set = SurfaceData , ElemData +h5diff_tolerance_value = 15E-2 , 10E-1 +h5diff_tolerance_type = relative , relative +!h5diff_max_differences = 5 diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/command_line.ini b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/command_line.ini new file mode 100644 index 000000000..6f94bea14 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/command_line.ini @@ -0,0 +1,2 @@ +MPI = 1,2,5,8,11,25 +cmd_suffix = DSMC.ini diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/externals.ini b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/externals.ini new file mode 100644 index 000000000..b7ec4f620 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/externals.ini @@ -0,0 +1,8 @@ +! --- Externals Tool Reggie +MPI = 1 , 1 , 1 , 1 +externalbinary = ./hopr/build/bin/hopr , ./bin/piclas2vtk , ./bin/piclas2vtk , ./bin/piclas2vtk +externaldirectory = pre-hopr , ./parameter.ini , ./parameter.ini , ./parameter.ini +externalruntime = pre , post , post , post +cmd_suffix = , photoionization_RadiationVolState.h5 , photoionization_RadiationSurfState.h5 , photoionization_PartStateBoundary_000.00000010000000000.h5 + +nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/parameter.ini b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/parameter.ini new file mode 100644 index 000000000..7dc66857c --- /dev/null +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/parameter.ini @@ -0,0 +1,191 @@ +! =============================================================================== ! +! POSTI +! =============================================================================== ! +VisuParticles = T +NVisu = 1 +TimeStampLength = 21 +! =============================================================================== ! +! VARIABLES +! =============================================================================== ! +CFLscale = 0.2 +IniExactFunc = 0 +N = 1 + +DoLoadBalance = T +Load-DeviationThreshold = 0.15 +LoadBalanceMaxSteps = 20 +DoInitialAutoRestart = T +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = ./pre-hopr/box_mesh.h5 +Logging = F +WriteErrorFiles = F +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +TrackingMethod = triatracking +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = photoionization +IterDisplayStep = 10 +Part-AnalyzeStep = 1 + +CalcNumSpec = T +CalcNumDens = T + +CalcElectronSEE = T + +!Surf-CalcCollCounter = T ! To Activate output of SurfaceAnalyze.csv +!CheckExchangeProcs = T ! deactivate the asymmetric communicator check +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +ManualTimeStep = 5.0E-9 +tend = 100.0E-9 +Analyze_dt = 100.0E-9 + +PIC-DoDeposition = F + +PIC-DoInterpolation = T +Part-LorentzType = 0 + +epsCG = 1e-2 + +! Change boundary conditions from definition in hopr.ini +!BoundaryName = WALL +!BoundaryType = (/5,0/) +! =============================================================================== ! +! DSMC +! =============================================================================== ! +UseDSMC = T +Particles-DSMC-CollisMode = 0 +Part-NumberOfRandomSeeds = 2 +Particles-RandomSeed1 = 1 +Particles-RandomSeed2 = 2 +Particles-HaloEpsVelo = 3E8 ! 3e7 is enough for single-node run, but multi-node requires 3e8 + +Particles-DSMC-ElectronicModel = 1 +Particles-DSMCElectronicDatabase = Electronic-State-Database.h5 +EpsMergeElectronicState = 1E-2 +Part-Species$-ElecRelaxProb = 1. +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-nSpecies = 5 +Part-nBounds = 6 + +Part-Boundary1-SourceName = BC_periodicx- +Part-Boundary1-Condition = periodic +!Part-Boundary1-Condition = open + +Part-Boundary2-SourceName = BC_periodicx+ +Part-Boundary2-Condition = periodic +!Part-Boundary2-Condition = open + +Part-Boundary3-SourceName = BC_periodicy- +Part-Boundary3-Condition = periodic +!Part-Boundary3-Condition = open + +Part-Boundary4-SourceName = BC_periodicy+ +Part-Boundary4-Condition = periodic +!Part-Boundary4-Condition = open + +Part-Boundary5-SourceName = BC_WALL +!Part-Boundary5-Condition = open +Part-Boundary5-Condition = reflective +Part-Boundary5-BoundaryParticleOutput = T +Part-Boundary5-PhotonEnACC = 1.0 +Part-Boundary5-PhotonSpecularReflection = F ! F: diffuse with PhotonEnACC, T: perfect mirror + +Part-Boundary6-SourceName = BC_TOP +Part-Boundary6-Condition = reflective +Part-Boundary6-PhotonEnACC = 1.0 +!Part-Boundary6-BoundaryParticleOutput = T + +Part-nPeriodicVectors = 2 +Part-FIBGMdeltas = (/ 1.0 , 1.0 , 1.0 /) +Part-FactorFIBGM = (/ 5 , 5 , 5 /) + +! =============================================================================== ! +! Ray Tracing +! =============================================================================== ! +UseRayTracing = T +!Particles-DSMC-CalcSurfaceVal = T ! activate InitParticleBoundarySampling +RayTracing-PartBound = 6 ! -> iBC=6 +RayTracing-NumRays = 20000 +RayTracing-VolRefineMode = 0 ! 0: do nothing (default) +! ! 1: refine below user-defined z-coordinate with NMax +! ! 2: scale N according to the mesh element volume between NMin>=1 and NMax>=2 +! ! 3: refine below user-defined z-coordinate and scale N according to the mesh element volume between NMin>=1 and NMax>=2 +! ! (consider only elements below the user-defined z-coordinate for the scaling) +PhotonModeBPO = 1 ! [INT] Output mode to store position, direction, host element etc. of +! ! rays/photons in PartStateBoundary.h5 (only radiation transport or ray tracing +! ! solver): +! ! '0: Output nothing to PartStateBoundary.h5 +! ! '1: Output the initial position of the rays and their direction vector +! ! '2: Output initial position and all calculated intersection points calculated in +! ! radtrans tracking + +RayTracing-PulseDuration = 15e-9 +RayTracing-WaveLength = 10e-9 +RayTracing-PowerDensity = 1.0 +RayTracing-RepetitionRate = 1000 +RayTracing-RayDirection = (/ 0. , 0.5 , -1.0 /) + +! SEE parameters +Part-Boundary5-PhotonSEE-WorkFunction = 10.0 +Part-Boundary5-PhotonSEE-Yield = 0.1 +Part-Boundary5-PhotonSEE-ElectronSpecies = 3 +Part-Boundary$-PhotonEnACC = 1.0 +! =============================================================================== ! +! Weighting Factor +! =============================================================================== ! +Part-Species$-MacroParticleFactor = 1e4 + +! Change MPF of SEE particles +Part-vMPF = T +Part-Boundary5-PhotonSEE-MacroParticleFactor = 1E7 + +! =============================================================================== ! +! Species1 | H2 +! =============================================================================== ! +Part-Species1-MassIC = 3.348E-27 +Part-Species1-ChargeIC = 0.0 + +Part-Species1-nInits = 1 + +Part-Species1-Init1-velocityDistribution = maxwell_lpn +Part-Species1-Init1-SpaceIC = background +Part-Species1-Init1-VeloIC = 0. +Part-Species1-Init1-PartDensity = 10.0e20 +Part-Species1-Init1-VeloVecIC = (/0.,1.,0./) +Part-Species1-Init1-MWTemperatureIC = 300. +Part-Species1-Init1-TempVib = 300. +Part-Species1-Init1-TempRot = 300. +Part-Species1-Init1-TempElec = 300. +! =============================================================================== ! +! Species2 | H +! =============================================================================== ! +Part-Species2-MassIC = 1.674E-27 +Part-Species2-ChargeIC = 0.0 +Part-Species2-TempElec = 300. +! =============================================================================== ! +! Species3 | e +! =============================================================================== ! +Part-Species3-MassIC = 9.11E-31 +Part-Species3-ChargeIC = -1.60217653E-19 +! =============================================================================== ! +! Species4 | H2Ion +! =============================================================================== ! +Part-Species4-MassIC = 3.3470890E-27 +Part-Species4-ChargeIC = 1.60217653E-19 +!Part-Species4-TempVib = 300. +!Part-Species4-TempRot = 300. +!Part-Species4-TempElec = 300. +! =============================================================================== ! +! Species5 | HIon +! =============================================================================== ! +Part-Species5-MassIC = 1.673089E-27 +Part-Species5-ChargeIC = 1.60217653E-19 +!Part-Species5-TempElec = 300. diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/pre-hopr/hopr.ini b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/pre-hopr/hopr.ini new file mode 100644 index 000000000..26d400d3e --- /dev/null +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/pre-hopr/hopr.ini @@ -0,0 +1,59 @@ +!=============================================================================== ! +! OUTPUT +!=============================================================================== ! +ProjectName = box ! name of the project (used for filenames) +Debugvisu = T ! Write debug mesh to file +Logging = F ! Write log files + +!=============================================================================== ! +! MESH +!=============================================================================== ! +Mode =1 ! 1 Cartesian 2 gambit file 3 CGNS +nZones =1 ! number of zones +Corner =(/0.,0.,0.,,1.0,0.,0.,,1.0,1.0,0.,,0.,1.0,0.,,0.,0.,1.0,,1.0,0.,1.0,,1.0,1.0,1.0,,0.,1.0,1.0/) +nElems =(/5,5,5/) ! number of elements in each direction (30x30x30) +BCIndex =(/5,3,2,4,1,6/) ! Indices of UserDefinedBoundaries +elemtype =108 ! Elementform (108: Hexaeder) +useCurveds =F ! T if curved boundaries defined +SpaceQuandt =1. ! characteristic length of the mesh +ConformConnect=T + +! !=============================================================================== ! +! ! BOUNDARY CONDITIONS +! !=============================================================================== ! +! nUserDefinedBoundaries=6 +! BoundaryName=BC_periodicx- ! Periodic (+vv1) +! BoundaryType=(/4,0,0,0/) ! Periodic (+vv1) +! BoundaryName=BC_periodicx+ ! Periodic (-vv1) +! BoundaryType=(/4,0,0,0/) ! Periodic (-vv1) +! BoundaryName=BC_periodicy- ! Periodic (+vv2) +! BoundaryType=(/4,0,0,0/) ! Periodic (+vv2) +! BoundaryName=BC_periodicy+ ! Periodic (-vv2) +! BoundaryType=(/4,0,0,0/) ! Periodic (-vv2) +! BoundaryName=BC_WALL +! BoundaryType=(/4,0,0,0/) +! BoundaryName=BC_TOP +! BoundaryType=(/4,0,0,0/) +! +! +! PERIODIC +! !=============================================================================== ! +! ! BOUNDARY CONDITIONS +!=============================================================================== ! +nUserDefinedBoundaries=6 +BoundaryName=BC_periodicx- ! Periodic (+vv1) +BoundaryType=(/1,0,0,1/) ! Periodic (+vv1) +BoundaryName=BC_periodicx+ ! Periodic (-vv1) +BoundaryType=(/1,0,0,-1/) ! Periodic (-vv1) +BoundaryName=BC_periodicy- ! Periodic (+vv2) +BoundaryType=(/1,0,0,2/) ! Periodic (+vv2) +BoundaryName=BC_periodicy+ ! Periodic (-vv2) +BoundaryType=(/1,0,0,-2/) ! Periodic (-vv2) +BoundaryName=BC_WALL +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_TOP +BoundaryType=(/4,0,0,0/) + +nVV=2 +VV=(/1.0 , 0. , 0./) +VV=(/0. , 1.0 , 0./) diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/readme.md b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/readme.md new file mode 100644 index 000000000..58016c942 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/readme.md @@ -0,0 +1,8 @@ +# Photoionization: Surface Emission via SEE for ray tracing +* **Comparing**: RadiationSurfState.h5 and RadiationVolState.h5 with reference files, the total number of real electrons in the system with a numerical ref. solution +* Ray tracing model from which surface emission is calculated +* Particle emission due to secondary electron emission from a surface +* No deposition, no interpolation +* Comparison of the number of emitted electrons with the reference solution +* Different MPF and number of MPI ranks are tested to yield the same result +* Note: Because the volume is exactly 1 cubic metre, the calculated electron density is exactly the number of real electrons in the system diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/reference_RadiationSurfState.h5 b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/reference_RadiationSurfState.h5 new file mode 100644 index 000000000..24b42f714 Binary files /dev/null and b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/reference_RadiationSurfState.h5 differ diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/reference_RadiationVolState.h5 b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/reference_RadiationVolState.h5 new file mode 100644 index 000000000..1be59ce84 Binary files /dev/null and b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace/reference_RadiationVolState.h5 differ diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/DSMC.ini b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/DSMC.ini new file mode 100644 index 000000000..75c0cfeaf --- /dev/null +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/DSMC.ini @@ -0,0 +1,52 @@ + +! =============================================================================== ! +! Species1, H2 +! =============================================================================== ! +Part-Species1-SpeciesName = H2 +Part-Species1-InteractionID = 2 +Part-Species1-Tref = 1000 +Part-Species1-dref = 2.68E-10 +Part-Species1-omega = 0.407 +Part-Species1-HeatOfFormation_K = 0.0 +Part-Species1-CharaTempVib = 6332.37 +Part-Species1-Ediss_eV = 4.47 +! =============================================================================== ! +! Species2, H +! =============================================================================== ! +Part-Species2-SpeciesName = H +Part-Species2-InteractionID = 1 +Part-Species2-Tref = 1000 +Part-Species2-dref = 2.581E-10 +Part-Species2-omega = 0.407 +Part-Species2-HeatOfFormation_K = 26159.76 +! =============================================================================== ! +! Species3, e +! =============================================================================== ! +Part-Species3-SpeciesName = electron +Part-Species3-InteractionID = 4 +Part-Species3-Tref = 1000 +Part-Species3-dref = 2.817920E-15 +Part-Species3-omega = 0.407 +! =============================================================================== ! +! Species4, H2Ion +! =============================================================================== ! +Part-Species4-SpeciesName = H2Ion1 +Part-Species4-InteractionID = 20 +Part-Species4-Tref = 1000 +Part-Species4-dref = 3.883E-10 +Part-Species4-omega = 0.407 +Part-Species4-CharaTempVib = 3341.01 +Part-Species4-Ediss_eV = 2.65 +Part-Species4-PreviousState = 1 +! =============================================================================== ! +! Species5, HIon +! =============================================================================== ! +Part-Species5-SpeciesName = HIon1 +Part-Species5-InteractionID = 10 +Part-Species5-Tref = 1000 +Part-Species5-dref = 3.912E-10 +Part-Species5-omega = 0.407 +Part-Species5-PreviousState = 2 + + + diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/Electrons_ref.csv b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/Electrons_ref.csv new file mode 100644 index 000000000..cf1bea2f0 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/Electrons_ref.csv @@ -0,0 +1,22 @@ +"Nbr. of electrons (analytical)" +0.0000000000000000E+000 +0.8899999999999994E+009 +0.5459999999999996E+010 +0.2429999999999998E+011 +0.8663999999999994E+011 +0.2525199999999998E+012 +0.6073799999999996E+012 +0.1217649999999999E+013 +0.2061439999999999E+013 +0.2999459999999998E+013 +0.3837849999999998E+013 +0.4440339999999997E+013 +0.4788419999999997E+013 +0.4950099999999997E+013 +0.5010469999999997E+013 +0.5028589999999997E+013 +0.5032959999999997E+013 +0.5033809999999997E+013 +0.5033809999999997E+013 +0.5033809999999997E+013 +0.5033809999999997E+013 diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/analyze.ini b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/analyze.ini new file mode 100644 index 000000000..e723a6310 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/analyze.ini @@ -0,0 +1,29 @@ +! =================================================================================================================== +! compare column +! =================================================================================================================== +compare_column_file = PartAnalyze.csv ! data file name +compare_column_reference_file = Electrons_ref.csv ! data file name +compare_column_index = 9 ! column index for comparison +compare_column_tolerance_value = 12e9 ! tolerance (depends on machine accuracy and MPI) +compare_column_tolerance_type = absolute ! absolute or relative tolerance + +! =================================================================================================================== +! integrate columns x:y in a data file as integral(y(x), x, x(1), x(end)) +! =================================================================================================================== +integrate_line_file = SurfaceAnalyze.csv ! data file name +integrate_line_columns = 0:1 ! columns x:y [time:nPart_in] +integrate_line_integral_value = 8.065565e-07 ! Ampere +integrate_line_tolerance_value = 0.8e-2 ! tolerance +integrate_line_tolerance_type = relative ! special option + + +! cannot be tested because the number of rays is changed and the number of nSurfSample +! =================================================================================================================== +! hdf5 diff +! =================================================================================================================== +!h5diff_file = photoionization_RadiationSurfState.h5 , photoionization_RadiationVolState.h5 +!h5diff_reference_file = reference_RadiationSurfState.h5 , reference_RadiationVolState.h5 +!h5diff_data_set = SurfaceData , ElemData +!h5diff_tolerance_value = 15E-2 , 10E-1 +!h5diff_tolerance_type = relative , relative +!!h5diff_max_differences = 5 diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/command_line.ini b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/command_line.ini new file mode 100644 index 000000000..6f94bea14 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/command_line.ini @@ -0,0 +1,2 @@ +MPI = 1,2,5,8,11,25 +cmd_suffix = DSMC.ini diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/externals.ini b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/externals.ini new file mode 100644 index 000000000..a00855e0a --- /dev/null +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/externals.ini @@ -0,0 +1,8 @@ +! --- Externals Tool Reggie +MPI = 1 , 6 , 1 , 1 , 1 +externalbinary = ./hopr/build/bin/hopr, bin/piclas , ./bin/piclas2vtk , ./bin/piclas2vtk , ./bin/piclas2vtk +externaldirectory = pre-hopr , pre-piclas , ./parameter.ini , ./parameter.ini , ./parameter.ini +externalruntime = pre , pre , post , post , post +cmd_suffix = , ../DSMC.ini , photoionization_RadiationVolState.h5 , photoionization_RadiationSurfState.h5 , photoionization_PartStateBoundary_000.00000010000000000.h5 + +nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/parameter.ini b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/parameter.ini new file mode 100644 index 000000000..e8966e04a --- /dev/null +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/parameter.ini @@ -0,0 +1,173 @@ +NVisu = 1 +N = 1 +RayTracing-NMax = 2 +RayTracing-nSurfSample= 2,5 +RayTracing-NodeType = VISU +RayTracing-NumRays = 10000, 20000 +! =============================================================================== ! +! POSTI +! =============================================================================== ! +VisuParticles = T +TimeStampLength = 21 +! =============================================================================== ! +! VARIABLES +! =============================================================================== ! +CFLscale = 0.2 +IniExactFunc = 0 + +DoLoadBalance = T +Load-DeviationThreshold = 1e-3 +LoadBalanceMaxSteps = 10 +DoInitialAutoRestart = T +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = ./pre-hopr/box_mesh.h5 +Logging = F +WriteErrorFiles = F +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +TrackingMethod = triatracking +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = photoionization +IterDisplayStep = 1 +Part-AnalyzeStep = 1 + +CalcNumSpec = T +CalcNumDens = T + +CalcElectronSEE = T + +CalcMeshInfo = T +!Surf-CalcCollCounter = T ! To Activate output of SurfaceAnalyze.csv +!CheckExchangeProcs = T ! deactivate the asymmetric communicator check +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +ManualTimeStep = 5.0E-9 +tend = 100.0E-9 +Analyze_dt = 100.0E-9 + +PIC-DoDeposition = F + +!PIC-DoInterpolation = F +Part-LorentzType = 0 + +epsCG = 1e-2 +! =============================================================================== ! +! DSMC +! =============================================================================== ! +UseDSMC = T +Particles-DSMC-CollisMode = 0 +Part-NumberOfRandomSeeds = 2 +Particles-RandomSeed1 = 1 +Particles-RandomSeed2 = 2 +Particles-HaloEpsVelo = 3E8 ! 3e7 is enough for single-node run, but multi-node requires 3e8 + +Particles-DSMC-ElectronicModel = 1 +Particles-DSMCElectronicDatabase = Electronic-State-Database.h5 +EpsMergeElectronicState = 1E-2 +Part-Species$-ElecRelaxProb = 1. +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-nSpecies = 5 +Part-nBounds = 6 + +Part-Boundary1-SourceName = BC_periodicx- +Part-Boundary1-Condition = reflective +Part-Boundary1-PhotonEnACC = 1.0 + +Part-Boundary2-SourceName = BC_periodicx+ +Part-Boundary2-Condition = reflective +Part-Boundary2-PhotonEnACC = 1.0 + +Part-Boundary3-SourceName = BC_periodicy- +Part-Boundary3-Condition = reflective +Part-Boundary3-PhotonEnACC = 1.0 + +Part-Boundary4-SourceName = BC_periodicy+ +Part-Boundary4-Condition = reflective +Part-Boundary4-PhotonEnACC = 1.0 + +Part-Boundary5-SourceName = BC_WALL +Part-Boundary5-Condition = reflective +Part-Boundary5-BoundaryParticleOutput = T +Part-Boundary5-PhotonSpecularReflection = F ! F: diffuse with PhotonEnACC, T: perfect mirror +Part-Boundary5-PhotonEnACC = 1.0 +Part-Boundary5-PhotonSEE-Yield = 0.1 +Part-Boundary5-PhotonSEE-WorkFunction = 10 +Part-Boundary5-PhotonSEE-ElectronSpecies= 3 + +! Change MPF of SEE particles +Part-vMPF = T +Part-Boundary5-PhotonSEE-MacroParticleFactor = 1E7,1E8 + +Part-Boundary6-SourceName = BC_TOP +Part-Boundary6-Condition = reflective +Part-Boundary6-PhotonEnACC = 1.0 +!Part-Boundary6-BoundaryParticleOutput = T + +!Part-nPeriodicVectors = 2 +!Part-FIBGMdeltas = (/ 1.0 , 1.0 , 1.0 /) +!Part-FactorFIBGM = (/ 5 , 5 , 5 /) + +! =============================================================================== ! +! Ray Tracing +! =============================================================================== ! +UseRayTracing = T +RayTracing-PartBound = 6 ! -> iBC: 6 +PhotonModeBPO = 1 ! Debugging output: vectors +DoBoundaryParticleOutputRay = T +RayTracing-VolRefineMode = 3 ! Volumetric refinement +!RayTracing-VolRefineModeZ = 0.5 + +RayTracing-PulseDuration = 15e-9 +RayTracing-WaveLength = 10e-9 +RayTracing-PowerDensity = 1.0 +RayTracing-RepetitionRate = 1000 +RayTracing-RayDirection = (/ 0. , 0.0 , -1.0 /) +!RayTracing-RayDirection = (/ 0. , 0.5 , -1.0 /) +! =============================================================================== ! +! Weighting Factor +! =============================================================================== ! +Part-Species$-MacroParticleFactor = 1e4 +! =============================================================================== ! +! Species1 | H2 +! =============================================================================== ! +Part-Species1-MassIC = 3.348E-27 +Part-Species1-ChargeIC = 0.0 + +Part-Species1-nInits = 1 + +Part-Species1-Init1-velocityDistribution = maxwell_lpn +Part-Species1-Init1-SpaceIC = background +Part-Species1-Init1-VeloIC = 0. +Part-Species1-Init1-PartDensity = 10.0e20 +Part-Species1-Init1-VeloVecIC = (/0.,1.,0./) +Part-Species1-Init1-MWTemperatureIC = 300. +Part-Species1-Init1-TempVib = 300. +Part-Species1-Init1-TempRot = 300. +Part-Species1-Init1-TempElec = 300. +! =============================================================================== ! +! Species2 | H +! =============================================================================== ! +Part-Species2-MassIC = 1.674E-27 +Part-Species2-ChargeIC = 0.0 +! =============================================================================== ! +! Species3 | e +! =============================================================================== ! +Part-Species3-MassIC = 9.11E-31 +Part-Species3-ChargeIC = -1.60217653E-19 +! =============================================================================== ! +! Species4 | H2Ion +! =============================================================================== ! +Part-Species4-MassIC = 3.3470890E-27 +Part-Species4-ChargeIC = 1.60217653E-19 +! =============================================================================== ! +! Species5 | HIon +! =============================================================================== ! +Part-Species5-MassIC = 1.673089E-27 +Part-Species5-ChargeIC = 1.60217653E-19 diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/pre-hopr/hopr.ini b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/pre-hopr/hopr.ini new file mode 100644 index 000000000..c289054a5 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/pre-hopr/hopr.ini @@ -0,0 +1,58 @@ +!=============================================================================== ! +! OUTPUT +!=============================================================================== ! +ProjectName = box ! name of the project (used for filenames) +Debugvisu = T ! Write debug mesh to file +Logging = F ! Write log files + +!=============================================================================== ! +! MESH +!=============================================================================== ! +Mode =1 ! 1 Cartesian 2 gambit file 3 CGNS +nZones =1 ! number of zones +Corner =(/0.,0.,0.,,1.0,0.,0.,,1.0,1.0,0.,,0.,1.0,0.,,0.,0.,1.0,,1.0,0.,1.0,,1.0,1.0,1.0,,0.,1.0,1.0/) +nElems =(/5,5,5/) ! number of elements in each direction (30x30x30) +BCIndex =(/5,3,2,4,1,6/) ! Indices of UserDefinedBoundaries +elemtype =108 ! Elementform (108: Hexaeder) +useCurveds =F ! T if curved boundaries defined +SpaceQuandt =1. ! characteristic length of the mesh +ConformConnect=T + +!=============================================================================== ! +! NON-PERIODIC BOUNDARY CONDITIONS +!=============================================================================== ! +nUserDefinedBoundaries=6 +BoundaryName=BC_periodicx- ! Periodic (+vv1) +BoundaryType=(/4,0,0,0/) ! Periodic (+vv1) +BoundaryName=BC_periodicx+ ! Periodic (-vv1) +BoundaryType=(/4,0,0,0/) ! Periodic (-vv1) +BoundaryName=BC_periodicy- ! Periodic (+vv2) +BoundaryType=(/4,0,0,0/) ! Periodic (+vv2) +BoundaryName=BC_periodicy+ ! Periodic (-vv2) +BoundaryType=(/4,0,0,0/) ! Periodic (-vv2) +BoundaryName=BC_WALL +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_TOP +BoundaryType=(/4,0,0,0/) + + +! !=============================================================================== ! +! ! PERIODIC BOUNDARY CONDITIONS +! !=============================================================================== ! +! nUserDefinedBoundaries=6 +! BoundaryName=BC_periodicx- ! Periodic (+vv1) +! BoundaryType=(/1,0,0,1/) ! Periodic (+vv1) +! BoundaryName=BC_periodicx+ ! Periodic (-vv1) +! BoundaryType=(/1,0,0,-1/) ! Periodic (-vv1) +! BoundaryName=BC_periodicy- ! Periodic (+vv2) +! BoundaryType=(/1,0,0,2/) ! Periodic (+vv2) +! BoundaryName=BC_periodicy+ ! Periodic (-vv2) +! BoundaryType=(/1,0,0,-2/) ! Periodic (-vv2) +! BoundaryName=BC_WALL +! BoundaryType=(/4,0,0,0/) +! BoundaryName=BC_TOP +! BoundaryType=(/4,0,0,0/) +! +! nVV=2 +! VV=(/1.0 , 0. , 0./) +! VV=(/0. , 1.0 , 0./) diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/pre-piclas/parameter.ini b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/pre-piclas/parameter.ini new file mode 100644 index 000000000..e85a88568 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/pre-piclas/parameter.ini @@ -0,0 +1,177 @@ +NVisu = 1 +N = 1 +RayTracing-NMax = 2 +RayTracing-nSurfSample= 1 +RayTracing-NodeType = VISU +RayTracing-NumRays = 10000 +! =============================================================================== ! +! POSTI +! =============================================================================== ! +VisuParticles = T +TimeStampLength = 21 +! =============================================================================== ! +! VARIABLES +! =============================================================================== ! +CFLscale = 0.2 +IniExactFunc = 0 + +DoLoadBalance = T +Load-DeviationThreshold = 1e-3 +LoadBalanceMaxSteps = 20 +DoInitialAutoRestart = T +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = ../pre-hopr/box_mesh.h5 +Logging = F +WriteErrorFiles = F +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +TrackingMethod = triatracking +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = photoionization +IterDisplayStep = 10 +Part-AnalyzeStep = 1 + +CalcNumSpec = T +CalcNumDens = T + +CalcElectronSEE = T + +CalcMeshInfo = T +!Surf-CalcCollCounter = T ! To Activate output of SurfaceAnalyze.csv +!CheckExchangeProcs = T ! deactivate the asymmetric communicator check +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +ManualTimeStep = 2.5E-9 +tend = 5e-9!100.0E-9 +Analyze_dt = 100.0E-9 + +PIC-DoDeposition = F + +!PIC-DoInterpolation = F +Part-LorentzType = 0 + +epsCG = 1e-2 + +! Change boundary conditions from definition in hopr.ini +!BoundaryName = WALL +!BoundaryType = (/5,0/) +! =============================================================================== ! +! DSMC +! =============================================================================== ! +UseDSMC = T +Particles-DSMC-CollisMode = 0 +Part-NumberOfRandomSeeds = 2 +Particles-RandomSeed1 = 1 +Particles-RandomSeed2 = 2 +Particles-HaloEpsVelo = 3E8 ! 3e7 is enough for single-node run, but multi-node requires 3e8 + +Particles-DSMC-ElectronicModel = 1 +Particles-DSMCElectronicDatabase = Electronic-State-Database.h5 +EpsMergeElectronicState = 1E-2 +Part-Species$-ElecRelaxProb = 1. +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-nSpecies = 5 +Part-nBounds = 6 + +Part-Boundary1-SourceName = BC_periodicx- +Part-Boundary1-Condition = reflective +Part-Boundary1-PhotonEnACC = 1.0 + +Part-Boundary2-SourceName = BC_periodicx+ +Part-Boundary2-Condition = reflective +Part-Boundary2-PhotonEnACC = 1.0 + +Part-Boundary3-SourceName = BC_periodicy- +Part-Boundary3-Condition = reflective +Part-Boundary3-PhotonEnACC = 1.0 + +Part-Boundary4-SourceName = BC_periodicy+ +Part-Boundary4-Condition = reflective +Part-Boundary4-PhotonEnACC = 1.0 + +Part-Boundary5-SourceName = BC_WALL +Part-Boundary5-Condition = reflective +Part-Boundary5-BoundaryParticleOutput = T +Part-Boundary5-PhotonSpecularReflection = F ! F: diffuse with PhotonEnACC, T: perfect mirror +Part-Boundary5-PhotonEnACC = 1.0 +Part-Boundary5-PhotonSEE-Yield = 0.1 +Part-Boundary5-PhotonSEE-WorkFunction = 10 +Part-Boundary5-PhotonSEE-ElectronSpecies= 3 + +! Change MPF of SEE particles +Part-vMPF = T +Part-Boundary5-PhotonSEE-MacroParticleFactor = 1E7 + +Part-Boundary6-SourceName = BC_TOP +Part-Boundary6-Condition = reflective +Part-Boundary6-PhotonEnACC = 1.0 +!Part-Boundary6-BoundaryParticleOutput = T + +!Part-nPeriodicVectors = 2 +!Part-FIBGMdeltas = (/ 1.0 , 1.0 , 1.0 /) +!Part-FactorFIBGM = (/ 5 , 5 , 5 /) + +! =============================================================================== ! +! Ray Tracing +! =============================================================================== ! +UseRayTracing = T +RayTracing-PartBound = 6 ! -> iBC: 6 +PhotonModeBPO = 1 ! Debugging output: vectors +DoBoundaryParticleOutputRay = T +RayTracing-VolRefineMode = 3 ! Volumetric refinement +!RayTracing-VolRefineModeZ = 0.5 + +RayTracing-PulseDuration = 15e-9 +RayTracing-WaveLength = 10e-9 +RayTracing-PowerDensity = 1.0 +RayTracing-RepetitionRate = 1000 +RayTracing-RayDirection = (/ 0. , 0.0 , -1.0 /) +!RayTracing-RayDirection = (/ 0. , 0.5 , -1.0 /) +! =============================================================================== ! +! Weighting Factor +! =============================================================================== ! +Part-Species$-MacroParticleFactor = 1e4 +! =============================================================================== ! +! Species1 | H2 +! =============================================================================== ! +Part-Species1-MassIC = 3.348E-27 +Part-Species1-ChargeIC = 0.0 + +Part-Species1-nInits = 1 + +Part-Species1-Init1-velocityDistribution = maxwell_lpn +Part-Species1-Init1-SpaceIC = background +Part-Species1-Init1-VeloIC = 0. +Part-Species1-Init1-PartDensity = 10.0e20 +Part-Species1-Init1-VeloVecIC = (/0.,1.,0./) +Part-Species1-Init1-MWTemperatureIC = 300. +Part-Species1-Init1-TempVib = 300. +Part-Species1-Init1-TempRot = 300. +Part-Species1-Init1-TempElec = 300. +! =============================================================================== ! +! Species2 | H +! =============================================================================== ! +Part-Species2-MassIC = 1.674E-27 +Part-Species2-ChargeIC = 0.0 +! =============================================================================== ! +! Species3 | e +! =============================================================================== ! +Part-Species3-MassIC = 9.11E-31 +Part-Species3-ChargeIC = -1.60217653E-19 +! =============================================================================== ! +! Species4 | H2Ion +! =============================================================================== ! +Part-Species4-MassIC = 3.3470890E-27 +Part-Species4-ChargeIC = 1.60217653E-19 +! =============================================================================== ! +! Species5 | HIon +! =============================================================================== ! +Part-Species5-MassIC = 1.673089E-27 +Part-Species5-ChargeIC = 1.60217653E-19 diff --git a/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/readme.md b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/readme.md new file mode 100644 index 000000000..9b4cdb867 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/surface_emission_rectangle_ray_trace_high-order/readme.md @@ -0,0 +1,13 @@ +# Photoionization: Surface Emission via SEE for ray tracing with high-order refinement +* **Comparing**: RadiationSurfState.h5 and RadiationVolState.h5 with reference files, the total number of real electrons in the system with a numerical ref. solution ++ hopr mesh is built on-the-fly + - 0.) single-core hopr run (pre-external) ++ Ray tracing model from which surface emission is calculated + - 1.) reference files are created by single-core run (pre-external) +* Particle emission due to secondary electron emission from a surface +* No deposition, no interpolation +* Comparison of the number of emitted electrons with the reference solution +* Different MPF and number of MPI ranks are tested to yield the same result + - 2.) single + multi node ray tracing runs and compare volume+surface output to .h5 (post-external) + - 3.) single + multi node plasma restart runs and compare the analytical or reference electron density over time (post-external) +* Note: Because the volume is exactly 1 cubic metre, the calculated electron density is exactly the number of real electrons in the system diff --git a/regressioncheck/NIG_Photoionization/volume_emission/parameter.ini b/regressioncheck/NIG_Photoionization/volume_emission/parameter.ini index 976b2aee0..44f84ad45 100644 --- a/regressioncheck/NIG_Photoionization/volume_emission/parameter.ini +++ b/regressioncheck/NIG_Photoionization/volume_emission/parameter.ini @@ -66,7 +66,6 @@ Part-Species$-ElecRelaxProb = 1. ! PARTICLES ! =============================================================================== ! Part-nSpecies = 5 -Part-maxParticleNumber = 500000 Part-nBounds = 1 Part-Boundary1-SourceName = BC_open diff --git a/regressioncheck/NIG_Photoionization/volume_emission/readme.md b/regressioncheck/NIG_Photoionization/volume_emission/readme.md index 7811b8fcc..40e73e8f2 100644 --- a/regressioncheck/NIG_Photoionization/volume_emission/readme.md +++ b/regressioncheck/NIG_Photoionization/volume_emission/readme.md @@ -1,4 +1,5 @@ -# Photoionization: Volumetric Emission +# Photoionization in the volume (circle and honeycomb) +* **Comparing**: the total number of real electrons in the system with an analytical expression * Particle emission due to photoionization of $`H_{2}`$ in a volume only (no surface emission) * no deposition, no interpolation * comparison of the number of emitted electrons with the analytic solution diff --git a/regressioncheck/NIG_Photoionization/volume_emission_polychromatic/parameter.ini b/regressioncheck/NIG_Photoionization/volume_emission_polychromatic/parameter.ini index bd91942d1..a4a4c97d3 100644 --- a/regressioncheck/NIG_Photoionization/volume_emission_polychromatic/parameter.ini +++ b/regressioncheck/NIG_Photoionization/volume_emission_polychromatic/parameter.ini @@ -34,7 +34,7 @@ Part-AnalyzeStep = 1 CalcNumSpec = T CalcNumDens = T -CheckExchangeProcs = F ! deactivate the asymmetric communicator check +CheckExchangeProcs = T ! deactivate the asymmetric communicator check ! =============================================================================== ! ! CALCULATION ! =============================================================================== ! @@ -66,7 +66,6 @@ Particles-DSMC-ElecRelaxProb = 1. ! PARTICLES ! =============================================================================== ! Part-nSpecies = 5 -Part-maxParticleNumber = 500000 Part-nBounds = 1 Part-Boundary1-SourceName = BC_open diff --git a/regressioncheck/NIG_Photoionization/volume_emission_polychromatic/readme.md b/regressioncheck/NIG_Photoionization/volume_emission_polychromatic/readme.md index a3cbc8d0c..55e2cdf39 100644 --- a/regressioncheck/NIG_Photoionization/volume_emission_polychromatic/readme.md +++ b/regressioncheck/NIG_Photoionization/volume_emission_polychromatic/readme.md @@ -1,4 +1,5 @@ -# Photoionization: Volumetric Emission Polychromatic +# Photoionization in the volume with polychromatic photon spectrum and energy-dependent cross-section data +- **Comparing**: the total number of real electrons in the system with a reference solution and particle numbers for different MPFs * Particle emission due to photoionization of $`H_{2}`$ in a volume only (no surface emission) * no deposition, no interpolation * comparison of the number of emitted electrons with a reference solution diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle/parameter.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle/parameter.ini index a175440da..3bc3993c3 100644 --- a/regressioncheck/NIG_Photoionization/volume_emission_rectangle/parameter.ini +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle/parameter.ini @@ -35,6 +35,9 @@ CalcNumSpec = T CalcNumDens = T !CheckExchangeProcs = F ! deactivate the asymmetric communicator check +! Output emission particles to PartStateBoundary.h5 +Part-Boundary1-BoundaryParticleOutput = T +Part-Species3-Init1-PartBCIndex = 0 ! =============================================================================== ! ! CALCULATION ! =============================================================================== ! @@ -66,7 +69,6 @@ Part-Species$-ElecRelaxProb = 1. ! PARTICLES ! =============================================================================== ! Part-nSpecies = 5 -Part-maxParticleNumber = 500000 Part-nBounds = 1 Part-Boundary1-SourceName = BC_open diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle/readme.md b/regressioncheck/NIG_Photoionization/volume_emission_rectangle/readme.md index 899726272..466254238 100644 --- a/regressioncheck/NIG_Photoionization/volume_emission_rectangle/readme.md +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle/readme.md @@ -1,4 +1,5 @@ -# Photoionization: Volumetric Emission +# Photoionization in the volume (rectangle) +- **Comparing**: the total number of real electrons in the system with a numerical ref. solution * Particle emission due to photoionization of $`H_{2}`$ in a volume only (no surface emission) * no deposition, no interpolation * comparison of the number of emitted electrons with the reference solution (1 MPF and MPI=1) diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/DSMC.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/DSMC.ini new file mode 100644 index 000000000..f0b045264 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/DSMC.ini @@ -0,0 +1,71 @@ + +! =============================================================================== ! +! Species1, H2 +! =============================================================================== ! +Part-Species1-SpeciesName = H2 +Part-Species1-InteractionID = 2 +Part-Species1-Tref = 1000 +Part-Species1-dref = 2.68E-10 +Part-Species1-omega = 0.407 +Part-Species1-HeatOfFormation_K = 0.0 +Part-Species1-CharaTempVib = 6332.37 +Part-Species1-Ediss_eV = 4.47 +! =============================================================================== ! +! Species2, H +! =============================================================================== ! +Part-Species2-SpeciesName = H +Part-Species2-InteractionID = 1 +Part-Species2-Tref = 1000 +Part-Species2-dref = 2.581E-10 +Part-Species2-omega = 0.407 +Part-Species2-HeatOfFormation_K = 26159.76 +! =============================================================================== ! +! Species3, e +! =============================================================================== ! +Part-Species3-SpeciesName = electron +Part-Species3-InteractionID = 4 +Part-Species3-Tref = 1000 +Part-Species3-dref = 2.817920E-15 +Part-Species3-omega = 0.407 +! =============================================================================== ! +! Species4, H2Ion +! =============================================================================== ! +Part-Species4-SpeciesName = H2Ion1 +Part-Species4-InteractionID = 20 +Part-Species4-Tref = 1000 +Part-Species4-dref = 3.883E-10 +Part-Species4-omega = 0.407 +Part-Species4-CharaTempVib = 3341.01 +Part-Species4-Ediss_eV = 2.65 +Part-Species4-PreviousState = 1 +! =============================================================================== ! +! Species5, HIon +! =============================================================================== ! +Part-Species5-SpeciesName = HIon1 +Part-Species5-InteractionID = 10 +Part-Species5-Tref = 1000 +Part-Species5-dref = 3.912E-10 +Part-Species5-omega = 0.407 +Part-Species5-PreviousState = 2 + + + +! =============================================================================== ! +! Reactions +! =============================================================================== ! +DSMC-NumOfReactions = 2 + +! ---------------------------------------------------- +! Photo-ionization (electron species should be at the first or second position of the product array) +! ---------------------------------------------------- +! Reaction 1 | H2 + photon --> H2Ion + e +DSMC-Reaction1-ReactionModel = phIon +DSMC-Reaction1-Reactants = (/1,0,0/) +DSMC-Reaction1-Products = (/4,3,0,0/) +DSMC-Reaction1-CrossSection = 4.84E-24 + +! Reaction 2 | H2 + photon --> H + HIon + e +DSMC-Reaction2-ReactionModel = phIon +DSMC-Reaction2-Reactants = (/1,0,0/) +DSMC-Reaction2-Products = (/2,3,5,0/) +DSMC-Reaction2-CrossSection = 8.3E-25 diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/Electronic-State-Database.h5 b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/Electronic-State-Database.h5 new file mode 100644 index 000000000..9e335f4b5 Binary files /dev/null and b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/Electronic-State-Database.h5 differ diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/Electrons_ref.csv b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/Electrons_ref.csv new file mode 100644 index 000000000..8ccf38709 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/Electrons_ref.csv @@ -0,0 +1,22 @@ +"electrons" +0.0000000000000000E+000 +0.5099999999999998E+008 +0.3099999999999999E+009 +0.1377999999999999E+010 +0.4912999999999998E+010 +0.1431799999999999E+011 +0.3443899999999998E+011 +0.6904099999999997E+011 +0.1168840000000000E+012 +0.1700699999999999E+012 +0.2176069999999999E+012 +0.2517669999999999E+012 +0.2715039999999999E+012 +0.2806709999999999E+012 +0.2840939999999999E+012 +0.2851209999999999E+012 +0.2853689999999999E+012 +0.2854169999999999E+012 +0.2854169999999999E+012 +0.2854169999999999E+012 +0.2854169999999999E+012 diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/XSec_Database_H2_Photoionization.h5 b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/XSec_Database_H2_Photoionization.h5 new file mode 100644 index 000000000..abef529f6 Binary files /dev/null and b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/XSec_Database_H2_Photoionization.h5 differ diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/analyze.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/analyze.ini new file mode 100644 index 000000000..847a8b187 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/analyze.ini @@ -0,0 +1,8 @@ +! =================================================================================================================== +! compare column +! =================================================================================================================== +compare_column_file = PartAnalyze.csv ! data file name +compare_column_reference_file = Electrons_ref.csv ! data file name +compare_column_index = 9 ! column index for comparison +compare_column_tolerance_value = 3e9 ! tolerance (depends on machine accuracy and MPI) +compare_column_tolerance_type = absolute ! absolute or relative tolerance diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/command_line.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/command_line.ini new file mode 100644 index 000000000..73e8d46c3 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/command_line.ini @@ -0,0 +1,2 @@ +MPI = 1,2,5,8 +cmd_suffix = DSMC.ini diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/externals.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/externals.ini new file mode 100644 index 000000000..e13b3d06b --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/externals.ini @@ -0,0 +1,8 @@ +! --- Externals Tool Reggie +MPI = 1 !, 6 +externalbinary = ./hopr/build/bin/hopr !, bin/piclas +externaldirectory = pre-hopr !, pre-piclas +externalruntime = pre !, pre +cmd_suffix = !, ../DSMC.ini + +!nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/parameter.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/parameter.ini new file mode 100644 index 000000000..0bb7610d4 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/parameter.ini @@ -0,0 +1,162 @@ +! =============================================================================== ! +! POSTI +! =============================================================================== ! +VisuParticles = T +NVisu = 1 +TimeStampLength = 21 +! =============================================================================== ! +! VARIABLES +! =============================================================================== ! +CFLscale = 0.2 +IniExactFunc = 0 +N = 1 + +DoLoadBalance = T +Load-DeviationThreshold = 0.001 +LoadBalanceMaxSteps = 20 +DoInitialAutoRestart = T +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = ./pre-hopr/box_mesh.h5 +Logging = F +WriteErrorFiles = F +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +TrackingMethod = triatracking +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = photoionization +IterDisplayStep = 10 +Part-AnalyzeStep = 1 + +CalcNumSpec = T +CalcNumDens = T + +!CheckExchangeProcs = F ! deactivate the asymmetric communicator check +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +ManualTimeStep = 5.0E-9 +tend = 100e-9 +Analyze_dt = 100e-9 + +PIC-DoDeposition = F + +PIC-DoInterpolation = F +Part-LorentzType = 0 + +epsCG = 1e-2 +! =============================================================================== ! +! DSMC +! =============================================================================== ! +UseDSMC = T +Particles-DSMC-CollisMode = 3 +Part-NumberOfRandomSeeds = 0 +Particles-HaloEpsVelo = 3E7 + +Particles-CollXSec-Database = XSec_Database_H2_Photoionization.h5 + +Particles-DSMC-ElectronicModel = 1 +Particles-DSMCElectronicDatabase = Electronic-State-Database.h5 +EpsMergeElectronicState = 1E-2 +Part-Species$-ElecRelaxProb = 1. +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-nSpecies = 5 +Part-nBounds = 6 + +Part-Boundary1-SourceName = BC_periodicx- +Part-Boundary1-Condition = reflective +Part-Boundary1-PhotonEnACC = 1.0 + +Part-Boundary2-SourceName = BC_periodicx+ +Part-Boundary2-Condition = reflective + +Part-Boundary3-SourceName = BC_periodicy- +Part-Boundary3-Condition = reflective + +Part-Boundary4-SourceName = BC_periodicy+ +Part-Boundary4-Condition = reflective + +Part-Boundary5-SourceName = BC_WALL +Part-Boundary5-Condition = reflective + +! Change MPF of SEE particles +!Part-vMPF = T + +Part-Boundary6-SourceName = BC_TOP +Part-Boundary6-Condition = reflective +Part-Boundary6-PhotonEnACC = 1.0 +!Part-Boundary6-BoundaryParticleOutput = T + + + + + +Part-FIBGMdeltas = (/ 1.0 , 1.0 , 1.0 /) +Part-FactorFIBGM = (/ 5 , 5 , 5 /) + +Part-Boundary$-BoundaryParticleOutput = T +Part-Boundary$-PhotonSpecularReflection = F ! F: diffuse with PhotonEnACC, T: perfect mirror +Part-Boundary$-PhotonEnACC = 1.0 +! =============================================================================== ! +! Ray Tracing +! =============================================================================== ! +UseRayTracing = T +RayTracing-NumRays = 20000 +RayTracing-PartBound = 6 ! -> iBC: 6 +PhotonModeBPO = 1 ! Debugging output: vectors +RayTracing-VolRefineMode = 3 ! Volumetric refinement +!RayTracing-VolRefineModeZ = 0.5 + +RayTracing-PulseDuration = 15e-9 +RayTracing-WaveLength = 10e-9 +RayTracing-PowerDensity = 1.0 +RayTracing-RepetitionRate = 1000 +RayTracing-RayDirection = (/ 0. , 0.0 , -1.0 /) +!RayTracing-RayDirection = (/ 0. , 0.5 , -1.0 /) +! =============================================================================== ! +! Weighting Factor +! =============================================================================== ! +Part-Species$-MacroParticleFactor = 1e7 + +! =============================================================================== ! +! Species1 | H2 +! =============================================================================== ! +Part-Species1-MassIC = 3.348E-27 +Part-Species1-ChargeIC = 0.0 + +Part-Species1-nInits = 1 + +Part-Species1-Init1-velocityDistribution = maxwell_lpn +Part-Species1-Init1-SpaceIC = background +Part-Species1-Init1-VeloIC = 0. +Part-Species1-Init1-PartDensity = 10.0e20 +Part-Species1-Init1-VeloVecIC = (/0.,1.,0./) +Part-Species1-Init1-MWTemperatureIC = 300. +Part-Species1-Init1-TempVib = 300. +Part-Species1-Init1-TempRot = 300. +Part-Species1-Init1-TempElec = 300. +! =============================================================================== ! +! Species2 | H +! =============================================================================== ! +Part-Species2-MassIC = 1.674E-27 +Part-Species2-ChargeIC = 0.0 +! =============================================================================== ! +! Species3 | e +! =============================================================================== ! +Part-Species3-MassIC = 9.11E-31 +Part-Species3-ChargeIC = -1.60217653E-19 +! =============================================================================== ! +! Species4 | H2Ion +! =============================================================================== ! +Part-Species4-MassIC = 3.3470890E-27 +Part-Species4-ChargeIC = 1.60217653E-19 +! =============================================================================== ! +! Species5 | HIon +! =============================================================================== ! +Part-Species5-MassIC = 1.673089E-27 +Part-Species5-ChargeIC = 1.60217653E-19 diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/pre-hopr/hopr.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/pre-hopr/hopr.ini new file mode 100644 index 000000000..c289054a5 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/pre-hopr/hopr.ini @@ -0,0 +1,58 @@ +!=============================================================================== ! +! OUTPUT +!=============================================================================== ! +ProjectName = box ! name of the project (used for filenames) +Debugvisu = T ! Write debug mesh to file +Logging = F ! Write log files + +!=============================================================================== ! +! MESH +!=============================================================================== ! +Mode =1 ! 1 Cartesian 2 gambit file 3 CGNS +nZones =1 ! number of zones +Corner =(/0.,0.,0.,,1.0,0.,0.,,1.0,1.0,0.,,0.,1.0,0.,,0.,0.,1.0,,1.0,0.,1.0,,1.0,1.0,1.0,,0.,1.0,1.0/) +nElems =(/5,5,5/) ! number of elements in each direction (30x30x30) +BCIndex =(/5,3,2,4,1,6/) ! Indices of UserDefinedBoundaries +elemtype =108 ! Elementform (108: Hexaeder) +useCurveds =F ! T if curved boundaries defined +SpaceQuandt =1. ! characteristic length of the mesh +ConformConnect=T + +!=============================================================================== ! +! NON-PERIODIC BOUNDARY CONDITIONS +!=============================================================================== ! +nUserDefinedBoundaries=6 +BoundaryName=BC_periodicx- ! Periodic (+vv1) +BoundaryType=(/4,0,0,0/) ! Periodic (+vv1) +BoundaryName=BC_periodicx+ ! Periodic (-vv1) +BoundaryType=(/4,0,0,0/) ! Periodic (-vv1) +BoundaryName=BC_periodicy- ! Periodic (+vv2) +BoundaryType=(/4,0,0,0/) ! Periodic (+vv2) +BoundaryName=BC_periodicy+ ! Periodic (-vv2) +BoundaryType=(/4,0,0,0/) ! Periodic (-vv2) +BoundaryName=BC_WALL +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_TOP +BoundaryType=(/4,0,0,0/) + + +! !=============================================================================== ! +! ! PERIODIC BOUNDARY CONDITIONS +! !=============================================================================== ! +! nUserDefinedBoundaries=6 +! BoundaryName=BC_periodicx- ! Periodic (+vv1) +! BoundaryType=(/1,0,0,1/) ! Periodic (+vv1) +! BoundaryName=BC_periodicx+ ! Periodic (-vv1) +! BoundaryType=(/1,0,0,-1/) ! Periodic (-vv1) +! BoundaryName=BC_periodicy- ! Periodic (+vv2) +! BoundaryType=(/1,0,0,2/) ! Periodic (+vv2) +! BoundaryName=BC_periodicy+ ! Periodic (-vv2) +! BoundaryType=(/1,0,0,-2/) ! Periodic (-vv2) +! BoundaryName=BC_WALL +! BoundaryType=(/4,0,0,0/) +! BoundaryName=BC_TOP +! BoundaryType=(/4,0,0,0/) +! +! nVV=2 +! VV=(/1.0 , 0. , 0./) +! VV=(/0. , 1.0 , 0./) diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/readme.md b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/readme.md new file mode 100644 index 000000000..a981ec2cc --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order/readme.md @@ -0,0 +1,9 @@ +# Photoionization in the volume (rectangle) for ray tracing with high-order refinement +- **Comparing**: the total number of real electrons in the system with a numerical ref. solution +* ray tracing + volume ionization reactions +* reference density in Electrons_ref.csv calculated with the old model and 1x1x1 emission region for volume see and 1e-3 J +* Particle emission due to photoionization of $`H_{2}`$ in a volume only (no surface emission) +* no deposition, no interpolation +* comparison of the number of emitted electrons with the reference solution (1 MPF and MPI=1) +* different MPF and number of MPI ranks are tested to yield the same result +* Note: Because the volume is exactly 1 cubic metre, the calculated electron density is exactly the number of real electrons in the system diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/DSMC.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/DSMC.ini new file mode 100644 index 000000000..f0b045264 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/DSMC.ini @@ -0,0 +1,71 @@ + +! =============================================================================== ! +! Species1, H2 +! =============================================================================== ! +Part-Species1-SpeciesName = H2 +Part-Species1-InteractionID = 2 +Part-Species1-Tref = 1000 +Part-Species1-dref = 2.68E-10 +Part-Species1-omega = 0.407 +Part-Species1-HeatOfFormation_K = 0.0 +Part-Species1-CharaTempVib = 6332.37 +Part-Species1-Ediss_eV = 4.47 +! =============================================================================== ! +! Species2, H +! =============================================================================== ! +Part-Species2-SpeciesName = H +Part-Species2-InteractionID = 1 +Part-Species2-Tref = 1000 +Part-Species2-dref = 2.581E-10 +Part-Species2-omega = 0.407 +Part-Species2-HeatOfFormation_K = 26159.76 +! =============================================================================== ! +! Species3, e +! =============================================================================== ! +Part-Species3-SpeciesName = electron +Part-Species3-InteractionID = 4 +Part-Species3-Tref = 1000 +Part-Species3-dref = 2.817920E-15 +Part-Species3-omega = 0.407 +! =============================================================================== ! +! Species4, H2Ion +! =============================================================================== ! +Part-Species4-SpeciesName = H2Ion1 +Part-Species4-InteractionID = 20 +Part-Species4-Tref = 1000 +Part-Species4-dref = 3.883E-10 +Part-Species4-omega = 0.407 +Part-Species4-CharaTempVib = 3341.01 +Part-Species4-Ediss_eV = 2.65 +Part-Species4-PreviousState = 1 +! =============================================================================== ! +! Species5, HIon +! =============================================================================== ! +Part-Species5-SpeciesName = HIon1 +Part-Species5-InteractionID = 10 +Part-Species5-Tref = 1000 +Part-Species5-dref = 3.912E-10 +Part-Species5-omega = 0.407 +Part-Species5-PreviousState = 2 + + + +! =============================================================================== ! +! Reactions +! =============================================================================== ! +DSMC-NumOfReactions = 2 + +! ---------------------------------------------------- +! Photo-ionization (electron species should be at the first or second position of the product array) +! ---------------------------------------------------- +! Reaction 1 | H2 + photon --> H2Ion + e +DSMC-Reaction1-ReactionModel = phIon +DSMC-Reaction1-Reactants = (/1,0,0/) +DSMC-Reaction1-Products = (/4,3,0,0/) +DSMC-Reaction1-CrossSection = 4.84E-24 + +! Reaction 2 | H2 + photon --> H + HIon + e +DSMC-Reaction2-ReactionModel = phIon +DSMC-Reaction2-Reactants = (/1,0,0/) +DSMC-Reaction2-Products = (/2,3,5,0/) +DSMC-Reaction2-CrossSection = 8.3E-25 diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/Electronic-State-Database.h5 b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/Electronic-State-Database.h5 new file mode 100644 index 000000000..9e335f4b5 Binary files /dev/null and b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/Electronic-State-Database.h5 differ diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/Electrons_ref.csv b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/Electrons_ref.csv new file mode 100644 index 000000000..8ccf38709 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/Electrons_ref.csv @@ -0,0 +1,22 @@ +"electrons" +0.0000000000000000E+000 +0.5099999999999998E+008 +0.3099999999999999E+009 +0.1377999999999999E+010 +0.4912999999999998E+010 +0.1431799999999999E+011 +0.3443899999999998E+011 +0.6904099999999997E+011 +0.1168840000000000E+012 +0.1700699999999999E+012 +0.2176069999999999E+012 +0.2517669999999999E+012 +0.2715039999999999E+012 +0.2806709999999999E+012 +0.2840939999999999E+012 +0.2851209999999999E+012 +0.2853689999999999E+012 +0.2854169999999999E+012 +0.2854169999999999E+012 +0.2854169999999999E+012 +0.2854169999999999E+012 diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/XSec_Database_H2_Photoionization.h5 b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/XSec_Database_H2_Photoionization.h5 new file mode 100644 index 000000000..abef529f6 Binary files /dev/null and b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/XSec_Database_H2_Photoionization.h5 differ diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/analyze.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/analyze.ini new file mode 100644 index 000000000..3b15ada32 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/analyze.ini @@ -0,0 +1,8 @@ +! =================================================================================================================== +! compare column +! =================================================================================================================== +compare_column_file = PartAnalyze.csv ! data file name +compare_column_reference_file = Electrons_ref.csv ! data file name +compare_column_index = 9 ! column index for comparison +compare_column_tolerance_value = 15e9 ! tolerance (depends on machine accuracy and MPI) +compare_column_tolerance_type = absolute ! absolute or relative tolerance diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/command_line.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/command_line.ini new file mode 100644 index 000000000..73e8d46c3 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/command_line.ini @@ -0,0 +1,2 @@ +MPI = 1,2,5,8 +cmd_suffix = DSMC.ini diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/export.neu b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/export.neu new file mode 100644 index 000000000..ba1542012 --- /dev/null +++ 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29 32 30 96 95 92 + 91 +ENDOFSECTION + ELEMENT GROUP 2.4.6 +GROUP: 1 ELEMENTS: 40 MATERIAL: 0 NFLAGS: 0 + Block 1 + + + 1 2 3 4 5 6 7 8 9 10 + 11 12 13 14 15 16 17 18 19 20 + 21 22 23 24 25 26 27 28 29 30 + 31 32 33 34 35 36 37 38 39 40 +ENDOFSECTION + ELEMENT GROUP 2.4.6 +GROUP: 2 ELEMENTS: 9 MATERIAL: 0 NFLAGS: 0 + Block 2 + + + 41 42 43 44 45 46 47 48 49 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + BC_TOP 1 1 0 6 + 38 4 6 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + BC_BOT 1 9 0 6 + 41 4 6 + 42 4 6 + 43 4 6 + 44 4 6 + 45 4 6 + 46 4 6 + 47 4 6 + 48 4 6 + 49 4 6 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + BC_XPLUS 1 16 0 6 + 34 4 4 + 31 4 4 + 28 4 4 + 38 4 4 + 7 4 4 + 4 4 4 + 1 4 4 + 16 4 4 + 13 4 4 + 10 4 4 + 25 4 4 + 22 4 4 + 19 4 4 + 41 4 2 + 44 4 2 + 47 4 2 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + BC_XMINUS 1 16 0 6 + 30 4 2 + 33 4 2 + 36 4 2 + 38 4 2 + 3 4 2 + 6 4 2 + 9 4 2 + 12 4 2 + 15 4 2 + 18 4 2 + 21 4 2 + 24 4 2 + 27 4 2 + 49 4 4 + 46 4 4 + 43 4 4 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + BC_YMINUS 1 16 0 6 + 36 4 3 + 35 4 3 + 34 4 3 + 40 4 3 + 19 4 6 + 20 4 6 + 21 4 6 + 22 4 6 + 23 4 6 + 24 4 6 + 25 4 6 + 26 4 6 + 27 4 6 + 43 4 3 + 42 4 3 + 41 4 3 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + BC_YPLUS 1 16 0 6 + 28 4 1 + 29 4 1 + 30 4 1 + 39 4 1 + 1 4 5 + 4 4 5 + 7 4 5 + 2 4 5 + 5 4 5 + 8 4 5 + 3 4 5 + 6 4 5 + 9 4 5 + 47 4 1 + 48 4 1 + 49 4 1 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + cfd_bc 1 1 0 0 51 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + cfd_bc 2 1 0 0 51 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + cfd_bc 3 1 0 0 51 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + cfd_bc 4 1 0 0 51 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + cfd_bc 5 1 0 0 51 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + cfd_bc 6 1 0 0 51 +ENDOFSECTION diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/externals.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/externals.ini new file mode 100644 index 000000000..a1a4a4745 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/externals.ini @@ -0,0 +1,6 @@ +MPI = 1 +externalbinary = ./hopr/build/bin/hopr!, ./bin/piclas2vtk ! Relative binary path in build directory +externaldirectory = hopr.ini !, parameter.ini ! Directory name, where the files are located for the external tool reggie +externalruntime = pre !, post ! Run after piclas is completed (post: after, pre: before) +cmd_suffix = !, RadTrans_Cylinder_2D_RadiationState.h5 ! Suffix for the binary execution +!nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/hopr.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/hopr.ini new file mode 100644 index 000000000..85283bea6 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/hopr.ini @@ -0,0 +1,26 @@ +!=============================================================================== ! +! OUTPUT +!=============================================================================== ! +ProjectName = mesh_cubitDebug ! name of the project (used for filenames) +Debugvisu = T +!=============================================================================== ! +! MESH +!=============================================================================== ! +FileName = export.neu ! name of mesh file as exported from grid generator +Mode = 2 ! 1 Cartesian 2 gambit file 3 CGNS +meshscale = 0.001 +!=============================================================================== ! +! BOUNDARY CONDITIONS +!=============================================================================== ! +BoundaryName = BC_TOP +BoundaryType = (/4,0,0,0/) +BoundaryName = BC_BOT +BoundaryType = (/4,0,0,0/) +BoundaryName = BC_XMINUS +BoundaryType = (/4,0,0,0/) +BoundaryName = BC_XPLUS +BoundaryType = (/4,0,0,0/) +BoundaryName = BC_YMINUS +BoundaryType = (/4,0,0,0/) +BoundaryName = BC_YPLUS +BoundaryType = (/4,0,0,0/) diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/parameter.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/parameter.ini new file mode 100644 index 000000000..61ab48584 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/parameter.ini @@ -0,0 +1,161 @@ +! =============================================================================== ! +! POSTI +! =============================================================================== ! +VisuParticles = T +TimeStampLength = 21 +! =============================================================================== ! +! VARIABLES +! =============================================================================== ! +CFLscale = 0.2 +IniExactFunc = 0 +N = 1,2,3,4 +RayTracing-NMax = 1,2,3,4 +NVisu = 1,2,3,4 +NodeTypeVisu = VISU_INNER + +DoLoadBalance = T +Load-DeviationThreshold = 0.001 +LoadBalanceMaxSteps = 20 +DoInitialAutoRestart = T +!nocrosscombination:N,RayTracing-NMax,NVisu, RayTracing-nSurfSample,Part-Boundary$-PhotonSpecularReflection,Part-Boundary$-PhotonEnACC,RayTracing-PowerDensity +nocrosscombination:N,RayTracing-NMax,NVisu,UsePhotonTriaTracking,RayTracing-nSurfSample,Part-Boundary$-PhotonSpecularReflection,Part-Boundary$-PhotonEnACC,RayTracing-PowerDensity +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = mesh_cubitDebug_mesh.h5 +Logging = F +WriteErrorFiles = F +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +TrackingMethod = triatracking +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = photoionization +IterDisplayStep = 1 +Part-AnalyzeStep = 1 + +CalcNumSpec = T +CalcNumDens = T + +!CheckExchangeProcs = F ! deactivate the asymmetric communicator check +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +ManualTimeStep = 5.0E-9 +tend = 100e-9 +Analyze_dt = 100e-9 + +PIC-DoDeposition = F + +PIC-DoInterpolation = F +Part-LorentzType = 0 + +epsCG = 1e-2 +! =============================================================================== ! +! DSMC +! =============================================================================== ! +UseDSMC = T +Particles-DSMC-CollisMode = 3 +Part-NumberOfRandomSeeds = 0 +Particles-HaloEpsVelo = 3E7 + +Particles-CollXSec-Database = XSec_Database_H2_Photoionization.h5 + +Particles-DSMC-ElectronicModel = 1 +Particles-DSMCElectronicDatabase = Electronic-State-Database.h5 +EpsMergeElectronicState = 1E-2 +Part-Species$-ElecRelaxProb = 1. +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-nSpecies = 5 +Part-nBounds = 6 + +Part-Boundary1-SourceName = BC_TOP +Part-Boundary1-Condition = reflective +Part-Boundary1-PhotonEnACC = 1.0 ! Photon inlet BC must always be absorbing + +Part-Boundary2-SourceName = BC_BOT +Part-Boundary2-Condition = reflective + +Part-Boundary3-SourceName = BC_XMINUS +Part-Boundary3-Condition = reflective + +Part-Boundary4-SourceName = BC_XPLUS +Part-Boundary4-Condition = reflective + +Part-Boundary5-SourceName = BC_YMINUS +Part-Boundary5-Condition = reflective + +Part-Boundary6-SourceName = BC_YPLUS +Part-Boundary6-Condition = reflective + + +Part-FIBGMdeltas = (/ 1.0 , 1.0 , 1.0 /) +Part-FactorFIBGM = (/ 5 , 5 , 5 /) + +Part-Boundary$-BoundaryParticleOutput = T +Part-Boundary$-PhotonSpecularReflection = T , F , T , F ! F: diffuse with PhotonEnACC , T: perfect mirror +Part-Boundary$-PhotonEnACC = 1e-9 , 1.0 , 1e-9 , 1.0 ! 1: fully absorb, 1e-9: reflect all (double energy in volume) +! =============================================================================== ! +! Ray Tracing +! =============================================================================== ! +UseRayTracing = T +UsePhotonTriaTracking = F,T,T,F +RayTracing-nSurfSample= 1,2,5,10 +RayTracing-NumRays = 5000 +!RayTracing-NumRays = 5000000 +RayTracing-PartBound = 1 ! -> iBC: 6 +PhotonModeBPO = 1 ! Debugging output: vectors +RayTracing-VolRefineMode = 1 ! Volumetric refinement +RayTracing-VolRefineModeZ = 1000. + +RayTracing-PulseDuration = 15e-9 +RayTracing-WaveLength = 10e-9 +RayTracing-PowerDensity = 0.5 , 1.0 , 0.5 , 1.0 +RayTracing-RepetitionRate = 1000 +RayTracing-RayDirection = (/ 0. , 0.0 , -1.0 /) +!RayTracing-RayDirection = (/ 0. , 0.5 , -1.0 /) +! =============================================================================== ! +! Weighting Factor +! =============================================================================== ! +Part-Species$-MacroParticleFactor = 0.1 + +! =============================================================================== ! +! Species1 | H2 +! =============================================================================== ! +Part-Species1-MassIC = 3.348E-27 +Part-Species1-ChargeIC = 0.0 + +Part-Species1-nInits = 1 + +Part-Species1-Init1-velocityDistribution = maxwell_lpn +Part-Species1-Init1-SpaceIC = background +Part-Species1-Init1-VeloIC = 0. +Part-Species1-Init1-PartDensity = 10.0e20 +Part-Species1-Init1-VeloVecIC = (/0.,1.,0./) +Part-Species1-Init1-MWTemperatureIC = 300. +Part-Species1-Init1-TempVib = 300. +Part-Species1-Init1-TempRot = 300. +Part-Species1-Init1-TempElec = 300. +! =============================================================================== ! +! Species2 | H +! =============================================================================== ! +Part-Species2-MassIC = 1.674E-27 +Part-Species2-ChargeIC = 0.0 +! =============================================================================== ! +! Species3 | e +! =============================================================================== ! +Part-Species3-MassIC = 9.11E-31 +Part-Species3-ChargeIC = -1.60217653E-19 +! =============================================================================== ! +! Species4 | H2Ion +! =============================================================================== ! +Part-Species4-MassIC = 3.3470890E-27 +Part-Species4-ChargeIC = 1.60217653E-19 +! =============================================================================== ! +! Species5 | HIon +! =============================================================================== ! +Part-Species5-MassIC = 1.673089E-27 +Part-Species5-ChargeIC = 1.60217653E-19 diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/readme.md b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/readme.md new file mode 100644 index 000000000..b3e6719e3 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1/readme.md @@ -0,0 +1,13 @@ +# Photoionization in the volume (rectangle) for ray tracing with high-order refinement and bilinear tracking +- **Comparing**: the total number of real electrons in the system with a numerical ref. solution +* convert cubit mesh with hopr to .h5 +* ray tracing + volume ionization reactions +* reference density in Electrons_ref.csv calculated with the old model and 1x1x1 emission region for volume see and 1e-3 J + * the size of the domain in this example is 1mm x 1mm x 1.33 mm, which is much smaller than the other reggies with 1m3 simulation + size, however, the resulting density must be the same as the irradiation is the same, just on a smaller scale + * the MPF is therefore chosen much smaller: MPF=0.01 +* Particle emission due to photoionization of $`H_{2}`$ in a volume only (no surface emission) +* no deposition, no interpolation +* comparison of the number of emitted electrons with the reference solution (1 MPF and MPI=1) +* different MPF and number of MPI ranks are tested to yield the same result +* Note: Because the volume is exactly 1 cubic metre, the calculated electron density is exactly the number of real electrons in the system diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/DSMC.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/DSMC.ini new file mode 100644 index 000000000..f0b045264 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/DSMC.ini @@ -0,0 +1,71 @@ + +! =============================================================================== ! +! Species1, H2 +! =============================================================================== ! +Part-Species1-SpeciesName = H2 +Part-Species1-InteractionID = 2 +Part-Species1-Tref = 1000 +Part-Species1-dref = 2.68E-10 +Part-Species1-omega = 0.407 +Part-Species1-HeatOfFormation_K = 0.0 +Part-Species1-CharaTempVib = 6332.37 +Part-Species1-Ediss_eV = 4.47 +! =============================================================================== ! +! Species2, H +! =============================================================================== ! +Part-Species2-SpeciesName = H +Part-Species2-InteractionID = 1 +Part-Species2-Tref = 1000 +Part-Species2-dref = 2.581E-10 +Part-Species2-omega = 0.407 +Part-Species2-HeatOfFormation_K = 26159.76 +! =============================================================================== ! +! Species3, e +! =============================================================================== ! +Part-Species3-SpeciesName = electron +Part-Species3-InteractionID = 4 +Part-Species3-Tref = 1000 +Part-Species3-dref = 2.817920E-15 +Part-Species3-omega = 0.407 +! =============================================================================== ! +! Species4, H2Ion +! =============================================================================== ! +Part-Species4-SpeciesName = H2Ion1 +Part-Species4-InteractionID = 20 +Part-Species4-Tref = 1000 +Part-Species4-dref = 3.883E-10 +Part-Species4-omega = 0.407 +Part-Species4-CharaTempVib = 3341.01 +Part-Species4-Ediss_eV = 2.65 +Part-Species4-PreviousState = 1 +! =============================================================================== ! +! Species5, HIon +! =============================================================================== ! +Part-Species5-SpeciesName = HIon1 +Part-Species5-InteractionID = 10 +Part-Species5-Tref = 1000 +Part-Species5-dref = 3.912E-10 +Part-Species5-omega = 0.407 +Part-Species5-PreviousState = 2 + + + +! =============================================================================== ! +! Reactions +! =============================================================================== ! +DSMC-NumOfReactions = 2 + +! ---------------------------------------------------- +! Photo-ionization (electron species should be at the first or second position of the product array) +! ---------------------------------------------------- +! Reaction 1 | H2 + photon --> H2Ion + e +DSMC-Reaction1-ReactionModel = phIon +DSMC-Reaction1-Reactants = (/1,0,0/) +DSMC-Reaction1-Products = (/4,3,0,0/) +DSMC-Reaction1-CrossSection = 4.84E-24 + +! Reaction 2 | H2 + photon --> H + HIon + e +DSMC-Reaction2-ReactionModel = phIon +DSMC-Reaction2-Reactants = (/1,0,0/) +DSMC-Reaction2-Products = (/2,3,5,0/) +DSMC-Reaction2-CrossSection = 8.3E-25 diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/Electronic-State-Database.h5 b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/Electronic-State-Database.h5 new file mode 100644 index 000000000..9e335f4b5 Binary files /dev/null and b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/Electronic-State-Database.h5 differ diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/Electrons_ref.csv b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/Electrons_ref.csv new file mode 100644 index 000000000..8ccf38709 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/Electrons_ref.csv @@ -0,0 +1,22 @@ +"electrons" +0.0000000000000000E+000 +0.5099999999999998E+008 +0.3099999999999999E+009 +0.1377999999999999E+010 +0.4912999999999998E+010 +0.1431799999999999E+011 +0.3443899999999998E+011 +0.6904099999999997E+011 +0.1168840000000000E+012 +0.1700699999999999E+012 +0.2176069999999999E+012 +0.2517669999999999E+012 +0.2715039999999999E+012 +0.2806709999999999E+012 +0.2840939999999999E+012 +0.2851209999999999E+012 +0.2853689999999999E+012 +0.2854169999999999E+012 +0.2854169999999999E+012 +0.2854169999999999E+012 +0.2854169999999999E+012 diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/XSec_Database_H2_Photoionization.h5 b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/XSec_Database_H2_Photoionization.h5 new file mode 100644 index 000000000..abef529f6 Binary files /dev/null and b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/XSec_Database_H2_Photoionization.h5 differ diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/analyze.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/analyze.ini new file mode 100644 index 000000000..2704b1816 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/analyze.ini @@ -0,0 +1,8 @@ +! =================================================================================================================== +! compare column +! =================================================================================================================== +compare_column_file = PartAnalyze.csv ! data file name +compare_column_reference_file = Electrons_ref.csv ! data file name +compare_column_index = 9 ! column index for comparison +compare_column_tolerance_value = 12e9 ! tolerance (depends on machine accuracy and MPI) +compare_column_tolerance_type = absolute ! absolute or relative tolerance diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/command_line.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/command_line.ini new file mode 100644 index 000000000..73e8d46c3 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/command_line.ini @@ -0,0 +1,2 @@ +MPI = 1,2,5,8 +cmd_suffix = DSMC.ini diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/export_periodic.neu 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0 0 51 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + cfd_bc 4 1 0 0 51 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + cfd_bc 5 1 0 0 51 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + cfd_bc 6 1 0 0 51 +ENDOFSECTION diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/externals.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/externals.ini new file mode 100644 index 000000000..a1a4a4745 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/externals.ini @@ -0,0 +1,6 @@ +MPI = 1 +externalbinary = ./hopr/build/bin/hopr!, ./bin/piclas2vtk ! Relative binary path in build directory +externaldirectory = hopr.ini !, parameter.ini ! Directory name, where the files are located for the external tool reggie +externalruntime = pre !, post ! Run after piclas is completed (post: after, pre: before) +cmd_suffix = !, RadTrans_Cylinder_2D_RadiationState.h5 ! Suffix for the binary execution +!nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/hopr.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/hopr.ini new file mode 100644 index 000000000..ed08284ce --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/hopr.ini @@ -0,0 +1,29 @@ +!=============================================================================== ! +! OUTPUT +!=============================================================================== ! +ProjectName = mesh_cubitDebug_periodic ! name of the project (used for filenames) +Debugvisu = T +!=============================================================================== ! +! MESH +!=============================================================================== ! +FileName = export_periodic.neu ! name of mesh file as exported from grid generator +Mode = 2 ! 1 Cartesian 2 gambit file 3 CGNS +meshscale = 0.001 +!=============================================================================== ! +! BOUNDARY CONDITIONS +!=============================================================================== ! +BoundaryName=BC_TOP +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_BOT +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_XMINUS +BoundaryType=(/1,0,0,1/) +BoundaryName=BC_XPLUS +BoundaryType=(/1,0,0,-1/) +BoundaryName=BC_YMINUS +BoundaryType=(/1,0,0,2/) +BoundaryName=BC_YPLUS +BoundaryType=(/1,0,0,-2/) + +vv=(/0.002,0.,0./) +vv=(/0.,0.002,0./) \ No newline at end of file diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/parameter.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/parameter.ini new file mode 100644 index 000000000..28e20255d --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/parameter.ini @@ -0,0 +1,166 @@ +! =============================================================================== ! +! POSTI +! =============================================================================== ! +VisuParticles = T +TimeStampLength = 21 +! =============================================================================== ! +! VARIABLES +! =============================================================================== ! +CFLscale = 0.2 +IniExactFunc = 0 +N = 1!,2,3,4 +RayTracing-NMax = 1!,2,3,4 +NVisu = 1!,2,3,4 +NodeTypeVisu = VISU_INNER + +DoLoadBalance = T +Load-DeviationThreshold = 0.001 +LoadBalanceMaxSteps = 20 +DoInitialAutoRestart = T +nocrosscombination:UsePhotonTriaTracking,RayTracing-nSurfSample,Part-Boundary$-PhotonSpecularReflection,Part-Boundary$-PhotonEnACC,RayTracing-PowerDensity +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = mesh_cubitDebug_periodic_mesh.h5 +Logging = F +WriteErrorFiles = F +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +TrackingMethod = triatracking +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = photoionization +IterDisplayStep = 10 +Part-AnalyzeStep = 1 + +CalcNumSpec = T +CalcNumDens = T + +!CheckExchangeProcs = F ! deactivate the asymmetric communicator check +CalcPartBalance = T +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +ManualTimeStep = 5.0E-9 +tend = 100e-9 +Analyze_dt = 100e-9 + +PIC-DoDeposition = F + +PIC-DoInterpolation = F +Part-LorentzType = 0 + +epsCG = 1e-2 +! =============================================================================== ! +! DSMC +! =============================================================================== ! +UseDSMC = T +Particles-DSMC-CollisMode = 3 +Part-NumberOfRandomSeeds = 0 +Particles-HaloEpsVelo = 3E7 + +Particles-CollXSec-Database = XSec_Database_H2_Photoionization.h5 + +Particles-DSMC-ElectronicModel = 1 +Particles-DSMCElectronicDatabase = Electronic-State-Database.h5 +EpsMergeElectronicState = 1E-2 +Part-Species$-ElecRelaxProb = 1. +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-nSpecies = 5 +Part-nBounds = 6 + +Part-Boundary1-SourceName = BC_TOP +Part-Boundary1-Condition = reflective +Part-Boundary1-PhotonEnACC = 1.0 ! Photon inlet BC must always be absorbing + +Part-Boundary2-SourceName = BC_BOT +Part-Boundary2-Condition = reflective + +Part-Boundary3-SourceName = BC_XMINUS +Part-Boundary3-Condition = periodic + +Part-Boundary4-SourceName = BC_XPLUS +Part-Boundary4-Condition = periodic + +Part-Boundary5-SourceName = BC_YMINUS +Part-Boundary5-Condition = periodic + +Part-Boundary6-SourceName = BC_YPLUS +Part-Boundary6-Condition = periodic + +Part-nPeriodicVectors = 2 + +Part-FIBGMdeltas = (/ 2.0e-3 , 2.0e-3 , 0.00133 /) +Part-FactorFIBGM = (/ 1. , 1. , 1. /) + +Part-Boundary$-BoundaryParticleOutput = T +Part-Boundary$-PhotonSpecularReflection = T , F , T , F ! F: diffuse with PhotonEnACC , T: perfect mirror +Part-Boundary$-PhotonEnACC = 1e-9 , 1.0 , 1e-9 , 1.0 ! 1: fully absorb, 1e-9: reflect all (double energy in volume) +! =============================================================================== ! +! Ray Tracing +! =============================================================================== ! +UseRayTracing = T +UsePhotonTriaTracking = T,F,F,T +RayTracing-nSurfSample= 1,2,5,10 +RayTracing-NumRays = 5000 +!RayTracing-NumRays = 5000000 +RayTracing-PartBound = 1 ! -> iBC: 6 +PhotonModeBPO = 1 ! Debugging output: vectors +RayTracing-VolRefineMode = 1 ! Volumetric refinement +RayTracing-VolRefineModeZ = 1000. + +RayTracing-PulseDuration = 15e-9 +RayTracing-WaveLength = 10e-9 +! ATTENTION: This values is changed due to the increased optical path through the domain +! The adjusted value reduces the input energy back to the original value for perpendicular irradiation +! | Enhancement factor for energy deposited in the volume [-] | 1.17720111668984E+000 | CALCUL. | +! When reflection is 100%, the optical path is doubled, hence, the energy is halved again +RayTracing-PowerDensity = 0.424736260364707, 0.849472520729414, 0.424736260364707, 0.849472520729414 + +RayTracing-RepetitionRate = 1000 +RayTracing-RayDirection = (/ 0.25 , 0.5 , -0.9 /) +! =============================================================================== ! +! Weighting Factor +! =============================================================================== ! +Part-Species$-MacroParticleFactor = 0.1 + +! =============================================================================== ! +! Species1 | H2 +! =============================================================================== ! +Part-Species1-MassIC = 3.348E-27 +Part-Species1-ChargeIC = 0.0 + +Part-Species1-nInits = 1 + +Part-Species1-Init1-velocityDistribution = maxwell_lpn +Part-Species1-Init1-SpaceIC = background +Part-Species1-Init1-VeloIC = 0. +Part-Species1-Init1-PartDensity = 10.0e20 +Part-Species1-Init1-VeloVecIC = (/0.,1.,0./) +Part-Species1-Init1-MWTemperatureIC = 300. +Part-Species1-Init1-TempVib = 300. +Part-Species1-Init1-TempRot = 300. +Part-Species1-Init1-TempElec = 300. +! =============================================================================== ! +! Species2 | H +! =============================================================================== ! +Part-Species2-MassIC = 1.674E-27 +Part-Species2-ChargeIC = 0.0 +! =============================================================================== ! +! Species3 | e +! =============================================================================== ! +Part-Species3-MassIC = 9.11E-31 +Part-Species3-ChargeIC = -1.60217653E-19 +! =============================================================================== ! +! Species4 | H2Ion +! =============================================================================== ! +Part-Species4-MassIC = 3.3470890E-27 +Part-Species4-ChargeIC = 1.60217653E-19 +! =============================================================================== ! +! Species5 | HIon +! =============================================================================== ! +Part-Species5-MassIC = 1.673089E-27 +Part-Species5-ChargeIC = 1.60217653E-19 diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/readme.md b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/readme.md new file mode 100644 index 000000000..b3e6719e3 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_3to1_periodic/readme.md @@ -0,0 +1,13 @@ +# Photoionization in the volume (rectangle) for ray tracing with high-order refinement and bilinear tracking +- **Comparing**: the total number of real electrons in the system with a numerical ref. solution +* convert cubit mesh with hopr to .h5 +* ray tracing + volume ionization reactions +* reference density in Electrons_ref.csv calculated with the old model and 1x1x1 emission region for volume see and 1e-3 J + * the size of the domain in this example is 1mm x 1mm x 1.33 mm, which is much smaller than the other reggies with 1m3 simulation + size, however, the resulting density must be the same as the irradiation is the same, just on a smaller scale + * the MPF is therefore chosen much smaller: MPF=0.01 +* Particle emission due to photoionization of $`H_{2}`$ in a volume only (no surface emission) +* no deposition, no interpolation +* comparison of the number of emitted electrons with the reference solution (1 MPF and MPI=1) +* different MPF and number of MPI ranks are tested to yield the same result +* Note: Because the volume is exactly 1 cubic metre, the calculated electron density is exactly the number of real electrons in the system diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/DSMC.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/DSMC.ini new file mode 100644 index 000000000..f0b045264 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/DSMC.ini @@ -0,0 +1,71 @@ + +! =============================================================================== ! +! Species1, H2 +! =============================================================================== ! +Part-Species1-SpeciesName = H2 +Part-Species1-InteractionID = 2 +Part-Species1-Tref = 1000 +Part-Species1-dref = 2.68E-10 +Part-Species1-omega = 0.407 +Part-Species1-HeatOfFormation_K = 0.0 +Part-Species1-CharaTempVib = 6332.37 +Part-Species1-Ediss_eV = 4.47 +! =============================================================================== ! +! Species2, H +! =============================================================================== ! +Part-Species2-SpeciesName = H +Part-Species2-InteractionID = 1 +Part-Species2-Tref = 1000 +Part-Species2-dref = 2.581E-10 +Part-Species2-omega = 0.407 +Part-Species2-HeatOfFormation_K = 26159.76 +! =============================================================================== ! +! Species3, e +! =============================================================================== ! +Part-Species3-SpeciesName = electron +Part-Species3-InteractionID = 4 +Part-Species3-Tref = 1000 +Part-Species3-dref = 2.817920E-15 +Part-Species3-omega = 0.407 +! =============================================================================== ! +! Species4, H2Ion +! =============================================================================== ! +Part-Species4-SpeciesName = H2Ion1 +Part-Species4-InteractionID = 20 +Part-Species4-Tref = 1000 +Part-Species4-dref = 3.883E-10 +Part-Species4-omega = 0.407 +Part-Species4-CharaTempVib = 3341.01 +Part-Species4-Ediss_eV = 2.65 +Part-Species4-PreviousState = 1 +! =============================================================================== ! +! Species5, HIon +! =============================================================================== ! +Part-Species5-SpeciesName = HIon1 +Part-Species5-InteractionID = 10 +Part-Species5-Tref = 1000 +Part-Species5-dref = 3.912E-10 +Part-Species5-omega = 0.407 +Part-Species5-PreviousState = 2 + + + +! =============================================================================== ! +! Reactions +! =============================================================================== ! +DSMC-NumOfReactions = 2 + +! ---------------------------------------------------- +! Photo-ionization (electron species should be at the first or second position of the product array) +! ---------------------------------------------------- +! Reaction 1 | H2 + photon --> H2Ion + e +DSMC-Reaction1-ReactionModel = phIon +DSMC-Reaction1-Reactants = (/1,0,0/) +DSMC-Reaction1-Products = (/4,3,0,0/) +DSMC-Reaction1-CrossSection = 4.84E-24 + +! Reaction 2 | H2 + photon --> H + HIon + e +DSMC-Reaction2-ReactionModel = phIon +DSMC-Reaction2-Reactants = (/1,0,0/) +DSMC-Reaction2-Products = (/2,3,5,0/) +DSMC-Reaction2-CrossSection = 8.3E-25 diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/Electronic-State-Database.h5 b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/Electronic-State-Database.h5 new file mode 100644 index 000000000..9e335f4b5 Binary files /dev/null and b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/Electronic-State-Database.h5 differ diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/Electrons_ref.csv b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/Electrons_ref.csv new file mode 100644 index 000000000..8ccf38709 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/Electrons_ref.csv @@ -0,0 +1,22 @@ +"electrons" +0.0000000000000000E+000 +0.5099999999999998E+008 +0.3099999999999999E+009 +0.1377999999999999E+010 +0.4912999999999998E+010 +0.1431799999999999E+011 +0.3443899999999998E+011 +0.6904099999999997E+011 +0.1168840000000000E+012 +0.1700699999999999E+012 +0.2176069999999999E+012 +0.2517669999999999E+012 +0.2715039999999999E+012 +0.2806709999999999E+012 +0.2840939999999999E+012 +0.2851209999999999E+012 +0.2853689999999999E+012 +0.2854169999999999E+012 +0.2854169999999999E+012 +0.2854169999999999E+012 +0.2854169999999999E+012 diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/XSec_Database_H2_Photoionization.h5 b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/XSec_Database_H2_Photoionization.h5 new file mode 100644 index 000000000..abef529f6 Binary files /dev/null and b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/XSec_Database_H2_Photoionization.h5 differ diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/analyze.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/analyze.ini new file mode 100644 index 000000000..e3725f21b --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/analyze.ini @@ -0,0 +1,8 @@ +! =================================================================================================================== +! compare column +! =================================================================================================================== +compare_column_file = PartAnalyze.csv ! data file name +compare_column_reference_file = Electrons_ref.csv ! data file name +compare_column_index = 9 ! column index for comparison +compare_column_tolerance_value = 20e9 ! tolerance (depends on machine accuracy and MPI) +compare_column_tolerance_type = absolute ! absolute or relative tolerance diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/command_line.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/command_line.ini new file mode 100644 index 000000000..73e8d46c3 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/command_line.ini @@ -0,0 +1,2 @@ +MPI = 1,2,5,8 +cmd_suffix = DSMC.ini diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/export_split2hex.neu b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/export_split2hex.neu new file mode 100644 index 000000000..5c22e138a --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/export_split2hex.neu @@ -0,0 +1,14285 @@ + CONTROL INFO 2.4.6 +** GAMBIT NEUTRAL FILE +/media/nizenkov/storage/boltzplatz/Projects/Zeiss/012-SMT-Dinger-P23006-MEMS-Raytracing/3-TestCases/meshes/2023-08-25-M0X-Debug-Cubit-3to1/export_split2hex.neu +PROGRAM: Coreform_Cubit VERSION: 2023.4 + + NUMNP NELEM NGRPS NBSETS NDFCD NDFVL + 4865 4380 1 6 3 3 +ENDOFSECTION + NODAL COORDINATES 2.4.6 + 1 2.72274554279e-01 1.77953789918e-01 -7.14615628033e-01 + 2 1.54721719688e-01 1.07561337508e-01 -7.72307814017e-01 + 3 2.69814479792e-01 2.38374225005e-01 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+ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + BC_BOT 1 24 0 6 + 3 4 5 + 2 4 3 + 4 4 2 + 11 4 5 + 10 4 3 + 12 4 2 + 268 4 1 + 265 4 1 + 267 4 3 + 390 4 5 + 389 4 5 + 392 4 5 + 848 4 1 + 845 4 1 + 847 4 3 + 926 4 5 + 925 4 5 + 928 4 5 + 3850 4 5 + 3849 4 5 + 3852 4 5 + 3863 4 5 + 3862 4 3 + 3864 4 2 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + BC_XPLUS 1 39 0 6 + 45 4 4 + 46 4 4 + 47 4 4 + 73 4 4 + 74 4 4 + 75 4 4 + 141 4 4 + 142 4 4 + 143 4 4 + 170 4 5 + 169 4 5 + 172 4 5 + 206 4 5 + 205 4 5 + 208 4 5 + 226 4 5 + 225 4 5 + 228 4 5 + 275 4 5 + 274 4 3 + 276 4 2 + 363 4 5 + 362 4 3 + 364 4 2 + 698 4 5 + 697 4 5 + 700 4 5 + 2006 4 5 + 2005 4 5 + 2008 4 5 + 3679 4 5 + 3678 4 3 + 3680 4 2 + 4123 4 5 + 4122 4 3 + 4124 4 2 + 4311 4 5 + 4310 4 3 + 4312 4 2 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + BC_XMINUS 1 39 0 6 + 32 4 1 + 29 4 1 + 31 4 3 + 43 4 5 + 42 4 3 + 44 4 2 + 91 4 5 + 90 4 3 + 92 4 2 + 107 4 5 + 106 4 3 + 108 4 2 + 131 4 5 + 130 4 3 + 132 4 2 + 155 4 5 + 154 4 3 + 156 4 2 + 176 4 1 + 173 4 1 + 175 4 3 + 711 4 5 + 710 4 3 + 712 4 2 + 1134 4 5 + 1133 4 5 + 1136 4 5 + 1139 4 5 + 1138 4 3 + 1140 4 2 + 1551 4 5 + 1550 4 3 + 1552 4 2 + 2139 4 5 + 2138 4 3 + 2140 4 2 + 4280 4 1 + 4277 4 1 + 4279 4 3 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + BC_YMINUS 1 27 0 6 + 27 4 5 + 26 4 3 + 28 4 2 + 31 4 5 + 30 4 3 + 32 4 2 + 35 4 5 + 34 4 3 + 36 4 2 + 47 4 5 + 46 4 3 + 48 4 2 + 83 4 5 + 82 4 3 + 84 4 2 + 807 4 5 + 806 4 3 + 808 4 2 + 2686 4 5 + 2685 4 5 + 2688 4 5 + 3838 4 5 + 3837 4 5 + 3840 4 5 + 4067 4 5 + 4066 4 3 + 4068 4 2 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + BC_YPLUS 1 33 0 6 + 51 4 5 + 50 4 3 + 52 4 2 + 100 4 1 + 97 4 1 + 99 4 3 + 278 4 5 + 277 4 5 + 280 4 5 + 410 4 5 + 409 4 5 + 412 4 5 + 1121 4 4 + 1122 4 4 + 1123 4 4 + 2047 4 5 + 2046 4 3 + 2048 4 2 + 2404 4 1 + 2401 4 1 + 2403 4 3 + 2944 4 1 + 2941 4 1 + 2943 4 3 + 3428 4 1 + 3425 4 1 + 3427 4 3 + 3879 4 5 + 3878 4 3 + 3880 4 2 + 4334 4 5 + 4333 4 5 + 4336 4 5 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + cfd_bc 1 1 0 0 51 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + cfd_bc 2 1 0 0 51 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + cfd_bc 3 1 0 0 51 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + cfd_bc 4 1 0 0 51 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + cfd_bc 5 1 0 0 51 +ENDOFSECTION + BOUNDARY CONDITIONS 2.4.6 + cfd_bc 6 1 0 0 51 +ENDOFSECTION diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/externals.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/externals.ini new file mode 100644 index 000000000..a1a4a4745 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/externals.ini @@ -0,0 +1,6 @@ +MPI = 1 +externalbinary = ./hopr/build/bin/hopr!, ./bin/piclas2vtk ! Relative binary path in build directory +externaldirectory = hopr.ini !, parameter.ini ! Directory name, where the files are located for the external tool reggie +externalruntime = pre !, post ! Run after piclas is completed (post: after, pre: before) +cmd_suffix = !, RadTrans_Cylinder_2D_RadiationState.h5 ! Suffix for the binary execution +!nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/hopr.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/hopr.ini new file mode 100644 index 000000000..665392440 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/hopr.ini @@ -0,0 +1,28 @@ +!=============================================================================== ! +! OUTPUT +!=============================================================================== ! +ProjectName = mesh_cubitDebug_split2hex ! name of the project (used for filenames) +Debugvisu = T +!=============================================================================== ! +! MESH +!=============================================================================== ! +FileName = export_split2hex.neu ! name of mesh file as exported from grid generator +Mode = 2 ! 1 Cartesian 2 gambit file 3 CGNS +meshscale = 0.001 +!=============================================================================== ! +! BOUNDARY CONDITIONS +!=============================================================================== ! +BoundaryName=BC_TOP +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_BOT +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_XMINUS +BoundaryType=(/1,0,0,1/) +BoundaryName=BC_XPLUS +BoundaryType=(/1,0,0,-1/) +BoundaryName=BC_YMINUS +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_YPLUS +BoundaryType=(/4,0,0,0/) + +vv=(/0.001,0.,0./) \ No newline at end of file diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/mesh_cubitDebug_split2hex_mesh.h5 b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/mesh_cubitDebug_split2hex_mesh.h5 new file mode 100644 index 000000000..59f8c75e5 Binary files /dev/null and b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/mesh_cubitDebug_split2hex_mesh.h5 differ diff --git a/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/parameter.ini b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/parameter.ini new file mode 100644 index 000000000..62afece01 --- /dev/null +++ b/regressioncheck/NIG_Photoionization/volume_emission_rectangle_ray_trace_high-order_Cubit_split2hex_periodic/parameter.ini @@ -0,0 +1,170 @@ +! =============================================================================== ! +! POSTI +! =============================================================================== ! +VisuParticles = T +TimeStampLength = 21 +! =============================================================================== ! +! VARIABLES +! =============================================================================== ! +CFLscale = 0.2 +IniExactFunc = 0 +N = 1!,2,3,4 +RayTracing-NMax = 1!,2,3,4 +NVisu = 1!,2,3,4 +NodeTypeVisu = VISU_INNER + +DoLoadBalance = T +Load-DeviationThreshold = 0.001 +LoadBalanceMaxSteps = 20 +DoInitialAutoRestart = T +nocrosscombination:UsePhotonTriaTracking,RayTracing-nSurfSample,Part-Boundary$-PhotonSpecularReflection,Part-Boundary$-PhotonEnACC,RayTracing-PowerDensity +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = mesh_cubitDebug_split2hex_mesh.h5 +Logging = F +WriteErrorFiles = F +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +TrackingMethod = triatracking +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = photoionization +IterDisplayStep = 10 +Part-AnalyzeStep = 1 + +CalcNumSpec = T +CalcNumDens = T + +!CheckExchangeProcs = F ! deactivate the asymmetric communicator check +CalcPartBalance = T +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +ManualTimeStep = 5.0E-9 +tend = 100e-9 +Analyze_dt = 100e-9 + +PIC-DoDeposition = F + +PIC-DoInterpolation = F +Part-LorentzType = 0 + +epsCG = 1e-2 +! =============================================================================== ! +! DSMC +! =============================================================================== ! +UseDSMC = T +Particles-DSMC-CollisMode = 3 +Part-NumberOfRandomSeeds = 0 +Particles-HaloEpsVelo = 3E7 + +Particles-CollXSec-Database = XSec_Database_H2_Photoionization.h5 + +Particles-DSMC-ElectronicModel = 1 +Particles-DSMCElectronicDatabase = Electronic-State-Database.h5 +EpsMergeElectronicState = 1E-2 +Part-Species$-ElecRelaxProb = 1. +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-nSpecies = 5 +Part-nBounds = 6 + +Part-Boundary1-SourceName = BC_TOP +Part-Boundary1-Condition = reflective +Part-Boundary1-PhotonEnACC = 1.0 ! Photon inlet BC must always be absorbing + +Part-Boundary2-SourceName = BC_BOT +Part-Boundary2-Condition = reflective + +Part-Boundary3-SourceName = BC_XMINUS +Part-Boundary3-Condition = periodic + +Part-Boundary4-SourceName = BC_XPLUS +Part-Boundary4-Condition = periodic + +Part-Boundary5-SourceName = BC_YMINUS +Part-Boundary5-Condition = reflective +Part-Boundary5-PhotonSpecularReflection = T ! cannot be diffuse because this reduces the input energy +Part-Boundary5-PhotonEnACC = 1e-9 ! cannot be absorbing because this reduces the input energy + +Part-Boundary6-SourceName = BC_YPLUS +Part-Boundary6-Condition = reflective +Part-Boundary6-PhotonSpecularReflection = T ! cannot be diffuse because this reduces the input energy +Part-Boundary6-PhotonEnACC = 1e-9 ! cannot be absorbing because this reduces the input energy + +Part-nPeriodicVectors = 1 + +Part-FIBGMdeltas = (/ 1.0e-3 , 1.0e-3 , 0.00133 /) +Part-FactorFIBGM = (/ 1. , 1. , 1. /) + +Part-Boundary$-BoundaryParticleOutput = T +Part-Boundary$-PhotonSpecularReflection = T , F , T , F ! F: diffuse with PhotonEnACC , T: perfect mirror +Part-Boundary$-PhotonEnACC = 1e-9 , 1.0 , 1e-9 , 1.0 ! 1: fully absorb, 1e-9: reflect all (double energy in volume) +! =============================================================================== ! +! Ray Tracing +! =============================================================================== ! +UseRayTracing = T +UsePhotonTriaTracking = T,F,F,T +RayTracing-nSurfSample= 1,2,5,10 +RayTracing-NumRays = 5000 +!RayTracing-NumRays = 5000000 +RayTracing-PartBound = 1 ! -> iBC: 6 +PhotonModeBPO = 1 ! Debugging output: vectors +RayTracing-VolRefineMode = 1 ! Volumetric refinement +RayTracing-VolRefineModeZ = 1000. + +RayTracing-PulseDuration = 15e-9 +RayTracing-WaveLength = 10e-9 +! ATTENTION: This values is changed due to the increased optical path through the domain +! The adjusted value reduces the input energy back to the original value for perpendicular irradiation +! | Enhancement factor for energy deposited in the volume [-] | 1.17720111668984E+000 | CALCUL. | +! When reflection is 100%, the optical path is doubled, hence, the energy is halved again +RayTracing-PowerDensity = 0.424736260364707, 0.849472520729414, 0.424736260364707, 0.849472520729414 + +RayTracing-RepetitionRate = 1000 +RayTracing-RayDirection = (/ 0.25 , 0.5 , -0.9 /) +! =============================================================================== ! +! Weighting Factor +! =============================================================================== ! +Part-Species$-MacroParticleFactor = 0.1 + +! =============================================================================== ! +! Species1 | H2 +! =============================================================================== ! +Part-Species1-MassIC = 3.348E-27 +Part-Species1-ChargeIC = 0.0 + +Part-Species1-nInits = 1 + +Part-Species1-Init1-velocityDistribution = maxwell_lpn +Part-Species1-Init1-SpaceIC = background +Part-Species1-Init1-VeloIC = 0. +Part-Species1-Init1-PartDensity = 10.0e20 +Part-Species1-Init1-VeloVecIC = (/0.,1.,0./) +Part-Species1-Init1-MWTemperatureIC = 300. +Part-Species1-Init1-TempVib = 300. +Part-Species1-Init1-TempRot = 300. +Part-Species1-Init1-TempElec = 300. +! =============================================================================== ! +! Species2 | H +! =============================================================================== ! +Part-Species2-MassIC = 1.674E-27 +Part-Species2-ChargeIC = 0.0 +! =============================================================================== ! +! Species3 | e +! =============================================================================== ! +Part-Species3-MassIC = 9.11E-31 +Part-Species3-ChargeIC = -1.60217653E-19 +! =============================================================================== ! +! Species4 | H2Ion +! =============================================================================== ! +Part-Species4-MassIC = 3.3470890E-27 +Part-Species4-ChargeIC = 1.60217653E-19 +! =============================================================================== ! +! Species5 | HIon +! =============================================================================== ! +Part-Species5-MassIC = 1.673089E-27 +Part-Species5-ChargeIC = 1.60217653E-19 diff --git a/regressioncheck/NIG_Photoionization/volume_emission_vMPF/parameter.ini b/regressioncheck/NIG_Photoionization/volume_emission_vMPF/parameter.ini index 411137c04..fbc1ec06a 100644 --- a/regressioncheck/NIG_Photoionization/volume_emission_vMPF/parameter.ini +++ b/regressioncheck/NIG_Photoionization/volume_emission_vMPF/parameter.ini @@ -64,7 +64,6 @@ Particles-DSMC-ElecRelaxProb = 1. ! PARTICLES ! =============================================================================== ! Part-nSpecies = 7 -Part-maxParticleNumber = 5000000 Part-nBounds = 1 Part-Boundary1-SourceName = BC_open diff --git a/regressioncheck/NIG_Photoionization/volume_emission_vMPF/readme.md b/regressioncheck/NIG_Photoionization/volume_emission_vMPF/readme.md index b6dcf29ee..77f547f69 100644 --- a/regressioncheck/NIG_Photoionization/volume_emission_vMPF/readme.md +++ b/regressioncheck/NIG_Photoionization/volume_emission_vMPF/readme.md @@ -1,4 +1,5 @@ -# Photoionization: Volumetric Emission +# Photoionization in the volume with vMPF +- **Comparing**: the total number of real electrons in the system with an analytical expression and particle numbers for different MPFs * Particle emission due to photoionization of $`H_{2}`$ and $`N_{2}`$ in a volume only (no surface emission) * no deposition, no interpolation * comparison of the number of emitted electrons with the $`N_{2}^{+}`$ ions with a numerical solution diff --git a/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/RadTrans_Cylinder_2D_reference_RadiationState.h5 b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/RadTrans_Cylinder_2D_reference_RadiationState.h5 new file mode 100644 index 000000000..f3a73a610 Binary files /dev/null and b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/RadTrans_Cylinder_2D_reference_RadiationState.h5 differ diff --git a/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/analyze.ini b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/analyze.ini new file mode 100644 index 000000000..271cf3683 --- /dev/null +++ b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/analyze.ini @@ -0,0 +1,7 @@ +! hdf5 diff +h5diff_file = RadTrans_Cylinder_2D_RadiationState.h5 +h5diff_reference_file = RadTrans_Cylinder_2D_reference_RadiationState.h5 +h5diff_data_set = ElemData +h5diff_tolerance_value = 15.0e-2 +h5diff_tolerance_type = relative +h5diff_max_differences = 3 diff --git a/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/command_line.ini b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/command_line.ini new file mode 100644 index 000000000..ad5e9710e --- /dev/null +++ b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/command_line.ini @@ -0,0 +1 @@ +MPI=1,2,3,6 diff --git a/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/externals.ini b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/externals.ini new file mode 100644 index 000000000..ca895db8f --- /dev/null +++ b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/externals.ini @@ -0,0 +1,6 @@ +MPI = 1 +externalbinary = ./hopr/build/bin/hopr, ./bin/piclas2vtk ! Relative binary path in build directory +externaldirectory = hopr.ini , parameter.ini ! Directory name, where the files are located for the external tool reggie +externalruntime = pre , post ! Run after piclas is completed (post: after, pre: before) +cmd_suffix = , RadTrans_Cylinder_2D_RadiationState.h5 ! Suffix for the binary execution +nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix diff --git a/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/hopr.ini b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/hopr.ini new file mode 100644 index 000000000..c94c4dd4f --- /dev/null +++ b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/hopr.ini @@ -0,0 +1,66 @@ +!================================================================================================================================= ! +! OUTPUT +!================================================================================================================================= ! + ProjectName = cylinder_2D_doublemortars ! Name of output files + Debugvisu = T ! Write files for Visualization of the mesh and boundary conditions (tecplot ascii) + +!================================================================================================================================= ! +! MESH +!================================================================================================================================= ! + Mode =1 ! Mode for Cartesian boxes + nZones =6 ! number of boxes + + + Corner =(/-0.02,0.,-0.02 ,,0.00,0.,-0.02 ,,0.00,0.8,-0.02 ,,-0.02,0.8,-0.02 ,,-0.02,0.,0.02 ,,0.00,0.,0.02 ,,0.00,0.8,0.02 ,,-0.02,0.8,0.02/) + ! Corner node positions: (/ x_1,y_1,z_1, x_2,y_2,z_2,..... , x_8,y_8,z_8/) + nElems =(/1,20,1/) ! number of elements in each direction + BCIndex =(/3,1,0,0,2,3/) ! Indices of Boundary Conditions for six Boundary Faces (z-,y-,x+,y+,x-,z+) + elemtype =108 ! element type (104: Tetrahedra, 105: pyramid, 106:prism, 108: Hexahedral) + + + Corner =(/-0.02,0.8,-0.02 ,,0.00,0.8,-0.02 ,,0.00,0.9,-0.02 ,,-0.02,0.9,-0.02 ,,-0.02,0.8,0.02 ,,0.00,0.8,0.02 ,,0.00,0.9,0.02 ,,-0.02,0.9,0.02/) + ! Corner node positions: (/ x_1,y_1,z_1, x_2,y_2,z_2,..... , x_8,y_8,z_8/) + nElems =(/1,5,1/) ! number of elements in each direction + BCIndex =(/3,0,0,0,2,3/) ! Indices of Boundary Conditions for six Boundary Faces (z-,y-,x+,y+,x-,z+) + elemtype =108 ! element type (104: Tetrahedra, 105: pyramid, 106:prism, 108: Hexahedral) + + + Corner =(/-0.02,0.9,-0.02 ,,0.00,0.9,-0.02 ,,0.00,1.,-0.02 ,,-0.02,1.,-0.02 ,,-0.02,0.9,0.02 ,,0.00,0.9,0.02 ,,0.00,1.,0.02 ,,-0.02,1.,0.02/) + ! Corner node positions: (/ x_1,y_1,z_1, x_2,y_2,z_2,..... , x_8,y_8,z_8/) + nElems =(/2,10,1/) ! number of elements in each direction + BCIndex =(/3,0,0,4,2,3/) ! Indices of Boundary Conditions for six Boundary Faces (z-,y-,x+,y+,x-,z+) + elemtype =108 ! element type (104: Tetrahedra, 105: pyramid, 106:prism, 108: Hexahedral) + + + Corner =(/0.,0.,-0.02 ,,0.02,0.,-0.02 ,,0.02,0.8,-0.02 ,,0.,0.8,-0.02 ,,0.,0.,0.02 ,,0.02,0.,0.02 ,,0.02,0.8,0.02 ,,0.,0.8,0.02/) + ! Corner node positions: (/ x_1,y_1,z_1, x_2,y_2,z_2,..... , x_8,y_8,z_8/) + nElems =(/1,40,1/) ! number of elements in each direction + BCIndex =(/3,1,2,0,0,3/) ! Indices of Boundary Conditions for six Boundary Faces (z-,y-,x+,y+,x-,z+) + elemtype =108 ! element type (104: Tetrahedra, 105: pyramid, 106:prism, 108: Hexahedral) + + + Corner =(/0.,0.8,-0.02 ,,0.02,0.8,-0.02 ,,0.02,0.9,-0.02 ,,0.,0.9,-0.02 ,,0.,0.8,0.02 ,,0.02,0.8,0.02 ,,0.02,0.9,0.02 ,,0.,0.9,0.02/) + ! Corner node positions: (/ x_1,y_1,z_1, x_2,y_2,z_2,..... , x_8,y_8,z_8/) + nElems =(/2,10,1/) ! number of elements in each direction + BCIndex =(/3,0,2,0,0,3/) ! Indices of Boundary Conditions for six Boundary Faces (z-,y-,x+,y+,x-,z+) + elemtype =108 ! element type (104: Tetrahedra, 105: pyramid, 106:prism, 108: Hexahedral) + + + Corner =(/0.,0.9,-0.02 ,,0.02,0.9,-0.02 ,,0.02,1.,-0.02 ,,0.,1.,-0.02 ,,-0.,0.9,0.02 ,,0.02,0.9,0.02 ,,0.02,1.,0.02 ,,0.,1.,0.02/) + ! Corner node positions: (/ x_1,y_1,z_1, x_2,y_2,z_2,..... , x_8,y_8,z_8/) + nElems =(/4,20,1/) ! number of elements in each direction + BCIndex =(/3,0,2,4,0,3/) ! Indices of Boundary Conditions for six Boundary Faces (z-,y-,x+,y+,x-,z+) + elemtype =108 ! element type (104: Tetrahedra, 105: pyramid, 106:prism, 108: Hexahedral) + + +!================================================================================================================================= ! +! BOUNDARY CONDITIONS +!================================================================================================================================= ! + BoundaryName=BC_SYM ! BC index 1 (from position in parameterfile) + BoundaryType=(/4,0,0,0/) ! (/ Type, curveIndex, State, alpha /) + BoundaryName=BC_WALL ! BC index 2 (from position in parameterfile) + BoundaryType=(/4,0,0,0/) + BoundaryName=BC_MIR ! BC index 3 + BoundaryType=(/4,0,0,0/) + BoundaryName=BC_OUT ! BC index 4 + BoundaryType=(/3,0,0,0/) diff --git a/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/parameter.ini b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/parameter.ini new file mode 100644 index 000000000..f09b19eb6 --- /dev/null +++ b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/parameter.ini @@ -0,0 +1,110 @@ +IniExactFunc = 0 +N = 1 ! Polynomial degree +NAnalyze = 1 ! Number of analyze points +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = cylinder_2D_doublemortars_mesh.h5 +!MeshFile =./pre-hopr/cylinder_2D_doublemortars_mesh.h5 +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = RadTrans_Cylinder_2D +OutputFormat = 1 ! 0...Tecplot (only PostProcTool) +ContinuousVisu = 0 ! 0 - False | 1 - True | 2 - Both +NVisu = 1 ! Number of visualization points +NodeType_visu = VISU ! VISU... Equidistant points +VarName = ElectricFieldX +VarName = ElectricFieldY +VarName = ElectricFieldZ +Visu3D = T +CalcKineticEnergy = FALSE +Logging = F + +DoRefMapping=F +TriaTracking=T +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +tend = 1. !1E-3 ! End time +Analyze_dt = 1. ! Timestep of analyze outputs +CFLscale = 0.9 ! Scaling of theoretical CFL number +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-maxParticleNumber=5 +Part-nSpecies=1 +Part-externalField=(/0.,0.,0.,0.,0.,0.,0.,0./) +Part-nBounds=4 +Part-Boundary1-SourceName=BC_SYM +Part-Boundary1-Condition=symmetric_axis +Part-Boundary2-SourceName=BC_WALL +Part-Boundary2-Condition=reflective +Part-Boundary3-SourceName=BC_MIR +Part-Boundary3-Condition=symmetric +Part-Boundary4-SourceName=BC_OUT +Part-Boundary4-Condition=reflective + +Part-Boundary2-PhotonSpecularReflection=true +Part-Boundary4-PhotonEnACC=1.0 + +Part-FIBGMdeltas=(/0.1,0.1,1/) +! =============================================================================== ! +! Species1 +! =============================================================================== ! +Part-Species1-initialParticleNumber=0 +Part-Species1-MacroParticleFactor=2E12 +Part-Species1-MassIC=2.65700E-26 ! O Molecular Mass +Part-Species1-MWTemperatureIC=195 +Part-Species1-TempElec=195 +Part-Species1-RadiationMass_u = 15.998 +Part-Species1-SpeciesName=O +Part-Species1-InteractionID = 1 +Part-Species1-Tref =273 +Part-Species1-dref = 3.0E-10 +Part-Species1-omega=0.24 +! =============================================================================== ! +! DSMC +! =============================================================================== ! +UseDSMC=true +Particles-DSMCReservoirSim=false +Particles-DSMC-CollisMode=2 !(1:elast coll, 2: elast + rela, 3:chem) +Part-NumberOfRandomSeeds =-1 +Particles-ManualTimeStep= 1 +Particles-HaloEpsVelo =1E-7 +Particles-DSMC-CalcSurfaceVal=true +! =============================================================================== ! +! Radiation +! =============================================================================== ! +Radiation-RadType = 2 ! 1: particle radiation, 2: black body radiation +Radiation-bb-atoms = f ! atomic line radiation (t,f) +Radiation-bb-molecules = f ! molecular band radiation (t,f) +Radiation-bf = f ! bound-free radiation +Radiation-ff = f ! free-free radiation +Radiation-MacroRadInput= f + +Radiation-MinWaveLen =50 ! minimum wavelength [nm] +Radiation-MaxWaveLen =5000 ! maximum Wavelength [nm] +Radiation-WaveLenDiscr =1000 ! number of discretization points +Radiation-WaveLenReductionFactor = 1 !Spectral binning factor for radiative transfer +! =============================================================================== ! +! Radiative Transfer +! =============================================================================== ! +Radiation-NumPhotonsPerCell=1000 +Radiation-AbsorptionModel=1 !1:analytical 2:MC +Radiation-DirectionModel=1,2 !1:random 2:spiral(random or center) +Radiation-PhotonPosModel=1,2 !1:random 2:Halton +Radiation-AdaptivePhotonNumEmission=true +Radiation-PhotonWaveLengthModel = 1 ! Absorption models: 1:Acceptance Rejection 2:Bisection +! =============================================================================== ! +! 2D/Axisymmetric Simulation +! =============================================================================== ! +Particles-Symmetry2D=T +Particles-Symmetry2DAxisymmetric=T +Particles-RadialWeighting=T +Particles-RadialWeighting-PartScaleFactor=10000 +Particles-RadialWeighting-CloneMode=2 +Particles-RadialWeighting-CloneDelay=6 +Particles-RadialWeighting-CellLocalWeighting=F diff --git a/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/readme.md b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/readme.md new file mode 100644 index 000000000..985a90fd2 --- /dev/null +++ b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_2D/readme.md @@ -0,0 +1,4 @@ +# Radiative Transfer (2D) - isothermal infinite cylinder +* Testing the two-dimensional axisymmetric tracking routines for radiative energy transfer on hexahedral, non-conforming computational meshes with 1->2 transitions in each direction +* Testing methods to overcome the disadvantages of a Monte Carlo ray tracer +* Comparing the divergence of the radiative heatflux in an infinite cylinder filled with a gas emitting blackbody radiation diff --git a/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/RadTrans_Cylinder_3D_reference_RadiationState.h5 b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/RadTrans_Cylinder_3D_reference_RadiationState.h5 new file mode 100644 index 000000000..5302215d0 Binary files /dev/null and b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/RadTrans_Cylinder_3D_reference_RadiationState.h5 differ diff --git a/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/analyze.ini b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/analyze.ini new file mode 100644 index 000000000..847c96315 --- /dev/null +++ b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/analyze.ini @@ -0,0 +1,7 @@ +! hdf5 diff +h5diff_file = RadTrans_Cylinder_3D_RadiationState.h5 +h5diff_reference_file = RadTrans_Cylinder_3D_reference_RadiationState.h5 +h5diff_data_set = ElemData +h5diff_tolerance_value = 10.0e-2 +h5diff_tolerance_type = relative +h5diff_max_differences = 0 diff --git a/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/command_line.ini b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/command_line.ini new file mode 100644 index 000000000..ad5e9710e --- /dev/null +++ b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/command_line.ini @@ -0,0 +1 @@ +MPI=1,2,3,6 diff --git a/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/externals.ini b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/externals.ini new file mode 100644 index 000000000..ca895db8f --- /dev/null +++ b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/externals.ini @@ -0,0 +1,6 @@ +MPI = 1 +externalbinary = ./hopr/build/bin/hopr, ./bin/piclas2vtk ! Relative binary path in build directory +externaldirectory = hopr.ini , parameter.ini ! Directory name, where the files are located for the external tool reggie +externalruntime = pre , post ! Run after piclas is completed (post: after, pre: before) +cmd_suffix = , RadTrans_Cylinder_2D_RadiationState.h5 ! Suffix for the binary execution +nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix diff --git a/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/hopr.ini b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/hopr.ini new file mode 100644 index 000000000..785b133b8 --- /dev/null +++ b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/hopr.ini @@ -0,0 +1,102 @@ +DEFVAR=(INT): i0 = 16 ! no. elems in inner square i0xi0 +DEFVAR=(INT): i1 = 32 ! no. elems in inner ring in azimuthal direction /4 +DEFVAR=(INT): i2 = 64 ! no. elems in outer ring in azimuthal direction / 4 +DEFVAR=(INT): ir1 = 16 ! no. elems in r for first ring +DEFVAR=(INT): ir2 = 4 ! no. elems in r for second ring +DEFVAR=(INT): irsum = 030 ! sum of i0+ir1+ir2 +DEFVAR=(INT): iz = 1 ! no. elems in z +DEFVAR=(INT): il= 1 ! no. elems in z +DEFVAR=(REAL): ri = 0.5 ! inner square dim , should be =0.5! +DEFVAR=(REAL): rm = 1.8 ! middle square dim , should be =1! +DEFVAR=(REAL): r0 = 2.0 ! outer square dim +DEFVAR=(REAL): lz = 0.01 !19.78 ! ! length of domain in z +DEFVAR=(REAL): f1 = 1. ! stretching factor in first ring +DEFVAR=(REAL): f2 = 1. ! stretching factor in second ring +!================================================================================================================================ ! +! OUTPUT +!================================================================================================================================= ! +ProjectName = cylinder_3D_mortars +Debugvisu = T +checkElemJacobians = T +DebugVisuLevel = 3 +Nvisu = 1 + +!================================================================================================================================= ! +! MESH +!================================================================================================================================= ! +Mode =1 ! Mode for Cartesian boxes +Mode =1 ! Mode for Cartesian boxes +nZones =9 ! number of boxes +!center +Corner =(/-ri,-ri,-lz ,,ri,-ri,-lz ,,ri,ri,-lz ,, -ri,ri,-lz,, -ri,-ri,lz ,,ri,-ri,lz ,,ri,ri,lz ,, -ri,ri,lz /) +nElems =(/i0,i0,il/) ! number of elements in each direction +BCIndex =(/2,0,0,0,0,2/) ! Indices of Boundary Conditions +elemtype =108 ! element type (108: Hexahedral) +factor =(/1.,1.,1./) ! stretching +!left inner +Corner =(/-rm,-rm,-lz ,,-ri,-ri,-lz ,,-ri,ri,-lz ,, -rm,rm,-lz,, -rm,-rm,lz ,,-ri,-ri,lz ,,-ri,ri,lz ,, -rm,rm,lz /) +nElems =(/ir1,i1,iz/) ! number of elements in each direction +BCIndex =(/2,0,0,0,0,2/) ! Indices of Boundary Conditions +elemtype =108 ! element type (108: Hexahedral) +factor =(/f1,1.,1./) ! stretching +!right inner +Corner =(/ri,-ri,-lz ,,rm,-rm,-lz ,,rm,rm,-lz ,, ri,ri,-lz,, ri,-ri,lz ,,rm,-rm,lz ,,rm,rm,lz ,, ri,ri,lz /) +nElems =(/ir1,i1,iz/) ! number of elements in each direction +BCIndex =(/2,0,0,0,0,2/) ! Indices of Boundary Conditions +elemtype =108 ! element type (108: Hexahedral) +factor =(/-f1,1.,1./) ! stretching +!upper inner +Corner =(/-ri,ri,-lz ,,ri,ri,-lz ,,rm,rm,-lz ,, -rm,rm,-lz,, -ri,ri,lz ,,ri,ri,lz ,,rm,rm,lz ,, -rm,rm,lz /) +nElems =(/i1,ir1,iz/) ! number of elements in each direction +BCIndex =(/2,0,0,0,0,2/) ! Indices of Boundary Conditions +elemtype =108 ! element type (108: Hexahedral) +factor =(/1.,-f1,1./) ! stretching +!lower inner +Corner =(/-rm,-rm,-lz ,,rm,-rm,-lz ,,ri,-ri,-lz ,, -ri,-ri,-lz,, -rm,-rm,lz ,,rm,-rm,lz ,,ri,-ri,lz ,, -ri,-ri,lz /) +nElems =(/i1,ir1,iz/) ! number of elements in each direction +BCIndex =(/2,0,0,0,0,2/) ! Indices of Boundary Conditions +elemtype =108 ! element type (108: Hexahedral) +factor =(/1.,f1,1./) ! stretching +!left +Corner =(/-r0,-r0,-lz ,,-rm,-rm,-lz ,,-rm,rm,-lz ,, -r0,r0,-lz,, -r0,-r0,lz ,,-rm,-rm,lz ,,-rm,rm,lz ,, -r0,r0,lz /) +nElems =(/ir2,i2,il/) ! number of elements in each direction +BCIndex =(/2,0,0,0,1,2/) ! Indices of Boundary Conditions +factor =(/-f2,1.,1./) ! stretching +elemtype =108 ! element type (108: Hexahedral) +!rmght +Corner =(/rm,-rm,-lz ,,r0,-r0,-lz ,,r0,r0,-lz ,, rm,rm,-lz,, rm,-rm,lz ,,r0,-r0,lz ,,r0,r0,lz ,, rm,rm,lz /) +nElems =(/ir2,i2,il/) ! number of elements in each direction +BCIndex =(/2,0,1,0,0,2/) ! Indices of Boundary Conditions +elemtype =108 ! element type (108: Hexahedral) +factor =(/f2,1.,1./) ! stretching +!upper +Corner =(/-rm,rm,-lz ,,rm,rm,-lz ,,r0,r0,-lz ,, -r0,r0,-lz,, -rm,rm,lz ,,rm,rm,lz ,,r0,r0,lz ,, -r0,r0,lz /) +nElems =(/i2,ir2,il/) ! number of elements in each direction +BCIndex =(/2,0,0,1,0,2/) ! Indices of Boundary Conditions +elemtype =108 ! element type (108: Hexahedral) +factor =(/1.,f2,1./) ! stretching +!lower +Corner =(/-r0,-r0,-lz ,,r0,-r0,-lz ,,rm,-rm,-lz ,, -rm,-rm,-lz,, -r0,-r0,lz ,,r0,-r0,lz ,,rm,-rm,lz ,, -rm,-rm,lz /) +nElems =(/i2,ir2,il/) ! number of elements in each direction +BCIndex =(/2,1,0,0,0,2/) ! Indices of Boundary Conditions +elemtype =108 ! element type (108: Hexahedral) +factor =(/1.,-f2,1./) ! stretching + +useCurveds =F +!BoundaryOrder=4 ! number of points per element, polynomial degree is NGeo=BoundaryOrder-1 +!================================================================================================================================= ! +! BOUNDARY CONDITIONS +!================================================================================================================================= ! +BoundaryName=BC_OUT ! BC index 1 (from position in parameterfile) +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_WALL ! BC index 2 +BoundaryType=(/4,0,0,0/) +!================================================================================================================================= ! +! MESH POST DEFORM +!================================================================================================================================= ! +MeshPostDeform = 1 +PostDeform_R0 = 0.5 +PostDeform_Rt = 0.074 +PostDeform_LZ = 5 +PostDeform_Mt = 1 !3 +PostDeform_Slabs = (/3,2,15,2/) diff --git a/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/parameter.ini b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/parameter.ini new file mode 100644 index 000000000..964167eed --- /dev/null +++ b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/parameter.ini @@ -0,0 +1,101 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 0 +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 ! Polynomial degree +NAnalyze = 1 ! Number of analyze points + +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = cylinder_3D_mortars_mesh.h5 +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): + +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = RadTrans_Cylinder_3D +OutputFormat = 1 ! 0...Tecplot (only PostProcTool) +ContinuousVisu = 0 ! 0 - False | 1 - True | 2 - Both +NVisu = 1 ! Number of visualization points +NodeType_visu = VISU ! VISU... Equidistant points +VarName = ElectricFieldX +VarName = ElectricFieldY +VarName = ElectricFieldZ +Visu3D = T +CalcKineticEnergy = FALSE +Logging = F + +DoRefMapping=F +TriaTracking=T +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +tend = 1. !1E-3 ! End time +Analyze_dt = 1. ! Timestep of analyze outputs +CFLscale = 0.9 ! Scaling of theoretical CFL number +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-maxParticleNumber=1 +Part-nSpecies=1 +Part-externalField=(/0.,0.,0.,0.,0.,0.,0.,0./) +Part-nBounds=2 +Part-Boundary1-SourceName=BC_OUT +Part-Boundary1-Condition=reflective +Part-Boundary1-PhotonEnACC=1.0 +Part-Boundary2-SourceName=BC_WALL +Part-Boundary2-Condition=reflective!symmetric +Part-Boundary2-PhotonSpecularReflection=true +PIC-Interpolation-Type=particle_position +Part-FIBGMdeltas=(/0.1,0.1,1/) +! =============================================================================== ! +! Species1 +! =============================================================================== ! +Part-Species1-initialParticleNumber=0 +Part-Species1-MacroParticleFactor=2E12 +Part-Species1-MassIC=2.65700E-26 ! O Molecular Mass +Part-Species1-MWTemperatureIC=195 +Part-Species1-TempElec=195 +Part-Species1-RadiationMass_u = 15.998 +Part-Species1-SpeciesName=O +Part-Species1-InteractionID = 1 +Part-Species1-Tref =273 +Part-Species1-dref = 3.0E-10 +Part-Species1-omega=0.24 +! =============================================================================== ! +! DSMC +! =============================================================================== ! +UseDSMC=true +Particles-DSMCReservoirSim=false +Particles-DSMC-CollisMode=2 !(1:elast coll, 2: elast + rela, 3:chem) +Part-NumberOfRandomSeeds =-1 +Particles-ManualTimeStep= 1 +Particles-HaloEpsVelo =1E-7 +Particles-DSMC-CalcSurfaceVal=true +! =============================================================================== ! +! Radiation +! =============================================================================== ! +Radiation-RadType = 2 ! 1: particle radiation, 2: black body radiation +Radiation-bb-atoms = f ! atomic line radiation (t,f) +Radiation-bb-molecules = f ! molecular band radiation (t,f) +Radiation-bf = f ! bound-free radiation +Radiation-ff = f ! free-free radiation +Radiation-MacroRadInput= f + +Radiation-MinWaveLen =50 ! minimum wavelength [nm] +Radiation-MaxWaveLen =5000 ! maximum Wavelength [nm] +Radiation-WaveLenDiscr =1000 ! number of discretization points +Radiation-WaveLenReductionFactor = 1 !Spectral binning factor for radiative transfer +! =============================================================================== ! +! Radiative Transfer +! =============================================================================== ! +Radiation-NumPhotonsPerCell=1500 +Radiation-AbsorptionModel=1 !1:analytical 2:MC +Radiation-DirectionModel=1 !1:random 2:spiral +Radiation-PhotonPosModel=1 !1:random 2:Halton +Radiation-AdaptivePhotonNumEmission=true !true:photons have same energy= false:PhotonNum per cell is equal diff --git a/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/readme.md b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/readme.md new file mode 100644 index 000000000..1c23e29da --- /dev/null +++ b/regressioncheck/NIG_Radiation/RadTrans_Cylinder_3D/readme.md @@ -0,0 +1,4 @@ +# Radiative Transfer (3D) - isothermal infinite cylinder +* Testing the two-dimensional axisymmetric tracking routines for radiative energy transfer on hexahedral, non-conforming computational meshes with 1->2 transitions in each direction +* Testing methods to overcome the disadvantages of a Monte Carlo ray tracer +* Comparing the divergence of the radiative heatflux in an infinite cylinder filled with a gas emitting blackbody radiation diff --git a/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/Ni_NIST.dat b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/Ni_NIST.dat new file mode 100644 index 000000000..1551da276 --- /dev/null +++ b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/Ni_NIST.dat @@ -0,0 +1,1466 @@ +366 +4 0 1 2 0.0 +6 19224 2 2 0.0 +4 19233 3 2 0.0 +2 28839 4 2 0.0 +4 28839 5 2 0.0 +2 83284 6 3 0.0 +4 83318 7 3 0.0 +6 83365 8 3 0.0 +2 86137 9 3 0.0 +4 86221 10 3 0.0 +6 88107 11 2 0.0 +4 88151 12 2 0.0 +2 88171 13 2 0.0 +2 93582 14 3 0.0 +2 94771 15 3 0.0 +4 94793 16 3 0.0 +6 94831 17 3 0.0 +8 94882 18 3 0.0 +2 95475 19 3 0.0 +4 95494 20 3 0.0 +6 95532 21 3 0.0 +4 96751 22 3 0.0 +4 96788 23 3 0.0 +6 96864 24 3 0.0 +2 97770 25 3 0.0 +4 97806 26 3 0.0 +6 99663 27 3 0.0 +4 99664 28 3 0.0 +2 103620 29 4 0.0 +4 103670 30 4 0.0 +6 103740 31 4 0.0 +2 104140 32 4 0.0 +4 104220 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diff --git a/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/analyze.ini b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/analyze.ini new file mode 100644 index 000000000..87ca3c7ce --- /dev/null +++ b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/analyze.ini @@ -0,0 +1,5 @@ +compare_data_file_name = Radiation_Emission_Absorption.csv +compare_data_file_reference = Radiation_Emission_Absorption_reference.csv +compare_data_file_tolerance = 1E-5 +compare_data_file_tolerance_type = relative + diff --git a/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/command_line.ini b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/command_line.ini new file mode 100644 index 000000000..0100a3584 --- /dev/null +++ b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/command_line.ini @@ -0,0 +1 @@ +MPI=1 diff --git a/regressioncheck/NIG_Reservoir/RELAX_N2/cube_mesh.h5 b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/cube_mesh.h5 similarity index 86% rename from regressioncheck/NIG_Reservoir/RELAX_N2/cube_mesh.h5 rename to regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/cube_mesh.h5 index cebf62bca..5a856e349 100644 Binary files a/regressioncheck/NIG_Reservoir/RELAX_N2/cube_mesh.h5 and b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/cube_mesh.h5 differ diff --git a/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/parameter.ini b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/parameter.ini new file mode 100644 index 000000000..8ef903887 --- /dev/null +++ b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/parameter.ini @@ -0,0 +1,101 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 0 + +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 ! Polynomial degree +NAnalyze = 1 ! Number of analyze points + +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = cube_mesh.h5 +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): + +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = RadLas = T +CalcKineticEnergy = TRUE +CalcTemp = TRUE +CalcNumSpec = TRUE +CalcInternalEnergy = TRUE +CalcReacRates=FALSE ! Compile with TimeDisc=42 +Logging = F +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +tend = 5E-5 ! End time +Analyze_dt = 5E-5 ! Timestep of analyze outputs +CFLscale = 0.2 ! Scaling of theoretical CFL number +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-maxParticleNumber=10 +Part-nSpecies=1 +Part-nBounds=1 +Part-Boundary1-SourceName=BC_reflective +Part-Boundary1-Condition=reflective +Part-FIBGMdeltas=(/4.64E-4,4.64E-4,4.64E-4/) +! =============================================================================== ! +! Species1 - N +! =============================================================================== ! +Part-Species1-initialParticleNumber=0 +Part-Species1-MassIC=2.32600E-26 ! N Molecular Mass +Part-Species1-MacroParticleFactor=4E10 +Part-Species1-MWTemperatureIC=195 +Part-Species1-TempElec=195 + +Part-Species1-SpeciesName=N +Part-Species1-InteractionID = 1 +Part-Species1-Tref =273 ! K +Part-Species1-dref = 3.0E-10 ! m +Part-Species1-omega=0.24 + +Part-Species1-RadiationTtrans=20000.0 +Part-Species1-RadiationTelec=10000.0 +Part-Species1-RadiationNumDens=1.0E+21 +Part-Species1-RadiationIonizationEn = 117345 +Part-Species1-RadiationMass_u = 14.0067 +Part-Species1-RadiationRadius_A = 0.7 +Part-Species1-Starkex = 0.33 +Part-Species1-NuclCharge = 1 +Radiation-Species1-SpectraFileName = Ni_NIST.dat +! =============================================================================== ! +! Electrons +! =============================================================================== ! +Radiation-NumDensElectrons=1.0E+21 +Radiation-TElectrons =10000.0 + +! =============================================================================== ! +! DSMC +! =============================================================================== ! +UseDSMC=true +Particles-DSMCReservoirSim=true +Particles-DSMC-CollisMode=2 !(1:elast coll, 2: elast + rela, 3:chem) +Part-NumberOfRandomSeeds =2 +Particles-RandomSeed1= 1 +Particles-RandomSeed2= 2 +Particles-DSMC-CalcQualityFactors=TRUE + +Particles-ManualTimeStep=5E-5 + +! =============================================================================== ! +! Radiation +! =============================================================================== ! +Radiation-RadType = 3 ! 1:particle radiation, 2:black body radiation, 3:rad solver + +Radiation-bb-atoms = t ! atomic line radiation (t,f) +Radiation-bb-molecules = f ! molecular band radiation (t,f) +Radiation-bf = f ! bound-free radiation +Radiation-ff = f ! free-free radiation + +Radiation-MinWaveLen =867.9 ! minimum wavelength [nm] +Radiation-MaxWaveLen =869.2 ! maximum Wavelength [nm] +Radiation-WaveLenDiscr =1000 ! number of discretization points + + diff --git a/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/readme.md b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/readme.md new file mode 100644 index 000000000..66dec5b20 --- /dev/null +++ b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_N/readme.md @@ -0,0 +1,3 @@ +# Radiation - Emission and absorption +* Testing cell local emission and absorption coefficient of radiation solver +* Comparison: emission and absorption coefficient of atomic bound-bound transitions of atomic nitrogen (868 nm triplet) diff --git a/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/Oi_NIST.dat b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/Oi_NIST.dat new file mode 100644 index 000000000..d224df991 --- /dev/null +++ b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/Oi_NIST.dat @@ -0,0 +1,1430 @@ +580 +5 0 1 2 0.0 +3 158.26 2 2 0.0 +1 226.98 3 2 0.0 +5 15868 4 2 0.0 +1 33793 5 2 0.0 +5 73768 6 3 0.0 +3 76795 7 3 0.0 +3 86626 8 3 0.0 +5 86628 9 3 0.0 +7 86631 10 3 0.0 +3 88631 11 3 0.0 +5 88631 12 3 0.0 +1 88631 13 3 0.0 +5 95477 14 4 0.0 +3 96225 15 4 0.0 +9 97421 16 3 0.0 +7 97421 17 3 0.0 +5 97421 18 3 0.0 +3 97421 19 3 0.0 +1 97421 20 3 0.0 +3 97488 21 3 0.0 +5 97488 22 3 0.0 +7 97489 23 3 0.0 +3 99093 24 4 0.0 +5 99094 25 4 0.0 +7 99095 26 4 0.0 +3 99681 27 4 0.0 +5 99681 28 4 0.0 +1 99681 29 4 0.0 +7 101140 30 3 0.0 +5 101150 31 3 0.0 +3 101160 32 3 0.0 +5 102120 33 5 0.0 +3 102410 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985261650.13786399 , 1.2615109291342849E-005 + 777.94719438877758 , 973304667.08939195 , 1.2462007256631782E-005 + 777.94859719438887 , 961602900.83343136 , 1.2312173409860198E-005 + 777.95000000000016 , 950105493.60960257 , 1.2164956409510973E-005 diff --git a/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/analyze.ini b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/analyze.ini new file mode 100644 index 000000000..87ca3c7ce --- /dev/null +++ b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/analyze.ini @@ -0,0 +1,5 @@ +compare_data_file_name = Radiation_Emission_Absorption.csv +compare_data_file_reference = Radiation_Emission_Absorption_reference.csv +compare_data_file_tolerance = 1E-5 +compare_data_file_tolerance_type = relative + diff --git a/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/command_line.ini b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/command_line.ini new file mode 100644 index 000000000..0100a3584 --- /dev/null +++ b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/command_line.ini @@ -0,0 +1 @@ +MPI=1 diff --git a/regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/cube_mesh.h5 b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/cube_mesh.h5 similarity index 86% rename from regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/cube_mesh.h5 rename to regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/cube_mesh.h5 index cebf62bca..5a856e349 100644 Binary files a/regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/cube_mesh.h5 and b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/cube_mesh.h5 differ diff --git a/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/parameter.ini b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/parameter.ini new file mode 100644 index 000000000..184179e42 --- /dev/null +++ b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/parameter.ini @@ -0,0 +1,97 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 0 + +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 ! Polynomial degree +NAnalyze = 1 ! Number of analyze points + +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = cube_mesh.h5 +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): + +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = RadLas = T +CalcKineticEnergy = TRUE +CalcTemp = TRUE +CalcNumSpec = TRUE +CalcInternalEnergy = TRUE +CalcReacRates=FALSE ! Compile with TimeDisc=42 +Logging = F +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +tend = 5E-5 ! End time +Analyze_dt = 5E-5 ! Timestep of analyze outputs +CFLscale = 0.2 ! Scaling of theoretical CFL number +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-maxParticleNumber=10 +Part-nSpecies=1 +Part-nBounds=1 +Part-Boundary1-SourceName=BC_reflective +Part-Boundary1-Condition=reflective +Part-FIBGMdeltas=(/4.64E-4,4.64E-4,4.64E-4/) +! =============================================================================== ! +! Species1 - O +! =============================================================================== ! +Part-Species1-MacroParticleFactor=4E10 +Part-Species1-MassIC=2.65700E-26 ! O Molecular Mass + +Part-Species1-SpeciesName=O +Part-Species1-InteractionID = 1 +Part-Species1-Tref =273 +Part-Species1-dref = 3.0E-10 +Part-Species1-omega=0.24 + +Part-Species1-RadiationTtrans=20000.0 +Part-Species1-RadiationTelec=10000.0 +Part-Species1-RadiationNumDens=1.0E+21 +Part-Species1-RadiationIonizationEn = 109837.1 +Part-Species1-RadiationRadius_A = 0.66 +Part-Species1-Starkex = 0.0 +Part-Species1-NuclCharge = 1 +Radiation-Species1-SpectraFileName = Oi_NIST.dat +! =============================================================================== ! +! Electrons +! =============================================================================== ! +Radiation-NumDensElectrons=1.0E+21 +Radiation-TElectrons =10000.0 + +! =============================================================================== ! +! DSMC +! =============================================================================== ! +UseDSMC=true +Particles-DSMCReservoirSim=true +Particles-DSMC-CollisMode=2 !(1:elast coll, 2: elast + rela, 3:chem) +Part-NumberOfRandomSeeds =2 +Particles-RandomSeed1= 1 +Particles-RandomSeed2= 2 +Particles-DSMC-CalcQualityFactors=TRUE + +Particles-ManualTimeStep=5E-5 + +! =============================================================================== ! +! Radiation +! =============================================================================== ! +Radiation-RadType = 3 ! 1:particle radiation, 2:black body radiation, 3:rad solver + +Radiation-bb-atoms = t ! atomic line radiation (t,f) +Radiation-bb-molecules = f ! molecular band radiation (t,f) +Radiation-bf = f ! bound-free radiation +Radiation-ff = f ! free-free radiation + +Radiation-MinWaveLen =777.25 ! minimum wavelength [nm] +Radiation-MaxWaveLen =777.95 ! maximum Wavelength [nm] +Radiation-WaveLenDiscr =500 ! number of discretization points + + diff --git a/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/readme.md b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/readme.md new file mode 100644 index 000000000..27fa5e718 --- /dev/null +++ b/regressioncheck/NIG_Radiation/Rad_Emission_SingleCell_O/readme.md @@ -0,0 +1,3 @@ +# Radiation - Emission and absorption +* Testing cell local emission and absorption coefficient of radiation solver +* Comparison: emission and absorption coefficient of atomic bound-bound transitions of atomic oxygen (777 nm triplet) diff --git a/regressioncheck/NIG_Radiation/builds.ini b/regressioncheck/NIG_Radiation/builds.ini new file mode 100644 index 000000000..984795462 --- /dev/null +++ b/regressioncheck/NIG_Radiation/builds.ini @@ -0,0 +1,18 @@ +! relative binary path in build directory +binary=./bin/piclas + +! fixed compiler flags +CMAKE_BUILD_TYPE = RELEASE +LIBS_BUILD_HDF5 = OFF +PICLAS_POLYNOMIAL_DEGREE = N +PICLAS_EQNSYSNAME = maxwell +PICLAS_TIMEDISCMETHOD = Radiation +LIBS_USE_MPI = ON +PICLAS_NODETYPE = GAUSS +PICLAS_INTKIND8 = ON,OFF +PICLAS_DEBUG_MEMORY = ON + +!PICLAS_MEASURE_MPI_WAIT = ON + +! exclude combinations +!EXCLUDE:PICLAS_EQNSYSNAME=poisson,PICLAS_TIMEDISCMETHOD=DSMC diff --git a/regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/analyze.ini b/regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/analyze.ini index e5cb111ae..53ec60b79 100644 --- a/regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/analyze.ini +++ b/regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/analyze.ini @@ -1,6 +1,6 @@ ! compare the last row in FieldAnalyze.csv or PartAnalyze.csv with a reference file compare_data_file_name = PartAnalyze.csv compare_data_file_reference = Database_Tvib_15000_ref.csv,Database_Tvib_20000_ref.csv,Database_Tvib_25000_ref.csv,Database_Tvib_30000_ref.csv,Database_Tvib_35000_ref.csv -compare_data_file_tolerance = 0.1 +compare_data_file_tolerance = 0.15 compare_data_file_tolerance_type = relative compare_data_file_max_differences = 1 \ No newline at end of file diff --git a/regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/externals.ini b/regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/externals.ini new file mode 100644 index 000000000..0bdc5a5c4 --- /dev/null +++ b/regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/externals.ini @@ -0,0 +1,6 @@ +! --- Externals Tool Reggie +MPI = 1 +externalbinary = ./hopr/build/bin/hopr +externaldirectory = hopr.ini +externalruntime = pre +cmd_suffix = \ No newline at end of file diff --git a/regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/hopr.ini b/regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/hopr.ini index 52ea18fef..06baf766c 100644 --- a/regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/hopr.ini +++ b/regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/hopr.ini @@ -1,46 +1,25 @@ -!=============================================================================== ! -! MAKEFILE PARAMETER (put a "#" in front, NO blanks!) -!=============================================================================== ! -! This is only a dummy parameter needed for the regression check -#MPI= - !=============================================================================== ! ! OUTPUT !=============================================================================== ! - ProjectName =cube ! name of the project (used for filenames) - Debugvisu =F ! Write debug mesh to tecplot file - Logging =F ! Write log files - +ProjectName =cube ! name of the project (used for filenames) +Debugvisu =F +Logging =F !=============================================================================== ! ! MESH !=============================================================================== ! - Mode =1 ! 1 Cartesian 2 gambit file 3 CGNS - nZones =1 ! number of zones - Corner =(/0.,0.,0.,,1.0,0.,0.,,1.0,1.0,0.,,0.,1.0,0. ,,0.,0.,1.0,,1.0,0.,1.0,,1.0,1.0,1.0,,0.,1.0,1.0/) ! [0,1.0]x[0,]x[0,0.05] - nElems =(/1,1,1/) ! Anzahl der Elemente in jede Richtung (nfine 4:16 5:32 6:64 7:128) - BCIndex =(/1,1,1,1,1,1/) ! Indices of UserDefinedBoundaries - elemtype =108 ! Elementform (108: Hexaeder) - useCurveds =F ! T if curved boundaries defined - SpaceQuandt =0.5 ! characteristic length of the mesh - ConformConnect=T - - postScaleMesh=T - meshScale=4.64E-6 - +Mode =1 ! 1 Cartesian 2 gambit file 3 CGNS +nZones =1 ! number of zones +Corner =(/0.,0.,0.,,1.0,0.,0.,,1.0,1.0,0.,,0.,1.0,0. ,,0.,0.,1.0,,1.0,0.,1.0,,1.0,1.0,1.0,,0.,1.0,1.0/) ! [0,1.0]x[0,]x[0,0.05] +nElems =(/1,1,1/) ! Anzahl der Elemente in jede Richtung (nfine 4:16 5:32 6:64 7:128) +BCIndex =(/1,1,1,1,1,1/) ! Indices of UserDefinedBoundaries +elemtype =108 ! Elementform (108: Hexaeder) +useCurveds =F ! T if curved boundaries defined +SpaceQuandt =0.5 ! characteristic length of the mesh +ConformConnect=T +postScaleMesh=T +meshScale=4.64E-6 !=============================================================================== ! ! BOUNDARY CONDITIONS !=============================================================================== ! - nUserDefinedBoundaries=1 - BoundaryName=BC_wall ! Outflow: open (absorbing) [for MAXWELL] - BoundaryType=(/4,0,0,0/) ! Outflow: open (absorbing) [for MAXWELL] - -!=============================================================================== ! -! BASIS -!=============================================================================== ! - NVisu = 7 - -!=============================================================================== ! -! SEARCH -!=============================================================================== ! -! nElemsNodeSearch=50 -! RefineSideSearch=50 +BoundaryName=BC_wall +BoundaryType=(/4,0,0,0/) diff --git a/regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/parameter.ini b/regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/parameter.ini index c8b5e6d04..bc8d2ed7d 100644 --- a/regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/parameter.ini +++ b/regressioncheck/NIG_Reservoir/CHEM_RATES_QK_diss_N2/parameter.ini @@ -1,8 +1,8 @@ IniExactFunc = 0 -ManualTimeStep= 2.0E-9 -tend = 4.0e-7 -Analyze_dt = 4.0e-7 +ManualTimeStep = 2.0E-9 +tend = 4.0e-7 +Analyze_dt = 4.0e-7 ! Polynomial degree N = 1 @@ -19,11 +19,8 @@ CalcReacRates = TRUE ! =============================================================================== ! MeshFile = cube_mesh.h5 useCurveds = F -TrackingMethod = tracing +TrackingMethod = TriaTracking Particles-HaloEpsVelo = 5000 -!TriaTracking = T -! if boundaries have to be changed (else they are used from Mesh directly): - ! =============================================================================== ! ! OUTPUT / VISUALIZATION ! =============================================================================== ! @@ -31,13 +28,10 @@ ProjectName = Reservoir Logging = F WriteErrorFiles = F printRandomSeeds= F - ! =============================================================================== ! ! CALCULATION ! =============================================================================== ! -!CFLscale = 0.16 ! Scaling of theoretical CFL number should give a timestep of 7.33e-15 fs CFLscale = 0.2432432404 ! Scaling of theoretical CFL number should give a timestep of 7.33e-15 fs -DoWriteStateToHDF5 = T ! =============================================================================== ! ! DSMC ! =============================================================================== ! @@ -47,7 +41,7 @@ Particles-DSMCReservoirSim = T Particles-DSMCReservoirSimRate = T Particles-DSMCReservoirStatistic = T -Particles-DSMC-CollisMode = 3 !(0: No Collisions (0:free molecular flow with DSMC-Sampling-Routines, 1:elast coll, 2: elast + rela, 3:chem) +Particles-DSMC-CollisMode = 3 Particles-DSMC-ElectronicModel = 0 Particles-DSMCElectronicDatabase = DSMCSpecies_electronic_state_full_Data.h5 ! when supplied: doQK = true @@ -65,7 +59,6 @@ Particles-DSMC-CalcQualityFactors = F ! =============================================================================== ! ! PARTICLES ! =============================================================================== ! -Part-maxParticleNumber = 500000 ! Boundaries Part-nBounds = 1 Part-Boundary1-SourceName = BC_wall @@ -73,12 +66,12 @@ Part-Boundary1-Condition = reflective Part-FIBGMdeltas = (/4.64E-6,4.64E-6,4.64E-6/) Part-nSpecies = 2 +Part-Species$-MacroParticleFactor = 5E2 ! =============================================================================== ! ! Species1 | N2 ! =============================================================================== ! Part-Species1-MassIC = 4.65200E-26 ! N_2 Molecular Mass: 2 x 2.32600 × 10^-26 kg Part-Species1-ChargeIC = 0 -Part-Species1-MacroParticleFactor = 5E2 Part-Species1-nInits=1 Part-Species1-Init1-SpaceIC = cuboid @@ -100,7 +93,6 @@ Part-Species1-Init1-VeloVecIC = (/0.,0.,1./) ! =============================================================================== ! Part-Species2-MassIC = 2.32600E-26 Part-Species2-ChargeIC = 0.0 -Part-Species2-MacroParticleFactor = 5E2 Part-Species2-nInits=1 Part-Species2-Init1-SpaceIC = cuboid diff --git a/regressioncheck/NIG_Reservoir/RELAX_N2/externals.ini b/regressioncheck/NIG_Reservoir/RELAX_N2/externals.ini new file mode 100644 index 000000000..0bdc5a5c4 --- /dev/null +++ b/regressioncheck/NIG_Reservoir/RELAX_N2/externals.ini @@ -0,0 +1,6 @@ +! --- Externals Tool Reggie +MPI = 1 +externalbinary = ./hopr/build/bin/hopr +externaldirectory = hopr.ini +externalruntime = pre +cmd_suffix = \ No newline at end of file diff --git a/regressioncheck/NIG_Reservoir/RELAX_N2/hopr.ini b/regressioncheck/NIG_Reservoir/RELAX_N2/hopr.ini index 52ea18fef..a24a495c2 100644 --- a/regressioncheck/NIG_Reservoir/RELAX_N2/hopr.ini +++ b/regressioncheck/NIG_Reservoir/RELAX_N2/hopr.ini @@ -1,46 +1,25 @@ -!=============================================================================== ! -! MAKEFILE PARAMETER (put a "#" in front, NO blanks!) -!=============================================================================== ! -! This is only a dummy parameter needed for the regression check -#MPI= - !=============================================================================== ! ! OUTPUT !=============================================================================== ! - ProjectName =cube ! name of the project (used for filenames) - Debugvisu =F ! Write debug mesh to tecplot file - Logging =F ! Write log files - +ProjectName =cube ! name of the project (used for filenames) +Debugvisu =F ! Write debug mesh to tecplot file +Logging =F ! Write log files !=============================================================================== ! ! MESH !=============================================================================== ! - Mode =1 ! 1 Cartesian 2 gambit file 3 CGNS - nZones =1 ! number of zones - Corner =(/0.,0.,0.,,1.0,0.,0.,,1.0,1.0,0.,,0.,1.0,0. ,,0.,0.,1.0,,1.0,0.,1.0,,1.0,1.0,1.0,,0.,1.0,1.0/) ! [0,1.0]x[0,]x[0,0.05] - nElems =(/1,1,1/) ! Anzahl der Elemente in jede Richtung (nfine 4:16 5:32 6:64 7:128) - BCIndex =(/1,1,1,1,1,1/) ! Indices of UserDefinedBoundaries - elemtype =108 ! Elementform (108: Hexaeder) - useCurveds =F ! T if curved boundaries defined - SpaceQuandt =0.5 ! characteristic length of the mesh - ConformConnect=T - - postScaleMesh=T - meshScale=4.64E-6 - +Mode =1 ! 1 Cartesian 2 gambit file 3 CGNS +nZones =1 ! number of zones +Corner =(/0.,0.,0.,,1.0,0.,0.,,1.0,1.0,0.,,0.,1.0,0. ,,0.,0.,1.0,,1.0,0.,1.0,,1.0,1.0,1.0,,0.,1.0,1.0/) ! [0,1.0]x[0,]x[0,0.05] +nElems =(/1,1,1/) ! Anzahl der Elemente in jede Richtung (nfine 4:16 5:32 6:64 7:128) +BCIndex =(/1,1,1,1,1,1/) ! Indices of UserDefinedBoundaries +elemtype =108 ! Elementform (108: Hexaeder) +useCurveds =F ! T if curved boundaries defined +SpaceQuandt =0.5 ! characteristic length of the mesh +ConformConnect=T +postScaleMesh=T +meshScale=4.64E-6 !=============================================================================== ! ! BOUNDARY CONDITIONS !=============================================================================== ! - nUserDefinedBoundaries=1 - BoundaryName=BC_wall ! Outflow: open (absorbing) [for MAXWELL] - BoundaryType=(/4,0,0,0/) ! Outflow: open (absorbing) [for MAXWELL] - -!=============================================================================== ! -! BASIS -!=============================================================================== ! - NVisu = 7 - -!=============================================================================== ! -! SEARCH -!=============================================================================== ! -! nElemsNodeSearch=50 -! RefineSideSearch=50 +BoundaryName=BC_wall ! Outflow: open (absorbing) [for MAXWELL] +BoundaryType=(/4,0,0,0/) ! Outflow: open (absorbing) [for MAXWELL] \ No newline at end of file diff --git a/regressioncheck/NIG_Reservoir/RELAX_N2/parameter.ini b/regressioncheck/NIG_Reservoir/RELAX_N2/parameter.ini index 3811659a1..7492dda51 100644 --- a/regressioncheck/NIG_Reservoir/RELAX_N2/parameter.ini +++ b/regressioncheck/NIG_Reservoir/RELAX_N2/parameter.ini @@ -5,7 +5,7 @@ N = 1 ! =============================================================================== ! ! CALCULATION ! =============================================================================== ! -ManualTimeStep= 4.0E-9 +ManualTimeStep = 4.0E-9 tend = 6.0e-6 Analyze_dt = 1E-2 @@ -14,15 +14,11 @@ Part-AnalyzeStep = 20 Field-AnalyzeStep = 20 IterDisplayStep = 1000 ! =============================================================================== ! -! DISCRETIZATION -! =============================================================================== ! -CFLscale = 0.2432432404 ! Scaling of theoretical CFL number should give a timestep of 7.33e-15 fs -! =============================================================================== ! ! MESH ! =============================================================================== ! MeshFile = cube_mesh.h5 useCurveds = F -TrackingMethod = tracing +TrackingMethod = triatracking ! Boundaries Part-nBounds = 1 Part-Boundary1-SourceName = BC_wall @@ -49,10 +45,10 @@ Particles-DSMCReservoirSim = T Particles-DSMCReservoirSimRate = F Particles-DSMCReservoirStatistic = F -Particles-DSMC-CollisMode = 2 !(0: No Collisions (0:free molecular flow with DSMC-Sampling-Routines, 1:elast coll, 2: elast + rela, 3:chem) +Particles-DSMC-CollisMode = 2 Particles-DSMC-ElectronicModel = 1,2,4 -Particles-DSMCElectronicDatabase = DSMCSpecies_electronic_state_full_Data.h5 ! when supplied: doQK = true +Particles-DSMCElectronicDatabase = DSMCSpecies_electronic_state_full_Data.h5 EpsMergeElectronicState = 0, 1.e-2 ! merge electronic energy levels when difference falls below eps ! Relaxation probabilities diff --git a/regressioncheck/NIG_Reservoir/VarRelaxProb_Restart/parameter.ini b/regressioncheck/NIG_Reservoir/VarRelaxProb_Restart/parameter.ini index 4b3cd0495..1ca1c6723 100644 --- a/regressioncheck/NIG_Reservoir/VarRelaxProb_Restart/parameter.ini +++ b/regressioncheck/NIG_Reservoir/VarRelaxProb_Restart/parameter.ini @@ -131,4 +131,4 @@ Part-NumberOfRandomSeeds = 2 Particles-RandomSeed1 = 1 Particles-RandomSeed2 = 2 Particles-DSMC-UseOctree = F -Particles-DSMC-UseNearestNeighbour = T +Particles-DSMC-UseNearestNeighbour = F diff --git a/regressioncheck/NIG_Reservoir/VarRelaxProb_hot/parameter.ini b/regressioncheck/NIG_Reservoir/VarRelaxProb_hot/parameter.ini index 5038e4f79..0f2ad7245 100644 --- a/regressioncheck/NIG_Reservoir/VarRelaxProb_hot/parameter.ini +++ b/regressioncheck/NIG_Reservoir/VarRelaxProb_hot/parameter.ini @@ -92,6 +92,6 @@ Part-NumberOfRandomSeeds=2 Particles-RandomSeed1=1 Particles-RandomSeed2=2 Particles-DSMC-UseOctree=F -Particles-DSMC-UseNearestNeighbour = T +Particles-DSMC-UseNearestNeighbour = F Particles-DSMCReservoirSim = T diff --git a/regressioncheck/NIG_Reservoir/builds.ini b/regressioncheck/NIG_Reservoir/builds.ini index 3bd7c1fa7..ae811b804 100644 --- a/regressioncheck/NIG_Reservoir/builds.ini +++ b/regressioncheck/NIG_Reservoir/builds.ini @@ -6,7 +6,7 @@ CMAKE_BUILD_TYPE=RELEASE LIBS_BUILD_HDF5 =OFF PICLAS_POLYNOMIAL_DEGREE=N PICLAS_EQNSYSNAME=maxwell -PICLAS_TIMEDISCMETHOD=RESERVOIR +PICLAS_TIMEDISCMETHOD=DSMC LIBS_USE_MPI =ON PICLAS_NODETYPE=GAUSS diff --git a/regressioncheck/NIG_code_analyze/CHEM_CONS_XSec_diss_ion_H2/parameter.ini b/regressioncheck/NIG_code_analyze/CHEM_CONS_XSec_diss_ion_H2/parameter.ini old mode 100755 new mode 100644 index 74000c0d2..3770fdac1 --- a/regressioncheck/NIG_code_analyze/CHEM_CONS_XSec_diss_ion_H2/parameter.ini +++ b/regressioncheck/NIG_code_analyze/CHEM_CONS_XSec_diss_ion_H2/parameter.ini @@ -55,10 +55,6 @@ Particles-DSMCElectronicDatabase = Electronic-State-Database.h5 EpsMergeElectronicState = 1E-3 Part-Species$-ElecRelaxProb = 1. -Particles-DSMCReservoirSim = T -Particles-DSMCReservoirSimRate = F -Particles-DSMCReservoirStatistic = F - Particles-DSMC-VibRelaxProb = 0. ! =============================================================================== ! ! PARTICLES diff --git a/regressioncheck/NIG_code_analyze/FieldIonization/parameter.ini b/regressioncheck/NIG_code_analyze/FieldIonization/parameter.ini index 6ff35513b..ff7fe3954 100644 --- a/regressioncheck/NIG_code_analyze/FieldIonization/parameter.ini +++ b/regressioncheck/NIG_code_analyze/FieldIonization/parameter.ini @@ -72,7 +72,6 @@ Particles-DSMC-CollisMode = 0 !(0: No Collisions (0:free molecular flow w Particles-DSMC-ElectronicModel = 1 Particles-DSMCElectronicDatabase = DSMCSpecies_electronic_state_full_Data.h5 ! when supplied: doQK = true EpsMergeElectronicState = 1.e-2 ! merge QK levels when difference falls below eps -Particles-DSMCReservoirSim = F Particles-NumberForDSMCOutputs = 0 Part-TimeFracForSampling = 0.0 Part-NumberOfRandomSeeds = 2 diff --git a/regressioncheck/NIG_code_analyze/Semicircle/parameter.ini b/regressioncheck/NIG_code_analyze/Semicircle/parameter.ini index d187db88e..d23e36c6f 100644 --- a/regressioncheck/NIG_code_analyze/Semicircle/parameter.ini +++ b/regressioncheck/NIG_code_analyze/Semicircle/parameter.ini @@ -66,7 +66,6 @@ printDiffVec =(/0.21145302115002,0.18723754743135,0.,-0.26787840265560,- ! DSMC ! =============================================================================== ! UseDSMC=true -Particles-DSMCReservoirSim=false Particles-DSMC-CollisMode=0 !(1:elast coll, 2: elast + rela, 3:chem) Part-NumberOfRandomSeeds =2 Particles-RandomSeed1= 1 diff --git a/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/analyze.ini b/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/analyze.ini new file mode 100644 index 000000000..a8f0480ab --- /dev/null +++ b/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/analyze.ini @@ -0,0 +1,11 @@ +analyze_L2=2000 + + +! h-convergence test +analyze_Convtest_h_cells=1,2,4,8,16,32,64 + +analyze_Convtest_h_rate=1.0 +analyze_Convtest_h_tolerance=14e-2 ! gives order 2.6 due to N=N_Geo=2 + +! for plotting directly in python +use_matplot_lib=True diff --git a/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/command_line.ini b/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/command_line.ini new file mode 100644 index 000000000..7c23cf5c9 --- /dev/null +++ b/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/command_line.ini @@ -0,0 +1 @@ +MPI=1,2,7 diff --git a/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/excludeBuild.ini b/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/excludeBuild.ini new file mode 100644 index 000000000..f188e39f6 --- /dev/null +++ b/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/excludeBuild.ini @@ -0,0 +1,6 @@ +! run only with PICLAS_PARTICLES = ON +PICLAS_PARTICLES = OFF +! run only with PICLAS_CODE_ANALYZE = ON +PICLAS_CODE_ANALYZE = OFF +! run only with PICLAS_PETSC = ON +PICLAS_PETSC = OFF diff --git a/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/externals.ini b/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/externals.ini new file mode 100644 index 000000000..30e58e552 --- /dev/null +++ b/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/externals.ini @@ -0,0 +1,7 @@ +! --- Externals Tool Reggie +MPI = 1 +externalbinary = ./hopr/build/bin/hopr +externaldirectory = hopr.ini +externalruntime = pre + +!nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime diff --git a/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/hopr.ini b/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/hopr.ini new file mode 100644 index 000000000..4823f61ac --- /dev/null +++ b/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/hopr.ini @@ -0,0 +1,103 @@ +!==================================================================================================================================================== +! Variables +!==================================================================================================================================================== + +DEFVAR=(INT):i0 = 1 , 2 , 4 , 8 , 16 , 32 , 64 +DEFVAR=(INT):i1 = 1 , 2 , 4 , 8 , 16 , 32 , 64 +DEFVAR=(INT):ix = 48 , 96 , 192 , 384 , 768 , 1536 , 3072 + +DEFVAR = (REAL): f1 = 0.0 +DEFVAR = (REAL): f2 = 0.0 +DEFVAR = (REAL): f3 = 0.0 + +nocrosscombination:DEFVAR=(INT):i0,DEFVAR=(INT):i1,DEFVAR=(INT):ix + +DEFVAR=(INT): iy = 1 +DEFVAR=(INT): iz = 1 + +DEFVAR = (REAL): x0 = -10e-9 +!DEFVAR = (REAL): zero = 10000e-9 +DEFVAR = (REAL): zero = 0.0 +!DEFVAR = (REAL): x1 = 20000e-9 +DEFVAR = (REAL): x1 = 10e-9 +!DEFVAR = (REAL): x1 = 0.25e-3 +DEFVAR = (REAL): x2 = 1.0e-3 + +DEFVAR = (REAL): y0 = 0.0 +DEFVAR = (REAL): y1 = 0.05e-3 + +DEFVAR = (REAL): z0 = 0.0 +DEFVAR = (REAL): z1 = 0.05e-3 +!==================================================================================================================================================== +! General +!==================================================================================================================================================== +ProjectName = 1D_mortonZ_ix +Debugvisu = T +DebugVisuLevel = 1 +NVisu = 1 +Mode = 1 +postscalemesh = T +meshscale = 1.0 +!jacobiantolerance = 1e-20 +useCurveds = F +SpaceQuandt = 1.0 +jacobianTolerance = 1e-19 + +sfc_type = mortonZ + +!==================================================================================================================================================== +! Boundary Conditions +!==================================================================================================================================================== +BoundaryName = BC_LEFT +BoundaryType = (/4,0,0,0/) +BoundaryName = BC_RIGHT +BoundaryType = (/4,0,0,0/) + +BoundaryName = BC_periodicy+ ! Periodic (+vv2) +BoundaryType = (/1,0,0,1/) ! Periodic (+vv2) +BoundaryName = BC_periodicy- ! Periodic (-vv2) +BoundaryType = (/1,0,0,-1/) ! Periodic (-vv2) + +BoundaryName = BC_periodicz+ ! Periodic (+vv3) +BoundaryType = (/1,0,0,2/) ! Periodic (+vv3) +BoundaryName = BC_periodicz- ! Periodic (-vv3) +BoundaryType = (/1,0,0,-2/) ! Periodic (-vv3) + +nVV = 2 ! Anzahl der Verschiebungsvektoren für periodische RB ( = Anzahl periodische Ränder) +VV = (/0. , y1 , 0./) ! Verschiebungsvektor 2 (y-Richtung) +VV = (/0. , 0. , z1/) ! Verschiebungsvektor 3 (z-Richtung) + +! Inner BC +BoundaryName = BC_DIELECTRIC ! BC index 7 +!BoundaryType = (/100,0,0,0/) +BoundaryType = (/20,0,0,0/) + + +!==================================================================================================================================================== +nZones = 3 +!==================================================================================================================================================== + +! Dielectric +Corner =(/x0,y0,z0,, zero,y0,z0,, zero,y1,z0,, x0,y1,z0,, x0,y0,z1,, zero,y0,z1,, zero,y1,z1,, x0,y1,z1 /) +nElems =(/i0,iy,iz/) +factor =(/f1,f2,f3/) +BCIndex =(/5 ,3 ,7 ,4 ,1 ,6/) ! +! =(/z-,y-,x+,y+,x-,z+/) ! Indices of Boundary Conditions +elemtype =108 +!==================================================================================================================================================== +! BL (for particle deposition) +Corner =(/zero,y0,z0,, x1,y0,z0,, x1,y1,z0,, zero,y1,z0,, zero,y0,z1,, x1,y0,z1,, x1,y1,z1,, zero,y1,z1 /) +nElems =(/i1,iy,iz/) +factor =(/f1,f2,f3/) +BCIndex =(/5 ,3 ,0 ,4 ,7 ,6/) ! +! =(/z-,y-,x+,y+,x-,z+/) ! Indices of Boundary Conditions +elemtype =108 +!==================================================================================================================================================== +! Space between electrode (right) and dielectric layer +Corner =(/x1,y0,z0,, x2,y0,z0,, x2,y1,z0,, x1,y1,z0,, x1,y0,z1,, x2,y0,z1,, x2,y1,z1,, x1,y1,z1 /) +nElems =(/ix,iy,iz/) +factor =(/f1,f2,f3/) +BCIndex =(/5 ,3 ,2 ,4 ,0 ,6/) ! +! =(/z-,y-,x+,y+,x-,z+/) ! Indices of Boundary Conditions +elemtype =108 +!==================================================================================================================================================== diff --git a/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/parameter.ini b/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/parameter.ini new file mode 100644 index 000000000..3ac22eb57 --- /dev/null +++ b/regressioncheck/NIG_convtest_poisson/Dielectric_slab_FPC/parameter.ini @@ -0,0 +1,144 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 800 +DoCalcErrorNorms = T +OutputErrorNormsToH5 = T + +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 ! Polynomial degree +!NVisu = 1 ! Number of visualization points +VisuParticles = T + +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = 1D_mortonZ_48_mesh.h5 , 1D_mortonZ_96_mesh.h5 , 1D_mortonZ_192_mesh.h5 , 1D_mortonZ_384_mesh.h5 , 1D_mortonZ_768_mesh.h5 , 1D_mortonZ_1536_mesh.h5 , 1D_mortonZ_3072_mesh.h5 +useCurveds = F + +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = 1D_ALD + +! =============================================================================== ! +! ANALYZE +! =============================================================================== ! +IterDisplayStep = 1 +Part-AnalyzeStep = 1 +Field-AnalyzeStep = 1 +Surface-AnalyzeStep = 1 + +PIC-OutputSource = T + +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +ManualTimeStep = 1.0e-10 +tend = 1.0e-10 +Analyze_dt = 1.0e-10 + +! =============================================================================== ! +! Field boundary conditions +! =============================================================================== ! +! Change boundary condition on wall from Neumann to Dirichlet with Phi = 0 V +BoundaryName = BC_RIGHT +BoundaryType = (/6,1/) ! Dirichlet with ExactFunc + Nbr of RefState (5: +-, 6: always positive) +RefState = (/ -10.0 , 0.0 , 0.0 /) ! RefState Nbr 1: Voltage, Frequency and Phase shift + +! FPC +BoundaryName = BC_DIELECTRIC +BoundaryType = (/20,1/) ! 20: activate FPC, 2: Group #1 + + +! =============================================================================== ! +! Dielectric +! =============================================================================== ! +DoDielectric = T +DielectricEpsR = 10.0 +!DielectricEpsR = 10000.0 +DielectricMuR = 1.0 +xyzDielectricMinMax = (/-1.0,0.0,-1.0,1.0,-1.0,1.0/) ! +!xyzDielectricMinMax = (/-1.0,10000.0e-9,-1.0,1.0,-1.0,1.0/) ! + +DielectricNoParticles = F + +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! + +Part-nSpecies = 1 +Part-maxParticleNumber = 20000 + +! =============================================================================== ! +! PARTICLE BOUNDARIES +! =============================================================================== ! +Part-FIBGMdeltas = (/ 1.000010e-3 , 0.05e-3 , 0.05e-3 /) +Part-FactorFIBGM = (/ 100 , 1 , 1 /) + +Part-nBounds = 7 + +Part-Boundary1-SourceName = BC_LEFT +Part-Boundary1-Condition = open + +Part-Boundary2-SourceName = BC_RIGHT +Part-Boundary2-Condition = open + +Part-Boundary3-SourceName = BC_periodicy+ +Part-Boundary3-Condition = periodic + +Part-Boundary4-SourceName = BC_periodicy- +Part-Boundary4-Condition = periodic + +Part-Boundary5-SourceName = BC_periodicz+ +Part-Boundary5-Condition = periodic + +Part-Boundary6-SourceName = BC_periodicz- +Part-Boundary6-Condition = periodic + +Part-nPeriodicVectors = 2 + +Part-Boundary7-SourceName = BC_DIELECTRIC +Part-Boundary7-Condition = reflective + +! =============================================================================== ! +! Species1 +! =============================================================================== ! +Part-Species1-ChargeIC = 2.5e-11 ! calculated to acquire sigma = 1e-2 C/m2 +Part-Species1-MassIC = 1.0 ! make super heavy +Part-Species1-MacroParticleFactor = 1.0e-4 + +Part-Species1-nInits = 0 + +!Part-Species1-Init1-SpaceIC = point +!Part-Species1-Init1-velocityDistribution = maxwell +!Part-Species1-Init1-MWTemperatureIC = 1 +!Part-Species1-Init1-ParticleNumber = 1 +!Part-Species1-Init1-RadiusIC = 0.!20E-6 +!Part-Species1-Init1-BasePointIC = (/0.01e-9 , 2.5e-5 , 2.5e-5/) +!Part-Species1-Init1-BaseVector1IC = (/0.0 , 0.0 , 0.0/) +!Part-Species1-Init1-BaseVector2IC = (/0.0 , 0.0 , 0.0/) +!Part-Species1-Init1-CylinderHeightIC = 0.!0E-6 +!Part-Species1-Init1-VeloIC = 0 +!Part-Species1-Init1-VeloVecIC = (/0.,0.,1./) +!Part-Species1-Init1-Tempelec = 1 + +Part-Species1-Init1-SpaceIC = cuboid +Part-Species1-Init1-velocityDistribution = maxwell_lpn +Part-Species1-Init1-MWTemperatureIC = 1.0 +Part-Species1-Init1-ParticleNumber = 10000 + +!Part-Species1-Init1-BasePointIC = (/-1e-12 , 0. , 0./) +!Part-Species1-Init1-BasePointIC = (/-5e-11 , 0. , 0./) +Part-Species1-Init1-BasePointIC = (/0. , 0. , 0./) +!Part-Species1-Init1-BasePointIC = (/5e-11 , 0. , 0./) +!Part-Species1-Init1-BasePointIC = (/10010e-9 , 0. , 0./) + +Part-Species1-Init1-BaseVector1IC = (/0. , 5e-5 , 0./) +Part-Species1-Init1-BaseVector2IC = (/0. , 0. , 5e-5/) +Part-Species1-Init1-NormalIC = (/1. , 0. , 0./) +Part-Species1-Init1-CuboidHeightIC = 1e-15 +Part-Species1-Init1-VeloIC = 0. +Part-Species1-Init1-VeloVecIC = (/0.,1.,0./) diff --git a/regressioncheck/NIG_convtest_poisson/Dielectric_sphere_in_sphere_curved_mortar/excludeBuild.ini b/regressioncheck/NIG_convtest_poisson/Dielectric_sphere_in_sphere_curved_mortar/excludeBuild.ini index 4a99af81d..2169008ef 100644 --- a/regressioncheck/NIG_convtest_poisson/Dielectric_sphere_in_sphere_curved_mortar/excludeBuild.ini +++ b/regressioncheck/NIG_convtest_poisson/Dielectric_sphere_in_sphere_curved_mortar/excludeBuild.ini @@ -1,4 +1,2 @@ -! Deactivate reggie for now -! Fix by implementing dielectric <-> vacuum mortar interfaces correctly -! Delete this file afterwards -PICLAS_EQNSYSNAME = poisson +! run only with particles +PICLAS_PARTICLES=OFF diff --git a/regressioncheck/NIG_convtest_poisson/Dielectric_sphere_in_sphere_curved_mortar/parameter.ini b/regressioncheck/NIG_convtest_poisson/Dielectric_sphere_in_sphere_curved_mortar/parameter.ini index b6d217335..e308ae6d6 100644 --- a/regressioncheck/NIG_convtest_poisson/Dielectric_sphere_in_sphere_curved_mortar/parameter.ini +++ b/regressioncheck/NIG_convtest_poisson/Dielectric_sphere_in_sphere_curved_mortar/parameter.ini @@ -6,16 +6,11 @@ maxIterCG = 12000 crossProductMetrics = F ! bad for hyperbolic equations (free stream preservation), maybe good for HDG?? - MeshFile = MESH3_sphere_center_004_002_NGeo2_mesh.h5, MESH3_sphere_center_008_004_NGeo2_mesh.h5 ! --> NGeo=2 - - useCurveds = T -!MeshFile = sphere_004_NGeo4_mesh.h5 DielectricRadiusValue = 1.0 - ! =============================================================================== ! ! EQUATION (linearscalaradvection) ! =============================================================================== ! @@ -26,56 +21,24 @@ TrackingMethod = refmapping ! OUTPUT / VISUALIZATION ! =============================================================================== ! ProjectName = sphere -!NVisu = 4 ! Number of visualization points -!NodeType_visu = VISU ! VISU... Equidistant points -!VarName = ElectricFieldX -!VarName = ElectricFieldY -!VarName = ElectricFieldZ -!Visu3D = T Logging = F WriteErrorFiles= F printRandomSeeds = F DoCalcErrorNorms = T ! =============================================================================== ! -! ANALYZE -! =============================================================================== ! -CalcKineticEnergy = T -CalcPotentialEnergy = T -CalcNumSpec = T -CalcInternalEnergy = T - -CalcTemp = T -CalcTransTemp = T ! noch nicht im trunk - -CalcPartBalance = T! T -> defekt - -CalcVelos = F! T -VelocityDirections = (/1,1,1,1/) ! x,y,z,abs - -CalcCollRates = T -CalcReacRates = T -Particles-DSMC-CalcQualityFactors = T - -Part-WriteMacroValues = T -Part-IterationForMacroVal = 100 -Part-WriteFieldsToVTK = T -! =============================================================================== ! ! HDF5-Output ! =============================================================================== ! PIC-OutputSource = T - ! =============================================================================== ! ! CALCULATION ! =============================================================================== ! -tend = 0.1!100.0E-12 -Analyze_dt = 0.1!100.0E-12 +tend = 0.1 +Analyze_dt = 0.1 Part-DelayTime = 1 ! delay time for particle push -!ManualTimeStep=1.12E-13 -ManualTimestep=1!e-13 ! 1E21: 1.12E-13 -! 1E23: 1E-14 -Particles-HaloEpsVelo=1!300E6 +ManualTimestep=1 +Particles-HaloEpsVelo=1 CFLscale = 0.1 ! Scaling of theoretical CFL number ! =============================================================================== ! @@ -86,7 +49,6 @@ DielectricMuR = 1 xyzDielectricMinMax = (/-1.0,1.0,-1.0,1.0,-1.0,1.0/) ! DielectricCheckRadius = T Dielectric_E_0 = -1. - ! =============================================================================== ! ! Field Boundaries ! =============================================================================== ! @@ -97,124 +59,32 @@ BoundaryType=(/2,200/) ! =============================================================================== ! ! PARTICLES ! =============================================================================== ! -Part-maxParticleNumber=5!7000000 -Part-nSpecies=1!7 -PIC-externalField=(/0.,0.,0.,0.,0.,0./) +Part-maxParticleNumber=5 +Part-nSpecies=1 Part-FIBGMdeltas=(/0.1,0.1,0.1/) PIC-Deposition-Type = shape_function PIC-shapefunction-radius = 0.3 -PIC-Depo-Periodic = FALSE Part-nBounds = 1 Part-Boundary1-SourceName = BC_outer Part-Boundary1-Condition = open - ! =============================================================================== ! ! DSMC ! =============================================================================== ! UseDSMC=F -Particles-DSMCElectronicDatabase=DSMCSpecies_electronic_state_full_Data.h5 ! when supplied: doQK=true -Particles-DSMCReservoirSim=false -Particles-NumberForDSMCOutputs=0 -Part-TimeFracForSampling=0.0 -Particles-DSMC-CollisMode=3 !(1:elast coll, 2: elast + rela, 3:chem) -Part-NumberOfRandomSeeds =2 -Particles-RandomSeed1= 1 -Particles-RandomSeed2= 2 - -! for chem reac + HDG -Particles-DSMC-UseOctree=T -Particles-DSMC-UseNearestNeighbour = T -Particles-OctreePartNumNode=80 -Particles-OctreePartNumNodeMin=50 - -EpsMergeElectronicState = 1.e-2 ! merge QK levels when difference falls below eps -Particles-DSMC-BackwardReacRate = T ! automatic reaction backward rate calculation (when foward rate is defined) -Particles-DSMC-PartitionMaxTemp = 1e9! maximale temperatur für allocation von kb=f(T), sonst abort -Particles-DSMC-PartitionInterval = 50 ! dT for Intervall generation of kb - ! =============================================================================== ! ! Species1 | Al ! =============================================================================== ! Part-Species1-ChargeIC = 1 -Part-Species1-MassIC = 100000!4.47908080018E-26 +Part-Species1-MassIC = 100000 Part-Species1-MacroParticleFactor = 88 Part-Species1-nInits = 1 Part-Species1-Init1-SpaceIC = point -Part-Species1-Init1-velocityDistribution = maxwell Part-Species1-Init1-MWTemperatureIC = 400 Part-Species1-Init1-ParticleNumber = 1 -Part-Species1-Init1-RadiusIC = 0.!20E-6 Part-Species1-Init1-BasePointIC = (/0.0,0.0,0.0/) -Part-Species1-Init1-BaseVector1IC = (/0.0,0.0,0.0/) -Part-Species1-Init1-BaseVector2IC = (/0.0,0.0,0.0/) -Part-Species1-Init1-CylinderHeightIC = 0.!0E-6 Part-Species1-Init1-VeloIC = 0 Part-Species1-Init1-VeloVecIC = (/0.,0.,1./) -Part-Species1-Init1-Tempelec = 400 -! =============================================================================== ! -! Species2, e- -! =============================================================================== ! -Part-Species2-ChargeIC = -1.60217653E-19 -Part-Species2-MassIC = 9.1093826E-31 -Part-Species2-MacroParticleFactor = 88 -Part-Species2-nInits = 1 - -Part-Species2-Init1-SpaceIC = cylinder -Part-Species2-Init1-velocityDistribution = maxwell -Part-Species2-Init1-MWTemperatureIC = 1.160e7 -Part-Species2-Init1-ParticleNumber = 2000000 -Part-Species2-Init1-RadiusIC = 20E-6 -Part-Species2-Init1-BasePointIC = (/0.0,0.0,0.0/) -Part-Species2-Init1-BaseVector1IC = (/1.0,0.0,0.0/) -Part-Species2-Init1-BaseVector2IC = (/0.0,1.0,0.0/) -Part-Species2-Init1-CylinderHeightIC = 70E-6 -Part-Species2-Init1-VeloIC = 0 -Part-Species2-Init1-VeloVecIC = (/0.,0.,1./) -! =============================================================================== ! -! Species3, Al+ -! =============================================================================== ! -Part-Species3-ChargeIC=1.60217653E-19 -Part-Species3-MassIC=4.4789897064E-26 -Part-Species3-MacroParticleFactor=88 -! =============================================================================== ! -! Species4, Al+2 -! =============================================================================== ! -Part-Species4-ChargeIC = 3.20435306000000E-19 -Part-Species4-MassIC = 4.4788986125E-26 -Part-Species4-MacroParticleFactor = 88 -Part-Species4-nInits = 1 - -Part-Species4-Init1-SpaceIC = cylinder -Part-Species4-Init1-velocityDistribution = maxwell -Part-Species4-Init1-MWTemperatureIC = 1.160e5 -Part-Species4-Init1-ParticleNumber = 1000000 -Part-Species4-Init1-RadiusIC = 20E-6 -Part-Species4-Init1-BasePointIC = (/0.0,0.0,0.0/) -Part-Species4-Init1-BaseVector1IC = (/1.0,0.0,0.0/) -Part-Species4-Init1-BaseVector2IC = (/0.0,1.0,0.0/) -Part-Species4-Init1-CylinderHeightIC = 70E-6 -Part-Species4-Init1-VeloIC = 0 -Part-Species4-Init1-VeloVecIC = (/0.,0.,1./) -Part-Species4-Init1-Tempelec = 1.160e5 -! =============================================================================== ! -! Species5, Al+3 -! =============================================================================== ! -Part-Species5-ChargeIC=4.80652959000000E-19 -Part-Species5-MassIC=4.4788075187E-26 -Part-Species5-MacroParticleFactor=88 -! =============================================================================== ! -! Species6, Al+4 -! =============================================================================== ! -Part-Species6-ChargeIC= 6.40870612000000E-19 -Part-Species6-MassIC=4.4787164249E-26 -Part-Species6-MacroParticleFactor=88 -! =============================================================================== ! -! Species7, Al+5 -! =============================================================================== ! -Part-Species7-ChargeIC= 8.010882650000E-19 -Part-Species7-MassIC=4.4786253311E-26 -Part-Species7-MacroParticleFactor=88 diff --git a/regressioncheck/NIG_convtest_poisson/Laplace_h_N1_mortar/CART_HEX_PERIODIC_MORTAR_FLIPPED_002_mesh.h5 b/regressioncheck/NIG_convtest_poisson/Laplace_h_N1_mortar/CART_HEX_PERIODIC_MORTAR_FLIPPED_002_mesh.h5 deleted file mode 100644 index 78e3744d3..000000000 Binary files a/regressioncheck/NIG_convtest_poisson/Laplace_h_N1_mortar/CART_HEX_PERIODIC_MORTAR_FLIPPED_002_mesh.h5 and /dev/null differ diff --git a/regressioncheck/NIG_convtest_poisson/Laplace_h_N1_mortar/CART_HEX_PERIODIC_MORTAR_FLIPPED_004_mesh.h5 b/regressioncheck/NIG_convtest_poisson/Laplace_h_N1_mortar/CART_HEX_PERIODIC_MORTAR_FLIPPED_004_mesh.h5 deleted file mode 100644 index 8b7bca95e..000000000 Binary files a/regressioncheck/NIG_convtest_poisson/Laplace_h_N1_mortar/CART_HEX_PERIODIC_MORTAR_FLIPPED_004_mesh.h5 and /dev/null differ diff --git a/regressioncheck/NIG_convtest_poisson/Laplace_h_N1_mortar/CART_HEX_PERIODIC_MORTAR_FLIPPED_008_mesh.h5 b/regressioncheck/NIG_convtest_poisson/Laplace_h_N1_mortar/CART_HEX_PERIODIC_MORTAR_FLIPPED_008_mesh.h5 deleted file mode 100644 index 0d26a81e5..000000000 Binary files a/regressioncheck/NIG_convtest_poisson/Laplace_h_N1_mortar/CART_HEX_PERIODIC_MORTAR_FLIPPED_008_mesh.h5 and /dev/null differ diff --git a/regressioncheck/NIG_convtest_poisson/Laplace_h_N1_mortar/excludeBuild.ini b/regressioncheck/NIG_convtest_poisson/Laplace_h_N1_mortar/excludeBuild.ini new file mode 100644 index 000000000..2160ac999 --- /dev/null +++ b/regressioncheck/NIG_convtest_poisson/Laplace_h_N1_mortar/excludeBuild.ini @@ -0,0 +1,2 @@ +! run only with PICLAS_PETSC = OFF +PICLAS_PETSC = ON diff --git a/regressioncheck/NIG_convtest_poisson/Laplace_h_N1_mortar/parameter.ini b/regressioncheck/NIG_convtest_poisson/Laplace_h_N1_mortar/parameter.ini index b2949c3e5..c4d04fef2 100644 --- a/regressioncheck/NIG_convtest_poisson/Laplace_h_N1_mortar/parameter.ini +++ b/regressioncheck/NIG_convtest_poisson/Laplace_h_N1_mortar/parameter.ini @@ -6,14 +6,8 @@ maxIterCG = 12000 crossProductMetrics = F ! bad for hyperbolic equations (free stream preservation), maybe good for HDG?? -!MeshFile = CART_HEX_PERIODIC_002_3D_mesh.h5,CART_HEX_PERIODIC_004_3D_mesh.h5,CART_HEX_PERIODIC_008_3D_mesh.h5 MeshFile = CART_HEX_PERIODIC_MORTAR_002_3D_mesh.h5, CART_HEX_PERIODIC_MORTAR_004_3D_mesh.h5, CART_HEX_PERIODIC_MORTAR_008_3D_mesh.h5 -! Cannot be used, if the periodic boundaries are changed here! -!MeshFile = CART_HEX_PERIODIC_MORTAR_FLIPPED_002_mesh.h5, CART_HEX_PERIODIC_MORTAR_FLIPPED_004_mesh.h5, CART_HEX_PERIODIC_MORTAR_FLIPPED_008_mesh.h5 -!MeshFile = CART_HEX_PERIODIC_MORTAR_FLIPPED_001_mesh.h5, CART_HEX_PERIODIC_MORTAR_FLIPPED_002_mesh.h5, CART_HEX_PERIODIC_MORTAR_FLIPPED_004_mesh.h5, CART_HEX_PERIODIC_MORTAR_FLIPPED_008_mesh.h5 - - useCurveds = F DielectricRadiusValue = 1.0 @@ -45,33 +39,9 @@ WriteErrorFiles = F printRandomSeeds = F DoCalcErrorNorms = T ! =============================================================================== ! -! ANALYZE -! =============================================================================== ! -CalcKineticEnergy = T -CalcPotentialEnergy = T -CalcNumSpec = T -CalcInternalEnergy = T - -CalcTemp = T -CalcTransTemp = T ! noch nicht im trunk - -CalcPartBalance = T! T -> defekt - -CalcVelos = F! T -VelocityDirections = (/1,1,1,1/) ! x,y,z,abs - -CalcCollRates = T -CalcReacRates = T -Particles-DSMC-CalcQualityFactors = T - -Part-WriteMacroValues = T -Part-IterationForMacroVal = 100 -Part-WriteFieldsToVTK = T -! =============================================================================== ! ! HDF5-Output ! =============================================================================== ! PIC-OutputSource = T - ! =============================================================================== ! ! CALCULATION ! =============================================================================== ! @@ -82,31 +52,18 @@ ManualTimestep = 1 Particles-HaloEpsVelo = 1 CFLscale = 0.1 ! Scaling of theoretical CFL number -! =============================================================================== ! -! Dielectric -! =============================================================================== ! -DoDielectric = F -!DielectricTestCase = FishEyeLens ! Greenwood 1999: A field picture of wave propagation (Maxwell 1860) -DielectricMuR = 1 -xyzDielectricMinMax = (/-1.0,1.0,-1.0,1.0,-1.0,1.0/) ! -DielectricCheckRadius = T -Dielectric_E_0 = -1. - ! =============================================================================== ! ! PARTICLES ! =============================================================================== ! Part-maxParticleNumber=5 Part-nSpecies=1 -PIC-externalField=(/0.,0.,0.,0.,0.,0./) Part-FIBGMdeltas=(/0.1,0.1,0.1/) - PIC-Deposition-Type = shape_function PIC-shapefunction-radius = 0.3 -PIC-Depo-Periodic = FALSE -Part-nBounds = 6 +Part-nBounds = 7 Part-Boundary1-SourceName = BC_z- Part-Boundary1-Condition = open Part-Boundary2-SourceName = BC_y- @@ -118,47 +75,15 @@ Part-Boundary4-Condition = open Part-Boundary5-SourceName = BC_x- Part-Boundary5-Condition = open Part-Boundary6-SourceName = BC_z+ +Part-Boundary6-Condition = open +Part-Boundary7-SourceName = inner -! =============================================================================== ! -! DSMC -! =============================================================================== ! UseDSMC=F -Particles-DSMCElectronicDatabase=DSMCSpecies_electronic_state_full_Data.h5 ! when supplied: doQK=true -Particles-DSMCReservoirSim=false -Particles-NumberForDSMCOutputs=0 -Part-TimeFracForSampling=0.0 -Particles-DSMC-CollisMode=3 !(1:elast coll, 2: elast + rela, 3:chem) -Part-NumberOfRandomSeeds =2 -Particles-RandomSeed1= 1 -Particles-RandomSeed2= 2 - - - -! HDG - -! for chem reac + HDG -Particles-DSMC-UseOctree=T -Particles-DSMC-UseNearestNeighbour = T -Particles-OctreePartNumNode=80 -Particles-OctreePartNumNodeMin=50 - - -!xyzPhysicalMinMax = (/-5.00E-01,5.00E-01,-5.00E-01,5.00E-01,-5.00E-01,5.00E-01,/) ! - - -EpsMergeElectronicState = 1.e-2 ! merge QK levels when difference falls below eps -Particles-DSMC-BackwardReacRate = T ! automatic reaction backward rate calculation (when foward rate is defined) -Particles-DSMC-PartitionMaxTemp = 1e9! maximale temperatur für allocation von kb=f(T), sonst abort -Particles-DSMC-PartitionInterval = 50 ! dT for Intervall generation of kb - - - - ! =============================================================================== ! ! Species1 | Al ! =============================================================================== ! Part-Species1-ChargeIC = 1 -Part-Species1-MassIC = 100000!4.47908080018E-26 +Part-Species1-MassIC = 100000 Part-Species1-MacroParticleFactor = 88 Part-Species1-nInits = 1 @@ -166,75 +91,6 @@ Part-Species1-Init1-SpaceIC = point Part-Species1-Init1-velocityDistribution = maxwell Part-Species1-Init1-MWTemperatureIC = 400 Part-Species1-Init1-ParticleNumber = 1 -Part-Species1-Init1-RadiusIC = 0.!20E-6 Part-Species1-Init1-BasePointIC = (/0.0,0.0,0.0/) -Part-Species1-Init1-BaseVector1IC = (/0.0,0.0,0.0/) -Part-Species1-Init1-BaseVector2IC = (/0.0,0.0,0.0/) -Part-Species1-Init1-CylinderHeightIC = 0.!0E-6 Part-Species1-Init1-VeloIC = 0 Part-Species1-Init1-VeloVecIC = (/0.,0.,1./) -Part-Species1-Init1-Tempelec = 400 -! =============================================================================== ! -! Species2, e- -! =============================================================================== ! -Part-Species2-VeloVecIC = (/0.,0.,1./) -Part-Species2-ChargeIC = -1.60217653E-19 -Part-Species2-MassIC = 9.1093826E-31 -Part-Species2-nInits = 1 - -Part-Species2-Init1-SpaceIC = cylinder -Part-Species2-Init1-velocityDistribution = maxwell -Part-Species2-Init1-MWTemperatureIC = 1.160e7 -Part-Species2-Init1-ParticleNumber = 2000000 -Part-Species2-Init1-RadiusIC = 20E-6 -Part-Species2-Init1-BasePointIC = (/0.0,0.0,0.0/) -Part-Species2-Init1-BaseVector1IC = (/1.0,0.0,0.0/) -Part-Species2-Init1-BaseVector2IC = (/0.0,1.0,0.0/) -Part-Species2-Init1-CylinderHeightIC = 70E-6 -Part-Species2-Init1-VeloIC = 0 -Part-Species2-Init1-MacroParticleFactor = 88 -! =============================================================================== ! -! Species3, Al+ -! =============================================================================== ! -Part-Species3-ChargeIC=1.60217653E-19 -Part-Species3-MassIC=4.4789897064E-26 -Part-Species3-MacroParticleFactor=88 -Part-Species3-Tempelec=1.160e5 -! =============================================================================== ! -! Species4, Al+2 -! =============================================================================== ! -Part-Species4-ChargeIC = 3.20435306000000E-19 -Part-Species4-MassIC = 4.4788986125E-26 -Part-Species4-MacroParticleFactor = 88 -Part-Species4-nInits = 1 - -Part-Species4-Init1-SpaceIC = cylinder -Part-Species4-Init1-velocityDistribution = maxwell -Part-Species4-Init1-MWTemperatureIC = 1.160e5 -Part-Species4-Init1-ParticleNumber = 1000000 -Part-Species4-Init1-RadiusIC = 20E-6 -Part-Species4-Init1-BasePointIC = (/0.0,0.0,0.0/) -Part-Species4-Init1-BaseVector1IC = (/1.0,0.0,0.0/) -Part-Species4-Init1-BaseVector2IC = (/0.0,1.0,0.0/) -Part-Species4-Init1-CylinderHeightIC = 70E-6 -Part-Species4-Init1-VeloIC = 0 -Part-Species4-Init1-VeloVecIC = (/0.,0.,1./) -Part-Species4-Init1-Tempelec = 1.160e5 -! =============================================================================== ! -! Species5, Al+3 -! =============================================================================== ! -Part-Species5-ChargeIC=4.80652959000000E-19 -Part-Species5-MassIC=4.4788075187E-26 -Part-Species5-MacroParticleFactor=88 -! =============================================================================== ! -! Species6, Al+4 -! =============================================================================== ! -Part-Species6-ChargeIC= 6.40870612000000E-19 -Part-Species6-MassIC=4.4787164249E-26 -Part-Species6-MacroParticleFactor=88 -! =============================================================================== ! -! Species7, Al+5 -! =============================================================================== ! -Part-Species7-ChargeIC= 8.010882650000E-19 -Part-Species7-MassIC=4.4786253311E-26 -Part-Species7-MacroParticleFactor=88 diff --git a/regressioncheck/NIG_convtest_poisson/builds.ini b/regressioncheck/NIG_convtest_poisson/builds.ini index ca6975ed5..ec646131a 100644 --- a/regressioncheck/NIG_convtest_poisson/builds.ini +++ b/regressioncheck/NIG_convtest_poisson/builds.ini @@ -2,10 +2,13 @@ binary=./bin/piclas ! fixed compiler flags -CMAKE_BUILD_TYPE = Release +CMAKE_BUILD_TYPE = Debug,Release LIBS_BUILD_HDF5 = OFF PICLAS_POLYNOMIAL_DEGREE = N PICLAS_EQNSYSNAME = poisson PICLAS_TIMEDISCMETHOD = RK3 LIBS_USE_MPI = ON PICLAS_NODETYPE = GAUSS +PICLAS_PARTICLES = ON,OFF +PICLAS_CODE_ANALYZE = ON,OFF +PICLAS_PETSC = ON,OFF diff --git a/regressioncheck/NIG_convtest_t_maxwell/builds.ini b/regressioncheck/NIG_convtest_t_maxwell/builds.ini index 337356014..30d2a5b72 100644 --- a/regressioncheck/NIG_convtest_t_maxwell/builds.ini +++ b/regressioncheck/NIG_convtest_t_maxwell/builds.ini @@ -1,18 +1,18 @@ ! relative binary path in build directory binary=./bin/piclas -! fixed important compiler flags -PICLAS_TIMEDISCMETHOD=RK3,RK4,CN,ImplicitO3,ImplicitO4,ROS46 -PICLAS_CODE_ANALYZE=ON -PICLAS_PARTICLES=ON +! variable compiler flags +PICLAS_TIMEDISCMETHOD = RK3,RK4,CN,ImplicitO3,ImplicitO4,ROS46 -! other -CMAKE_BUILD_TYPE=Release -LIBS_BUILD_HDF5 =OFF -PICLAS_POLYNOMIAL_DEGREE=N -PICLAS_EQNSYSNAME=maxwell -LIBS_USE_MPI =ON -PICLAS_NODETYPE=GAUSS +! fixed compiler flags +PICLAS_CODE_ANALYZE = ON +PICLAS_PARTICLES = ON +CMAKE_BUILD_TYPE = Release +LIBS_BUILD_HDF5 = OFF +PICLAS_POLYNOMIAL_DEGREE = N +PICLAS_EQNSYSNAME = maxwell +LIBS_USE_MPI = ON +PICLAS_NODETYPE = GAUSS ! do not mix multiple definitions for PICLAS_TIMEDISCMETHOD and PICLAS_EQNSYSNAME nocrosscombination:PICLAS_TIMEDISCMETHOD,PICLAS_EQNSYSNAME diff --git a/regressioncheck/NIG_dielectric/HDG_cylinder/parameter.ini b/regressioncheck/NIG_dielectric/HDG_cylinder/parameter.ini index c420f9033..7d6e6a64a 100644 --- a/regressioncheck/NIG_dielectric/HDG_cylinder/parameter.ini +++ b/regressioncheck/NIG_dielectric/HDG_cylinder/parameter.ini @@ -122,7 +122,6 @@ Part-nPeriodicVectors=2 ! =============================================================================== ! UseDSMC=F Particles-DSMCElectronicDatabase=DSMCSpecies_electronic_state_full_Data.h5 ! when supplied: doQK=true -Particles-DSMCReservoirSim=false Particles-NumberForDSMCOutputs=0 Part-TimeFracForSampling=0.0 Particles-DSMC-CollisMode=3 !(1:elast coll, 2: elast + rela, 3:chem) diff --git a/regressioncheck/NIG_dielectric/HDG_slab/parameter.ini b/regressioncheck/NIG_dielectric/HDG_slab/parameter.ini index 1afa7ca79..a2fb4ea30 100644 --- a/regressioncheck/NIG_dielectric/HDG_slab/parameter.ini +++ b/regressioncheck/NIG_dielectric/HDG_slab/parameter.ini @@ -127,7 +127,6 @@ Part-nPeriodicVectors=2 ! =============================================================================== ! UseDSMC=F Particles-DSMCElectronicDatabase=DSMCSpecies_electronic_state_full_Data.h5 ! when supplied: doQK=true -Particles-DSMCReservoirSim=false Particles-NumberForDSMCOutputs=0 Part-TimeFracForSampling=0.0 Particles-DSMC-CollisMode=3 !(1:elast coll, 2: elast + rela, 3:chem) diff --git a/regressioncheck/NIG_dielectric/HDG_sphere_in_box_analytical_BC/parameter.ini b/regressioncheck/NIG_dielectric/HDG_sphere_in_box_analytical_BC/parameter.ini index fab85c66e..0cc1a8e77 100644 --- a/regressioncheck/NIG_dielectric/HDG_sphere_in_box_analytical_BC/parameter.ini +++ b/regressioncheck/NIG_dielectric/HDG_sphere_in_box_analytical_BC/parameter.ini @@ -123,7 +123,6 @@ Part-Boundary6-Condition = open ! =============================================================================== ! UseDSMC=F Particles-DSMCElectronicDatabase=DSMCSpecies_electronic_state_full_Data.h5 ! when supplied: doQK=true -Particles-DSMCReservoirSim=false Particles-NumberForDSMCOutputs=0 Part-TimeFracForSampling=0.0 Particles-DSMC-CollisMode=3 !(1:elast coll, 2: elast + rela, 3:chem) diff --git a/regressioncheck/NIG_dielectric/HDG_sphere_in_box_potential_BC/parameter.ini b/regressioncheck/NIG_dielectric/HDG_sphere_in_box_potential_BC/parameter.ini index fe7fb8648..3f2e1095e 100644 --- a/regressioncheck/NIG_dielectric/HDG_sphere_in_box_potential_BC/parameter.ini +++ b/regressioncheck/NIG_dielectric/HDG_sphere_in_box_potential_BC/parameter.ini @@ -133,7 +133,6 @@ Part-nPeriodicVectors=2 ! =============================================================================== ! UseDSMC=F Particles-DSMCElectronicDatabase=DSMCSpecies_electronic_state_full_Data.h5 ! when supplied: doQK=true -Particles-DSMCReservoirSim=false Particles-NumberForDSMCOutputs=0 Part-TimeFracForSampling=0.0 Particles-DSMC-CollisMode=3 !(1:elast coll, 2: elast + rela, 3:chem) diff --git a/regressioncheck/NIG_dielectric/HDG_sphere_in_sphere_analytical_BC/parameter.ini b/regressioncheck/NIG_dielectric/HDG_sphere_in_sphere_analytical_BC/parameter.ini index a4a1d9041..e40b6f32d 100644 --- a/regressioncheck/NIG_dielectric/HDG_sphere_in_sphere_analytical_BC/parameter.ini +++ b/regressioncheck/NIG_dielectric/HDG_sphere_in_sphere_analytical_BC/parameter.ini @@ -96,7 +96,6 @@ Part-Boundary1-Condition = open ! =============================================================================== ! UseDSMC=F Particles-DSMCElectronicDatabase=DSMCSpecies_electronic_state_full_Data.h5 ! when supplied: doQK=true -Particles-DSMCReservoirSim=false Particles-NumberForDSMCOutputs=0 Part-TimeFracForSampling=0.0 Particles-DSMC-CollisMode=3 !(1:elast coll, 2: elast + rela, 3:chem) diff --git a/regressioncheck/NIG_poisson_PETSC/poisson/analyze.ini b/regressioncheck/NIG_poisson_PETSC/poisson/analyze.ini index 029e97b63..33d062d8f 100644 --- a/regressioncheck/NIG_poisson_PETSC/poisson/analyze.ini +++ b/regressioncheck/NIG_poisson_PETSC/poisson/analyze.ini @@ -21,7 +21,7 @@ integrate_line_tolerance_type = relative ! relative or absolute ! compare the last row in SurfaceAnalyze.csv with a reference file compare_data_file_name = SurfaceAnalyze.csv compare_data_file_reference = SurfaceAnalyze_reference.csv -compare_data_file_tolerance = 80e-2 ! 1e-2 +compare_data_file_tolerance = 85e-2 ! 1e-2 compare_data_file_tolerance_type = relative ! =================================================================================================================== diff --git a/regressioncheck/NIG_sanitize/poisson/parameter.ini b/regressioncheck/NIG_sanitize/poisson/parameter.ini index 1ff1e4470..0772af05f 100644 --- a/regressioncheck/NIG_sanitize/poisson/parameter.ini +++ b/regressioncheck/NIG_sanitize/poisson/parameter.ini @@ -121,29 +121,9 @@ Part-PartLorentzType = 3 ! old ! =============================================================================== ! ! DSMC ! =============================================================================== ! -! UseDSMC=false -! Particles-DSMCReservoirSim=false -! Particles-NumberForDSMCOutputs=0 -! Part-TimeFracForSampling=0.0 -! Particles-DSMC-CollisMode=3 !(1:elast coll, 2: elast + rela, 3:chem) -! Part-NumberOfRandomSeeds =2 -! Particles-RandomSeed1= 1 -! Particles-RandomSeed2= 2 -! !ManualTimeStep=3.3E-13 -! -! Particles-HaloEpsVelo=300E6 -! epsCG=1e-6 ! 1.0E-6 -! maxIterCG=2000 !'500' -! ! MISC -! -! xyzPhysicalMinMax = (/-5.00E-01,5.00E-01,-5.00E-01,5.00E-01,-5.00E-01,5.00E-01,/) ! - - - UseDSMC=T ! yolo Particles-DSMC-ElectronicModel= 1 Particles-DSMCElectronicDatabase=DSMCSpecies_electronic_state_full_Data.h5 ! when supplied: doQK=true -Particles-DSMCReservoirSim=false Particles-NumberForDSMCOutputs=0 Part-TimeFracForSampling=0.0 Particles-DSMC-CollisMode=3 !(1:elast coll, 2: elast + rela, 3:chem) diff --git a/regressioncheck/NIG_tracking_DSMC/ANSA_box/hopr.ini b/regressioncheck/NIG_tracking_DSMC/ANSA_box/hopr.ini index d0200dadd..ea0bcdca1 100644 --- a/regressioncheck/NIG_tracking_DSMC/ANSA_box/hopr.ini +++ b/regressioncheck/NIG_tracking_DSMC/ANSA_box/hopr.ini @@ -1,38 +1,25 @@ !=============================================================================== ! ! OUTPUT !=============================================================================== ! - ProjectName =tildbox ! name of the project (used for filenames) - Debugvisu =F ! Write debug mesh to tecplot file - Logging =F ! Write log files +ProjectName = tildbox ! name of the project (used for filenames) +Debugvisu = F ! Write debug mesh to tecplot file +Logging = F ! Write log files !=============================================================================== ! ! MESH !=============================================================================== ! - Mode =4 ! 1 Cartesian 2 gambit file 3 CGNS - nZones =1 ! number of zones - nMeshFiles =1 ! number of meshfiles - FileName =tildbox ! name of mesh file - useCurveds =F ! T if curved boundaries defined - SpaceQuandt =1. ! - ConformConnect=T - !meshscale =0.001 - meshscale =1.0 +Mode = 4 ! 1 Cartesian 2 gambit file 3 CGNS +nZones = 1 ! number of zones +nMeshFiles = 1 ! number of meshfiles +FileName = tildbox ! name of mesh file +useCurveds = F ! T if curved boundaries defined +SpaceQuandt = 1. ! +ConformConnect = T +meshscale = 1.0 !=============================================================================== ! ! BOUNDARY CONDITIONS !=============================================================================== ! - nUserDefinedBoundaries=1 - BoundaryName=BC_Open ! Outflow: open (absorbing) [for MAXWELL] - BoundaryType=(/3,0,0,0/) ! Outflow: open (absorbing) [for MAXWELL] - -!=============================================================================== ! -! BASIS -!=============================================================================== ! - NVisu = 7 - -!=============================================================================== ! -! SEARCH -!=============================================================================== ! -! nElemsNodeSearch=50 -! RefineSideSearch=50 - +nUserDefinedBoundaries = 1 +BoundaryName = BC_Open ! Outflow: open (absorbing) [for MAXWELL] +BoundaryType = (/3,0,0,0/) ! Outflow: open (absorbing) [for MAXWELL] diff --git a/regressioncheck/NIG_tracking_DSMC/ANSA_box/parameter.ini b/regressioncheck/NIG_tracking_DSMC/ANSA_box/parameter.ini index 0174d1da7..4744331ee 100644 --- a/regressioncheck/NIG_tracking_DSMC/ANSA_box/parameter.ini +++ b/regressioncheck/NIG_tracking_DSMC/ANSA_box/parameter.ini @@ -1,13 +1,10 @@ ! =============================================================================== ! -! EQUATION (linearscalaradvection) -! =============================================================================== ! -IniExactFunc = 0 -! =============================================================================== ! ! DISCRETIZATION ! =============================================================================== ! N = 1 ! Polynomial degree GeometricNGeo = 1 ! Degree of mesh representation NAnalyze = 10 ! Number of analyze points +IniExactFunc = 0 ! =============================================================================== ! ! MESH ! =============================================================================== ! @@ -20,13 +17,17 @@ BoundaryType=(/4,0/) ! OUTPUT / VISUALIZATION ! =============================================================================== ! ProjectName = tildbox -NVisu = 4 ! Number of visualization points +NVisu = 1 ! Number of visualization points CalcKineticEnergy = TRUE CalcTransTemp = TRUE Logging = F printRandomSeeds = F DoCalcErrorNorms = T FlushInitialState = T + +Part-WriteMacroSurfaceValues = T +DSMC-nSurfSample = 2 +Part-IterationForMacroVal = 100 ! =============================================================================== ! ! CALCULATION ! =============================================================================== ! diff --git a/regressioncheck/NIG_tracking_DSMC/curved/parameter.ini b/regressioncheck/NIG_tracking_DSMC/curved/parameter.ini index 4d9d4567c..ec94670d7 100644 --- a/regressioncheck/NIG_tracking_DSMC/curved/parameter.ini +++ b/regressioncheck/NIG_tracking_DSMC/curved/parameter.ini @@ -21,6 +21,7 @@ RefMappingEps = 1e-5 RefMappingGuess = 3 BezierNewtonTolerance = 1e-4 BezierSplitLimit = 0.8 +Part-MPI-UNFP-afterPartSend = true ! =============================================================================== ! ! OUTPUT / VISUALIZATION ! =============================================================================== ! diff --git a/regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/DSMC.ini b/regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/DSMC.ini deleted file mode 100644 index 996695049..000000000 --- a/regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/DSMC.ini +++ /dev/null @@ -1,21 +0,0 @@ -! =============================================================================== ! -! Species1, N2 -! =============================================================================== ! -Part-Species1-SpeciesName = N2 -Part-Species1-InteractionID = 2 -Part-Species1-Tref = 273 -Part-Species1-dref = 4.17E-10 -Part-Species1-omega = 0.24 -Part-Species1-CharaTempVib = 3393.3 -Part-Species1-Ediss_eV = 9.79 -! =============================================================================== ! -! Species2, O2 -! =============================================================================== ! -Part-Species2-SpeciesName = O2 -Part-Species2-InteractionID = 2 -Part-Species2-Tref = 273 -Part-Species2-dref = 3.98E-10 -Part-Species2-omega = 0.24 -Part-Species2-CharaTempVib = 2272.8 -Part-Species2-Ediss_eV = 5.16 - diff --git a/regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/readme.md b/regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/readme.md deleted file mode 100644 index 7d59cfd97..000000000 --- a/regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/readme.md +++ /dev/null @@ -1,4 +0,0 @@ -# BGK-Flow - Hypersonic flow around a 70° Cone (Axisymmetric) -* Simulation of a hypersonic N2/O2 flow around a 70° blunted cone at M = 20 -* Test case based on Allègre, J., Bisch, D., & Lengrand, J. C. (1997). Experimental Rarefied Heat Transfer at Hypersonic Conditions over 70-Degree Blunted Cone. Journal of Spacecraft and Rockets, 34(6), 724–728. https://doi.org/10.2514/2.3302 -* Comparison of the heat flux with a reference surface state file (produced with DSMC) diff --git a/regressioncheck/WEK_BGKFlow/Flow_N2_70degCone/parameter.ini b/regressioncheck/WEK_BGKFlow/Flow_N2_70degCone/parameter.ini index ed443a8a9..124d03216 100644 --- a/regressioncheck/WEK_BGKFlow/Flow_N2_70degCone/parameter.ini +++ b/regressioncheck/WEK_BGKFlow/Flow_N2_70degCone/parameter.ini @@ -32,6 +32,7 @@ PartWeightLoadBalance = T DoInitialAutoRestart = T InitialAutoRestart-PartWeightLoadBalance = T LoadBalanceMaxSteps = 2 ! one initial and one at 5E-4 +UseH5IOLoadBalance = T CalcSurfaceImpact = F ! =============================================================================== ! @@ -91,7 +92,6 @@ Particles-NumberForDSMCOutputs = 1 Part-TimeFracForSampling = 0.5 Particles-DSMC-CalcSurfaceVal = T Particles-DSMC-CalcQualityFactors = T -Particles-DSMCReservoirSim = F Particles-DSMC-CollisMode = 2 !(1:elast coll, 2: elast + rela, 3:chem) Part-NumberOfRandomSeeds = 2 Particles-RandomSeed1 = 1 diff --git a/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_Ar-He/CouetteFlow_DSMCState_001.000000_CollInt_ref.h5 b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_Ar-He/CouetteFlow_DSMCState_001.000000_CollInt_ref.h5 index 6091c7653..a4322bc38 100644 Binary files a/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_Ar-He/CouetteFlow_DSMCState_001.000000_CollInt_ref.h5 and b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_Ar-He/CouetteFlow_DSMCState_001.000000_CollInt_ref.h5 differ diff --git a/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_Ar-He/CouetteFlow_DSMCState_001.000000_Wilke_ref.h5 b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_Ar-He/CouetteFlow_DSMCState_001.000000_Wilke_ref.h5 index 6aa323bb9..3cc6b5f34 100644 Binary files a/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_Ar-He/CouetteFlow_DSMCState_001.000000_Wilke_ref.h5 and b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_Ar-He/CouetteFlow_DSMCState_001.000000_Wilke_ref.h5 differ diff --git a/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/CouetteFlow_DSMCState_001.000000_ref.h5 b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/CouetteFlow_DSMCState_001.000000_ref.h5 new file mode 100644 index 000000000..7a1197320 Binary files /dev/null and b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/CouetteFlow_DSMCState_001.000000_ref.h5 differ diff --git a/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/DSMC.ini b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/DSMC.ini new file mode 100644 index 000000000..e606a8d77 --- /dev/null +++ b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/DSMC.ini @@ -0,0 +1,26 @@ +! =============================================================================== ! +! Species1, CO2 +! =============================================================================== ! +Part-Species1-SpeciesName = CO2 +Part-Species1-PolyatomicMol = true +Part-Species1-InteractionID = 2 +Part-Species1-Tref = 273 +Part-Species1-dref = 5.10E-10 +Part-Species1-omega = 0.24 +Part-Species1-NumOfAtoms = 3 +Part-Species1-LinearMolec = true +Part-Species1-CharaTempVib1 = 959.66 +Part-Species1-CharaTempVib2 = 959.66 +Part-Species1-CharaTempVib3 = 1918.6 +Part-Species1-CharaTempVib4 = 3382 +Part-Species1-Ediss_eV = 5.45 +! =============================================================================== ! +! Species2, N2 +! =============================================================================== ! +Part-Species2-SpeciesName = N2 +Part-Species2-InteractionID = 2 +Part-Species2-Tref = 273 +Part-Species2-dref = 4.17E-10 +Part-Species2-omega = 0.24 +Part-Species2-CharaTempVib = 3393.3 +Part-Species2-Ediss_eV = 9.79 diff --git a/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/analyze.ini b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/analyze.ini new file mode 100644 index 000000000..550e3909b --- /dev/null +++ b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/analyze.ini @@ -0,0 +1,8 @@ +! hdf5 diff +h5diff_file = CouetteFlow_DSMCState_001.000000.h5 +h5diff_reference_file = CouetteFlow_DSMCState_001.000000_ref.h5 +h5diff_data_set = ElemData +h5diff_tolerance_value = 4 +h5diff_tolerance_type = absolute +h5diff_max_differences = 600 ! Allowed differences for 3x100 densities and 3x100 vibrational temperatures +h5diff_one_diff_per_run = T diff --git a/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/command_line.ini b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/command_line.ini new file mode 100644 index 000000000..a2534cbf8 --- /dev/null +++ b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/command_line.ini @@ -0,0 +1,2 @@ +MPI=5 +cmd_suffix=DSMC.ini diff --git a/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/externals.ini b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/externals.ini new file mode 100644 index 000000000..38d2ee749 --- /dev/null +++ b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/externals.ini @@ -0,0 +1,9 @@ +! --- Externals Tool Reggie +MPI = 1 , 1 ! Single execution +externalbinary = ./bin/piclas2vtk , ./bin/hopr ! Relative binary path in build directory +externaldirectory = post-vtk-DSMC-conversion , ./pre-hopr ! Directory name, where the files are located for the external tool reggie +externalruntime = post , pre ! Run after piclas is completed (post: after, pre: before) +cmd_suffix = ../CouetteFlow_DSMCState_001.000000.h5 , ! Suffix for the binary execution +cmd_pre_execute = cp\s-r\s../pre-hopr\s. , ! "\s" resembles a white space character in the command (simply using " " is not allowed) + +nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix,cmd_pre_execute diff --git a/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/parameter.ini b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/parameter.ini new file mode 100644 index 000000000..aa3a184ae --- /dev/null +++ b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/parameter.ini @@ -0,0 +1,136 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 0 +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 ! Polynomial degree +NAnalyze = 1 ! Number of analyze points +CFLscale = 0.2 ! Scaling of theoretical CFL number +! =============================================================================== ! +! POSTI +! =============================================================================== ! +NVisu = 1 ! Number of visualization points +TimeStampLength = 10 +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = pre-hopr/tunnel_mesh.h5 +useCurveds = F +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = CouetteFlow +Logging = F +WriteErrorFiles = F +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +IterDisplayStep = 1000 +Part-AnalyzeStep = 1000 + +tend = 1.0 +Analyze_dt = 0.25 + +ManualTimeStep = 1E-5 + +Particles-NumberForDSMCOutputs=1 +Part-TimeFracForSampling=0.75 +! =============================================================================== ! +! LOAD BALANCE +! =============================================================================== ! +DoLoadBalance = T +PartWeightLoadBalance = T + +! Initial load balance +DoInitialAutoRestart = T +InitialAutoRestart-PartWeightLoadBalance = T +LoadBalanceMaxSteps = 2 +Load-DeviationThreshold = 1E-9 +! =============================================================================== ! +! ESBGK +! =============================================================================== ! +Particles-BGK-CollModel = 1 ! 1: ESBGK, 2: SBGK, 3: BGK +Particles-BGK-MixtureModel = 2 +! =============================================================================== ! +! BOUNDARIES +! =============================================================================== ! +Part-nBounds=6 +Part-Boundary1-SourceName=BC_periodicx+ +Part-Boundary1-Condition=periodic +Part-Boundary2-SourceName=BC_periodicx- +Part-Boundary2-Condition=periodic +Part-Boundary3-SourceName=BC_periodicy+ +Part-Boundary3-Condition=reflective +Part-Boundary3-MomentumACC=1. +Part-Boundary3-TransACC=1. +Part-Boundary3-WallTemp=273. +Part-Boundary3-WallVelo=(/350,0.,0./) +Part-Boundary4-SourceName=BC_periodicy- +Part-Boundary4-Condition=reflective +Part-Boundary4-MomentumACC=1. +Part-Boundary4-TransACC=1. +Part-Boundary4-WallTemp=273. +Part-Boundary4-WallVelo=(/-350,0.,0./) +Part-Boundary5-SourceName=BC_periodicz+ +Part-Boundary5-Condition=periodic +Part-Boundary6-SourceName=BC_periodicz- +Part-Boundary6-Condition=periodic +Part-nPeriodicVectors=2 +Part-FIBGMdeltas=(/0.005,0.005,0.005/) +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-maxParticleNumber=50000 +Part-nSpecies=2 +Part-Species1-MacroParticleFactor=1E11 +Part-Species2-MacroParticleFactor=1E11 +! =============================================================================== ! +! Species1 CO2 +! =============================================================================== ! +Part-Species1-MassIC = 7.306E-26 +Part-Species1-ChargeIC=0 + +Part-Species1-nInits=1 +Part-Species1-Init1-SpaceIC=cuboid +Part-Species1-Init1-PartDensity=6.5E19 +Part-Species1-Init1-velocityDistribution=maxwell_lpn +Part-Species1-Init1-MWTemperatureIC=273. +Part-Species1-Init1-TempVib=273. +Part-Species1-Init1-TempRot=273. +Part-Species1-Init1-BasePointIC=(/0.0,-0.5,0.0/) +Part-Species1-Init1-BaseVector1IC=(/0.005,0.0,0.0/) +Part-Species1-Init1-BaseVector2IC=(/0.,1.0,0.0/) +Part-Species1-Init1-CuboidHeightIC=0.005 +Part-Species1-Init1-VeloIC=0.0 +Part-Species1-Init1-VeloVecIC=(/1.,0.,0./) +! =============================================================================== ! +! Species2 N2 +! =============================================================================== ! +Part-Species2-ChargeIC=0 +Part-Species2-MassIC=4.65E-26 ! N2 Molecular Mass + +Part-Species2-nInits=1 +Part-Species2-Init1-SpaceIC=cuboid +Part-Species2-Init1-PartDensity=6.5E19 +Part-Species2-Init1-velocityDistribution=maxwell_lpn +Part-Species2-Init1-MWTemperatureIC=273. +Part-Species2-Init1-TempVib=273. +Part-Species2-Init1-TempRot=273. +Part-Species2-Init1-BasePointIC=(/0.0,-0.5,0.0/) +Part-Species2-Init1-BaseVector1IC=(/0.005,0.0,0.0/) +Part-Species2-Init1-BaseVector2IC=(/0.,1.0,0.0/) +Part-Species2-Init1-CuboidHeightIC=0.005 +Part-Species2-Init1-VeloIC=0.0 +Part-Species2-Init1-VeloVecIC=(/1.,0.,0./) +! =============================================================================== ! +! DSMC +! =============================================================================== ! +Particles-DSMC-CalcQualityFactors=true +UseDSMC=true +Particles-DSMC-CollisMode=2 !(1:elast coll, 2: elast + rela, 3:chem) +Part-NumberOfRandomSeeds =2 +Particles-RandomSeed1= 1 +Particles-RandomSeed2= 2 +Particles-HaloEpsVelo = 9000 diff --git a/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/post-vtk-DSMC-conversion/parameter.ini b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/post-vtk-DSMC-conversion/parameter.ini new file mode 100644 index 000000000..26b9fd923 --- /dev/null +++ b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/post-vtk-DSMC-conversion/parameter.ini @@ -0,0 +1 @@ +NVisu = 1 \ No newline at end of file diff --git a/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/pre-hopr/hopr.ini b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/pre-hopr/hopr.ini new file mode 100755 index 000000000..17388af01 --- /dev/null +++ b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/pre-hopr/hopr.ini @@ -0,0 +1,39 @@ +! =============================================================================== ! +! PREPROC +! =============================================================================== ! +projectname=tunnel +mode=1 ! 1 Cartesian 2 gambit file 3 CGNS +useCurveds=F +DebugVisu=T +!=============================================================================== ! +! MESH +!=============================================================================== ! + Mode =1 ! 1 Cartesian 2 gambit file 3 CGNS + nZones =1 ! number of zones + Corner =(/0.,-0.5,0.,,0.005,-0.5,0.,,0.005,0.5,0.,,0.,0.5,0.,,0.,-0.5,0.005,,0.005,-0.5,0.005,,0.005,0.5,0.005,,0.,0.5,0.005/) + nElems =(/1,100,1/) + BCIndex =(/5,3,2,4,1,6/) ! Indices of UserDefinedBoundaries + elemtype =108 ! Elementform (108: Hexaeder) + useCurveds =F ! T if curved boundaries defined + SpaceQuandt =1. ! characteristic length of the mesh + ConformConnect=T + +!=============================================================================== ! +! BOUNDARY CONDITIONS +!=============================================================================== ! + nUserDefinedBoundaries=6 + BoundaryName=BC_periodicx+ ! Periodic (+vv1) + BoundaryType=(/1,0,0,1/) ! Periodic (+vv1) + BoundaryName=BC_periodicx- ! Periodic (-vv1) + BoundaryType=(/1,0,0,-1/) ! Periodic (-vv1) + BoundaryName=BC_periodicy+ ! Periodic (+vv2) + BoundaryType=(/4,0,0,0/) ! Periodic (+vv2) + BoundaryName=BC_periodicy- ! Periodic (-vv2) + BoundaryType=(/4,0,0,0/) ! Periodic (-vv2) + BoundaryName=BC_periodicz+ ! Periodic (+vv3) + BoundaryType=(/1,0,0,2/) ! Periodic (+vv3) + BoundaryName=BC_periodicz- ! Periodic (-vv3) + BoundaryType=(/1,0,0,-2/) ! Periodic (-vv3) + nVV=2 ! Anzahl der Verschiebungsvektoren für periodische RB (=Anzahl periodische Ränder) + VV=(/0.005,0.,0./) ! Verschiebungsvektor 1 (x-Richtung) + VV=(/0.,0.,0.005/) ! Verschiebungsvektor 3 (z-Richtung) diff --git a/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/readme.md b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/readme.md new file mode 100644 index 000000000..21d214e4d --- /dev/null +++ b/regressioncheck/WEK_BGKFlow/MultiSpec_Supersonic_Couette_CO2-N2/readme.md @@ -0,0 +1,3 @@ +# BGK Multispecies - Supersonic Couette flow +* Simulation of supersonic Couette flow: upper (y+) and lower (y-) boundaries with a wall velocity of +/-350 m/s, periodic boundary conditions in x and z +* CO2-N2 mixture diff --git a/regressioncheck/WEK_DSMC/1D_Sod_Shocktube/command_line.ini b/regressioncheck/WEK_DSMC/1D_Sod_Shocktube/command_line.ini index 2df6de114..11fbc4524 100644 --- a/regressioncheck/WEK_DSMC/1D_Sod_Shocktube/command_line.ini +++ b/regressioncheck/WEK_DSMC/1D_Sod_Shocktube/command_line.ini @@ -1,2 +1,2 @@ -MPI=1 +MPI=6 cmd_suffix=DSMC.ini diff --git a/regressioncheck/WEK_DSMC/1D_Sod_Shocktube/parameter.ini b/regressioncheck/WEK_DSMC/1D_Sod_Shocktube/parameter.ini index bc7e81ec5..35c1431c8 100644 --- a/regressioncheck/WEK_DSMC/1D_Sod_Shocktube/parameter.ini +++ b/regressioncheck/WEK_DSMC/1D_Sod_Shocktube/parameter.ini @@ -2,7 +2,7 @@ ! =============================================================================== ! ! DISCRETIZATION ! =============================================================================== ! -N = 2 ! Polynomial degree +N = 1 ! Polynomial degree NAnalyze = 1 ! Number of analyze points IniExactFunc = 0 CFLscale = 0.2 ! Scaling of theoretical CFL number @@ -22,8 +22,15 @@ IterDisplayStep = 500 ! CALCULATION ! =============================================================================== ! tend = 2.25E-5 -Analyze_dt = 2.25E-5 +Analyze_dt = 7.5E-6 Particles-Symmetry-Order=1 +! Load balancing +DoLoadBalance = T +PartWeightLoadBalance = T +DoInitialAutoRestart = T +InitialAutoRestart-PartWeightLoadBalance = T +Load-DeviationThreshold = 0.01 +LoadBalanceMaxSteps = 3 ! =============================================================================== ! ! PARTICLES ! =============================================================================== ! diff --git a/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/PartAnalyze_ref.csv b/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/PartAnalyze_ref.csv new file mode 100644 index 000000000..956174e00 --- /dev/null +++ b/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/PartAnalyze_ref.csv @@ -0,0 +1,22 @@ +001-TIME,002-NumDens-Spec-001,003-Massflow-Spec-001-SF-001,004-Pressure-Spec-001-SF-001,005-Massflow-Spec-001-SF-002,006-Pressure-Spec-001-SF-002 +0.00E+00,6.00E+20,0.00E+00,0.00E+00,0.00E+00,0.00E+00 +1.00E-06,6.07E+20,5.74E-09,3.68E+00,8.00E-11,2.53E+00 +2.00E-06,6.16E+20,6.90E-09,4.15E+00,8.77E-11,2.51E+00 +3.00E-06,6.25E+20,6.73E-09,4.74E+00,1.45E-10,2.49E+00 +4.00E-06,6.33E+20,6.16E-09,5.08E+00,7.25E-11,2.51E+00 +5.00E-06,6.39E+20,5.24E-09,5.25E+00,7.52E-11,2.53E+00 +6.00E-06,6.45E+20,4.55E-09,5.28E+00,3.99E-11,2.54E+00 +7.00E-06,6.50E+20,3.92E-09,5.27E+00,7.47E-11,2.54E+00 +8.00E-06,6.54E+20,3.43E-09,5.24E+00,8.42E-11,2.53E+00 +9.00E-06,6.58E+20,2.96E-09,5.22E+00,7.68E-11,2.52E+00 +1.00E-05,6.61E+20,2.59E-09,5.19E+00,0.00E+00,2.52E+00 +1.10E-05,6.64E+20,2.37E-09,5.16E+00,-3.85E-11,2.53E+00 +1.20E-05,6.67E+20,2.10E-09,5.13E+00,-1.51E-11,2.52E+00 +1.30E-05,6.70E+20,1.99E-09,5.09E+00,3.91E-11,2.51E+00 +1.40E-05,6.72E+20,1.92E-09,5.05E+00,3.06E-11,2.53E+00 +1.50E-05,6.74E+20,1.78E-09,5.06E+00,5.21E-11,2.53E+00 +1.60E-05,6.76E+20,1.69E-09,5.06E+00,3.24E-11,2.52E+00 +1.70E-05,6.79E+20,1.70E-09,5.04E+00,4.73E-11,2.52E+00 +1.80E-05,6.81E+20,1.66E-09,5.03E+00,-1.33E-11,2.53E+00 +1.90E-05,6.83E+20,1.64E-09,5.05E+00,1.94E-11,2.53E+00 +2.00E-05,6.85E+20,1.54E-09,5.05E+00,5.84E-12,2.53E+00 diff --git a/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/analyze.ini b/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/analyze.ini new file mode 100644 index 000000000..b9c801897 --- /dev/null +++ b/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/analyze.ini @@ -0,0 +1,6 @@ +! compare columns in a data file +compare_column_file = PartAnalyze.csv ! data file name +compare_column_reference_file = PartAnalyze_ref.csv ! reference data file name +compare_column_index = 2,3,5 ! Comparison of mass flow (only at SF=1) and pressure values at BCs +compare_column_tolerance_value = 20e-2 ! tolerance +compare_column_tolerance_type = relative ! absolute or relative comparison diff --git a/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/command_line.ini b/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/command_line.ini new file mode 100644 index 000000000..c2fd94b17 --- /dev/null +++ b/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/command_line.ini @@ -0,0 +1 @@ +MPI = 6 \ No newline at end of file diff --git a/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/externals.ini b/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/externals.ini new file mode 100644 index 000000000..5d0519c91 --- /dev/null +++ b/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/externals.ini @@ -0,0 +1,8 @@ +! --- Externals Tool Reggie +MPI = 1 +externalbinary = ./hopr/build/bin/hopr +externaldirectory = hopr.ini +externalruntime = pre +cmd_suffix = + +nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix diff --git a/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/hopr.ini b/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/hopr.ini new file mode 100644 index 000000000..ae6663d54 --- /dev/null +++ b/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/hopr.ini @@ -0,0 +1,39 @@ +ProjectName = channel_axi +Debugvisu = T +DebugVisuLevel=2 +NVisu =1 +Mode =1 + +DEFVAR = (REAL): minus_x = 0.0 +DEFVAR = (REAL): plus_x = 10.0 + +DEFVAR = (REAL): minus_y = 0.0 +DEFVAR = (REAL): plus_y = 0.564189583547756 + +DEFVAR = (REAL): minus_z = -0.1 +DEFVAR = (REAL): plus_z = 0.1 + +Corner =(/minus_x,minus_y,minus_z ,, plus_x,minus_y,minus_z ,, plus_x,plus_y,minus_z ,, minus_x,plus_y,minus_z ,, minus_x,minus_y,plus_z ,, plus_x,minus_y,plus_z ,, plus_x,plus_y,plus_z ,, minus_x,plus_y,plus_z /) +nElems =(/100,10,1/) +elemtype =108 + +BCIndex =(/6 ,4 ,1 ,3 ,2 ,5/) +! =(/z-,y-,x+,y+,x-,z+/) +nZones = 1 +nUserDefinedBoundaries=6 +BoundaryName=BC_Xplus +BoundaryType=(/3,0,0,0/) +BoundaryName=BC_Xminus +BoundaryType=(/3,0,0,0/) +BoundaryName=BC_Yplus +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_Yminus +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_Zplus +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_Zminus +BoundaryType=(/4,0,0,0/) + +postscalemesh=true +meshscale=1e-3 +jacobiantolerance=1e-27 diff --git a/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/parameter.ini b/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/parameter.ini new file mode 100644 index 000000000..bfee0a2b4 --- /dev/null +++ b/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/parameter.ini @@ -0,0 +1,142 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 0 + +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 ! Polynomial degree +NAnalyze = 1 ! Number of analyze points +NVisu = 1 +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = channel_axi_mesh.h5 +useCurveds = F +TrackingMethod = triatracking +TimeStampLength = 14 +VisuParticles = T +VisuAdaptiveInfo = T +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = ConstPressure_2DAxi +IterDisplayStep = 10 +Part-AnalyzeStep = 5 +CalcSurfFluxInfo = TRUE +CalcNumDens = TRUE +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +tend = 2.0E-5 +Analyze_dt = 1.0E-5 +ManualTimeStep = 2.0E-7 +CFLscale = 0.2 ! Scaling of theoretical CFL number +! Load balancing +DoLoadBalance = T +PartWeightLoadBalance = T +Load-DeviationThreshold = 0.01 +LoadBalanceMaxSteps = 2 +UseH5IOLoadBalance = T +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-nSpecies=1 +Part-nBounds=6 +Part-Boundary1-SourceName=BC_Xplus +Part-Boundary1-Condition=open +Part-Boundary2-SourceName=BC_Xminus +Part-Boundary2-Condition=open +Part-Boundary3-SourceName=BC_Yplus +Part-Boundary3-Condition=reflective +Part-Boundary3-MomentumACC=1. +Part-Boundary3-WallTemp=300. +Part-Boundary3-TransACC=1. +Part-Boundary3-VibACC=1. +Part-Boundary3-RotACC=1. +Part-Boundary4-SourceName=BC_Yminus +Part-Boundary4-Condition=symmetric_axis +Part-Boundary5-SourceName=BC_Zplus +Part-Boundary5-Condition=symmetric +Part-Boundary6-SourceName=BC_Zminus +Part-Boundary6-Condition=symmetric +Part-FIBGMdeltas=(/2.5e-4,1e-3,1e-4/) +! =============================================================================== ! +! Species1 - O2 +! =============================================================================== ! +Part-Species1-MassIC=5.31352E-26 +Part-Species1-MacroParticleFactor=5E6 + +Part-Species1-nInits=1 +Part-Species1-Init1-SpaceIC=cell_local +Part-Species1-Init1-velocityDistribution=maxwell_lpn +Part-Species1-Init1-PartDensity=6E+20 +Part-Species1-Init1-VeloIC=0 +Part-Species1-Init1-VeloVecIC=(/1.,0.,0./) +Part-Species1-Init1-MWTemperatureIC=300 +Part-Species1-Init1-TempVib=300 +Part-Species1-Init1-TempRot=300 + +Part-Species1-nSurfaceFluxBCs=2 +! Inlet: Constant pressure, Type 1 +Part-Species1-Surfaceflux1-BC=1 +Part-Species1-Surfaceflux1-velocityDistribution=maxwell_lpn +Part-Species1-Surfaceflux1-VeloIC=20 +Part-Species1-Surfaceflux1-VeloVecIC=(/-1.0,0.0,0.0/) +Part-Species1-Surfaceflux1-MWTemperatureIC=300. +Part-Species1-Surfaceflux1-TempVib=300. +Part-Species1-Surfaceflux1-TempRot=300. +Part-Species1-Surfaceflux1-Adaptive=TRUE +Part-Species1-Surfaceflux1-Adaptive-Type=1 +Part-Species1-Surfaceflux1-Adaptive-Pressure=5.0 + +! Outlet: Constant pressure, Type 2 +Part-Species1-Surfaceflux2-BC=2 +Part-Species1-Surfaceflux2-velocityDistribution=maxwell_lpn +Part-Species1-Surfaceflux2-VeloIC=20 +Part-Species1-Surfaceflux2-VeloVecIC=(/1.0,0.0,0.0/) +Part-Species1-Surfaceflux2-MWTemperatureIC=300. +Part-Species1-Surfaceflux2-TempVib=300. +Part-Species1-Surfaceflux2-TempRot=300. +Part-Species1-Surfaceflux2-Adaptive=TRUE +Part-Species1-Surfaceflux2-Adaptive-Type=2 +Part-Species1-Surfaceflux2-Adaptive-Pressure=2.5 + +AdaptiveBC-SamplingIteration = 10 +AdaptiveBC-TruncateRunningAverage = T +! =============================================================================== ! +! DSMC +! =============================================================================== ! +Particles-HaloEpsVelo=2.0E+03 +Particles-NumberForDSMCOutputs=1 +Part-TimeFracForSampling=0.1 +Particles-DSMC-CalcSurfaceVal=true +UseDSMC=true +Particles-DSMC-CollisMode=2 +Part-NumberOfRandomSeeds=2 +Particles-RandomSeed1=1 +Particles-RandomSeed2=2 +Particles-DSMC-UseOctree = T +Particles-DSMC-UseNearestNeighbour = T +Particles-DSMC-CalcQualityFactors= F +! Symmetry +Particles-Symmetry-Order = 2 +Particles-Symmetry2DAxisymmetric = T +! Radial Weighting +Particles-RadialWeighting = F,T +Particles-RadialWeighting-PartScaleFactor = 3 +Particles-RadialWeighting-CloneMode = 2 +Particles-RadialWeighting-CloneDelay = 5 +Particles-RadialWeighting-SurfFluxSubSides = 2 + +! =============================================================================== ! +! Species1, O2 +! =============================================================================== ! +Part-Species1-InteractionID = 2 +Part-Species1-Tref = 273 +Part-Species1-dref = 4.07E-10 +Part-Species1-omega=0.27 +Part-Species1-CharaTempRot=2.1 +Part-Species1-CharaTempVib=2272.18 +Part-Species1-Ediss_eV=5.17 diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/readme.md b/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/readme.md similarity index 86% rename from regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/readme.md rename to regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/readme.md index 012a99941..9fa42a427 100644 --- a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/readme.md +++ b/regressioncheck/WEK_DSMC/2DAxi_ChannelFlow_ConstPressure_TruncAverage/readme.md @@ -1,4 +1,4 @@ -# DSMC - Pressure driven channel flow +# DSMC - Pressure driven axisymmetric channel flow * Simulation of a subsonic channel flow with O2 * Testing the adaptive surface flux boundary conditions (Type=1: Inflow, constant pressure and temperature and Type=2: Outflow with constant pressure) * Inlet: 5 Pa, 300K, Outlet: 2.5 Pa, 300K diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstMassflow/parameter.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstMassflow/parameter.ini index e5f06d50d..75243fdf6 100644 --- a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstMassflow/parameter.ini +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstMassflow/parameter.ini @@ -105,7 +105,7 @@ Part-Species1-Surfaceflux2-Adaptive-Pressure=2.5 ! Continuous sample, where the current value is added partially, multiplied the relaxation factor AdaptiveBC-RelaxationFactor = 0.1 ! Sample is reset every given number of iterations -AdaptiveBC-SamplingIteration = 0,10,10,10 +AdaptiveBC-SamplingIteration = 0,20,20,20 ! Sample is not reset, current value replaces the oldest (DEFAULT: TRUE) AdaptiveBC-TruncateRunningAverage = F,F,T,T ! Average the sample over the whole BC diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/DSMC.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/DSMC.ini deleted file mode 100644 index 37bc4124e..000000000 --- a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/DSMC.ini +++ /dev/null @@ -1,11 +0,0 @@ -! =============================================================================== ! -! Species1, O2 -! =============================================================================== ! -Part-Species1-InteractionID = 2 -Part-Species1-Tref = 273 -Part-Species1-dref = 4.07E-10 -Part-Species1-omega=0.27 -Part-Species1-SymmetryFactor=2 -Part-Species1-CharaTempRot=2.1 -Part-Species1-CharaTempVib=2272.18 -Part-Species1-Ediss_eV=5.17 diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/PartAnalyze_ref.csv b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/PartAnalyze_ref.csv deleted file mode 100644 index 371d2937f..000000000 --- a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/PartAnalyze_ref.csv +++ /dev/null @@ -1,52 +0,0 @@ -001-TIME,002-Massflow-Spec-001-SF-001,003-Pressure-Spec-001-SF-001,004-Massflow-Spec-001-SF-002,005-Pressure-Spec-001-SF-002 -0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000 -0.1000000000000000E-005,0.1407551448000000E-012,0.2490906382378177E+001,0.5366655199999914E-015,0.2432101393652234E+001 -0.2000000000000000E-005,0.7561138959999994E-013,0.2590032809060696E+001,-.1235659076000000E-013,0.2454502334258208E+001 -0.3000000000000000E-005,0.5843277944000005E-013,0.2733879858690370E+001,-.2770469328000001E-013,0.2475825509865952E+001 -0.4000000000000000E-005,0.5059799419999997E-013,0.2927629921620722E+001,-.3500546976000000E-013,0.2481023695772101E+001 -0.5000000000000000E-005,0.4765164736000001E-013,0.3125960280547306E+001,-.4000017856000001E-013,0.2486569671222123E+001 -0.6000000000000001E-005,0.4443696776000004E-013,0.3318983684942288E+001,-.4170050495999999E-013,0.2494265145572775E+001 -0.7000000000000002E-005,0.4381528591999997E-013,0.3510783739326978E+001,-.4369573172000002E-013,0.2507254002553679E+001 -0.8000000000000001E-005,0.4449275971999997E-013,0.3689320427924668E+001,-.4467341940000001E-013,0.2517701470270561E+001 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-0.3300000000000000E-004,0.4530307151999995E-013,0.4982368490599124E+001,-.4564579356000001E-013,0.2502293858993603E+001 -0.3399999999999999E-004,0.4463622475999998E-013,0.4986772237012213E+001,-.4440508664000000E-013,0.2504270993077120E+001 -0.3499999999999999E-004,0.4403314024000002E-013,0.4992578026636430E+001,-.4574409368000001E-013,0.2506529154978744E+001 -0.3599999999999999E-004,0.4768618523999996E-013,0.5007250674490085E+001,-.4349381796000000E-013,0.2502542158220145E+001 -0.3699999999999998E-004,0.4686524639999998E-013,0.4989217662064908E+001,-.4462559772000001E-013,0.2500423292097051E+001 -0.3799999999999998E-004,0.4297840652000000E-013,0.4989744980083459E+001,-.4483016824000000E-013,0.2499974138029126E+001 -0.3899999999999998E-004,0.4538277432000000E-013,0.4994232858795607E+001,-.4472655460000001E-013,0.2507952475041070E+001 -0.4000000000000000E-004,0.4342474219999772E-013,0.5008074900601144E+001,-.4366119383999775E-013,0.2514882427519038E+001 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-0.4899999999999998E-004,0.4671381108000000E-013,0.5001713760738435E+001,-.4656768928000001E-013,0.2542998346733964E+001 -0.5000000000000000E-004,0.4503208199999768E-013,0.5010815383033106E+001,-.4590349927999764E-013,0.2538281782822818E+001 diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/analyze.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/analyze.ini deleted file mode 100644 index 94c18c8a9..000000000 --- a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/analyze.ini +++ /dev/null @@ -1,4 +0,0 @@ -compare_data_file_name = PartAnalyze.csv -compare_data_file_reference = PartAnalyze_ref.csv -compare_data_file_tolerance = 0.15 -compare_data_file_tolerance_type = relative \ No newline at end of file diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/command_line.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/command_line.ini deleted file mode 100644 index 9f0daafaf..000000000 --- a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/command_line.ini +++ /dev/null @@ -1,2 +0,0 @@ -MPI = 6 -cmd_suffix = DSMC.ini \ No newline at end of file diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/cube_mesh.h5 b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/cube_mesh.h5 deleted file mode 100644 index 977eebcdb..000000000 Binary files a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/cube_mesh.h5 and /dev/null differ diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/PartAnalyze_ref.csv b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/PartAnalyze_ref.csv new file mode 100644 index 000000000..8cd9b6036 --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/PartAnalyze_ref.csv @@ -0,0 +1,14 @@ +001-TIME,002-Massflow-Spec-001-SF-001,003-Pressure-Spec-001-SF-001,004-Massflow-Spec-001-SF-002,005-Pressure-Spec-001-SF-002 +0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000 +0.5000000000000000E-005,0.7275484124799999E-013,0.2304994726639544E+001,-.2191720729600000E-013,0.2656966335989959E+001 +0.1000000000000000E-004,0.4544334844800011E-013,0.4949660829542395E+001,-.4267181641600012E-013,0.2734585668114748E+001 +0.1500000000000000E-004,0.4325842902400000E-013,0.5148645716100196E+001,-.4456555494399999E-013,0.2702634896367288E+001 +0.2000000000000000E-004,0.4392368172799927E-013,0.5045000015180033E+001,-.4503527011199922E-013,0.2452395415772349E+001 +0.2499999999999999E-004,0.4248265510400000E-013,0.5031663993922057E+001,-.4447628780800000E-013,0.2608604989997243E+001 +0.3000000000000000E-004,0.4464419503999741E-013,0.4895827472057147E+001,-.4511391020799738E-013,0.2493630742367481E+001 +0.3499999999999999E-004,0.4645716806400000E-013,0.5025552778694175E+001,-.4495450460800000E-013,0.2463565311175626E+001 +0.4000000000000000E-004,0.4284184905599780E-013,0.5007078491993546E+001,-.4566864169599765E-013,0.2462903245527397E+001 +0.4499999999999999E-004,0.4644866643200002E-013,0.5094983506369541E+001,-.4395343744000000E-013,0.2428584439763453E+001 +0.5000000000000000E-004,0.4505652419199768E-013,0.5038708206558857E+001,-.4561125567999765E-013,0.2584083888908722E+001 +0.5499999999999999E-004,0.4365375491199999E-013,0.5038708206558857E+001,-.4349009849599999E-013,0.2584083888908722E+001 +0.6000000000000000E-004,0.4149434038399786E-013,0.4976432903989231E+001,-.4296618542399780E-013,0.2629462215338533E+001 diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/analyze.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/analyze.ini new file mode 100644 index 000000000..c86bdbbad --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/analyze.ini @@ -0,0 +1,6 @@ +! compare columns in a data file +compare_column_file = PartAnalyze.csv ! data file name +compare_column_reference_file = PartAnalyze_ref.csv ! reference data file name +compare_column_index = 2,4 ! Comparison of pressure values at BCs +compare_column_tolerance_value = 20e-2 ! tolerance +compare_column_tolerance_type = relative ! absolute or relative comparison diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/command_line.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/command_line.ini new file mode 100644 index 000000000..c2fd94b17 --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/command_line.ini @@ -0,0 +1 @@ +MPI = 6 \ No newline at end of file diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/externals.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/externals.ini new file mode 100644 index 000000000..a1777069f --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/externals.ini @@ -0,0 +1,8 @@ +! --- Externals Tool Reggie +MPI = 1 , 6 +externalbinary = ./hopr/build/bin/hopr , ./bin/piclas +externaldirectory = hopr.ini , parameter_macrorestart.ini +externalruntime = pre , post +cmd_suffix = , ConstPressure_State_000.00005000000000000.h5 + +nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/hopr.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/hopr.ini similarity index 100% rename from regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/hopr.ini rename to regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/hopr.ini diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/parameter.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/parameter.ini new file mode 100644 index 000000000..e8648cfeb --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/parameter.ini @@ -0,0 +1,141 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 0 + +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 ! Polynomial degree +NAnalyze = 1 ! Number of analyze points +NVisu = 1 +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = cube_mesh.h5 +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +TrackingMethod = triatracking +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = ConstPressure +IterDisplayStep = 10 +Part-AnalyzeStep = 10 +CalcSurfFluxInfo = TRUE +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +tend = 5.0E-5 +Analyze_dt = 1.0E-5 +ManualTimeStep = 5.0E-7 +CFLscale = 0.2 ! Scaling of theoretical CFL number +! Load balancing +DoLoadBalance = T +PartWeightLoadBalance = T +Load-DeviationThreshold = 0.01 +LoadBalanceMaxSteps = 2 +UseH5IOLoadBalance = T +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-maxParticleNumber=200000 +Part-nSpecies=1 +Part-nBounds=6 +Part-Boundary1-SourceName=BC_Xplus +Part-Boundary1-Condition=open +Part-Boundary2-SourceName=BC_Xminus +Part-Boundary2-Condition=open +Part-Boundary3-SourceName=BC_Yplus +Part-Boundary3-Condition=reflective +Part-Boundary3-MomentumACC=1. +Part-Boundary3-WallTemp=300. +Part-Boundary3-TransACC=1. +Part-Boundary3-VibACC=1. +Part-Boundary3-RotACC=1. +Part-Boundary4-SourceName=BC_Yminus +Part-Boundary4-Condition=reflective +Part-Boundary4-MomentumACC=1. +Part-Boundary4-WallTemp=300. +Part-Boundary4-TransACC=1. +Part-Boundary4-VibACC=1. +Part-Boundary4-RotACC=1. +Part-Boundary5-SourceName=BC_Zplus +Part-Boundary5-Condition=reflective +Part-Boundary5-MomentumACC=1. +Part-Boundary5-WallTemp=300. +Part-Boundary5-TransACC=1. +Part-Boundary5-VibACC=1. +Part-Boundary5-RotACC=1. +Part-Boundary6-SourceName=BC_Zminus +Part-Boundary6-Condition=reflective +Part-FIBGMdeltas=(/2.5e-6,1e-5,1e-5/) +! =============================================================================== ! +! Species1 - O2 +! =============================================================================== ! +Part-Species1-MassIC=5.31352E-26 +Part-Species1-MacroParticleFactor=5E2 + +Part-Species1-nInits=1 +Part-Species1-Init1-SpaceIC=cell_local +Part-Species1-Init1-velocityDistribution=maxwell_lpn +Part-Species1-Init1-PartDensity=6E+20 +Part-Species1-Init1-VeloIC=0 +Part-Species1-Init1-VeloVecIC=(/1.,0.,0./) +Part-Species1-Init1-MWTemperatureIC=300 +Part-Species1-Init1-TempVib=300 +Part-Species1-Init1-TempRot=300 + +Part-Species1-nSurfaceFluxBCs=2 +! Inlet: Constant pressure, Type 1 +Part-Species1-Surfaceflux1-BC=1 +Part-Species1-Surfaceflux1-velocityDistribution=maxwell_lpn +Part-Species1-Surfaceflux1-VeloIC=5 +Part-Species1-Surfaceflux1-VeloVecIC=(/-1.0,0.0,0.0/) +Part-Species1-Surfaceflux1-MWTemperatureIC=300. +Part-Species1-Surfaceflux1-TempVib=300. +Part-Species1-Surfaceflux1-TempRot=300. +Part-Species1-Surfaceflux1-Adaptive=TRUE +Part-Species1-Surfaceflux1-Adaptive-Type=1 +Part-Species1-Surfaceflux1-Adaptive-Pressure=5.0 + +! Outlet: Constant pressure, Type 2 +Part-Species1-Surfaceflux2-BC=2 +Part-Species1-Surfaceflux2-velocityDistribution=maxwell_lpn +Part-Species1-Surfaceflux2-VeloIC=5 +Part-Species1-Surfaceflux2-VeloVecIC=(/1.0,0.0,0.0/) +Part-Species1-Surfaceflux2-MWTemperatureIC=300. +Part-Species1-Surfaceflux2-TempVib=300. +Part-Species1-Surfaceflux2-TempRot=300. +Part-Species1-Surfaceflux2-Adaptive=TRUE +Part-Species1-Surfaceflux2-Adaptive-Type=2 +Part-Species1-Surfaceflux2-Adaptive-Pressure=2.5 + +AdaptiveBC-SamplingIteration = 10 +AdaptiveBC-TruncateRunningAverage = F +! =============================================================================== ! +! DSMC +! =============================================================================== ! +Particles-HaloEpsVelo=2.0E+03 +Particles-NumberForDSMCOutputs=1 +Part-TimeFracForSampling=0.1 +Particles-DSMC-CalcSurfaceVal=true +UseDSMC=true +Particles-DSMC-CollisMode=2 !(1:elast coll, 2: elast + rela, 3:chem) +Part-NumberOfRandomSeeds=2 +Particles-RandomSeed1=3 +Particles-RandomSeed2=4 +Particles-DSMC-UseOctree = T +Particles-DSMC-UseNearestNeighbour = T +Particles-DSMC-CalcQualityFactors= F + +! =============================================================================== ! +! Species1, O2 +! =============================================================================== ! +Part-Species1-InteractionID = 2 +Part-Species1-Tref = 273 +Part-Species1-dref = 4.07E-10 +Part-Species1-omega=0.27 +Part-Species1-CharaTempRot=2.1 +Part-Species1-CharaTempVib=2272.18 +Part-Species1-Ediss_eV=5.17 diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/parameter_macrorestart.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/parameter_macrorestart.ini new file mode 100644 index 000000000..c7355f1db --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/parameter_macrorestart.ini @@ -0,0 +1,144 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 0 + +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 ! Polynomial degree +NAnalyze = 1 ! Number of analyze points +NVisu = 1 +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = cube_mesh.h5 +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +TrackingMethod = triatracking +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = ConstPressure +IterDisplayStep = 10 +Part-AnalyzeStep = 10 +CalcSurfFluxInfo = TRUE +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +tend = 6.0E-5 +Analyze_dt = 1.0E-5 +CFLscale = 0.2 ! Scaling of theoretical CFL number +! Load balancing +DoLoadBalance = T +PartWeightLoadBalance = T +Load-DeviationThreshold = 0.01 +LoadBalanceMaxSteps = 2 +UseH5IOLoadBalance = T +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-nSpecies=1 +Part-nBounds=6 +Part-Boundary1-SourceName=BC_Xplus +Part-Boundary1-Condition=open +Part-Boundary2-SourceName=BC_Xminus +Part-Boundary2-Condition=open +Part-Boundary3-SourceName=BC_Yplus +Part-Boundary3-Condition=reflective +Part-Boundary3-MomentumACC=1. +Part-Boundary3-WallTemp=300. +Part-Boundary3-TransACC=1. +Part-Boundary3-VibACC=1. +Part-Boundary3-RotACC=1. +Part-Boundary4-SourceName=BC_Yminus +Part-Boundary4-Condition=reflective +Part-Boundary4-MomentumACC=1. +Part-Boundary4-WallTemp=300. +Part-Boundary4-TransACC=1. +Part-Boundary4-VibACC=1. +Part-Boundary4-RotACC=1. +Part-Boundary5-SourceName=BC_Zplus +Part-Boundary5-Condition=reflective +Part-Boundary5-MomentumACC=1. +Part-Boundary5-WallTemp=300. +Part-Boundary5-TransACC=1. +Part-Boundary5-VibACC=1. +Part-Boundary5-RotACC=1. +Part-Boundary6-SourceName=BC_Zminus +Part-Boundary6-Condition=reflective +Part-FIBGMdeltas=(/2.5e-6,1e-5,1e-5/) +! =============================================================================== ! +! Species1 - O2 +! =============================================================================== ! +Part-Species1-MassIC=5.31352E-26 +Part-Species1-MacroParticleFactor=2.5E2 + +Part-Species1-nInits=1 +Part-Species1-Init1-SpaceIC=cell_local +Part-Species1-Init1-velocityDistribution=maxwell_lpn +Part-Species1-Init1-PartDensity=6E+20 +Part-Species1-Init1-VeloIC=0 +Part-Species1-Init1-VeloVecIC=(/1.,0.,0./) +Part-Species1-Init1-MWTemperatureIC=300 +Part-Species1-Init1-TempVib=300 +Part-Species1-Init1-TempRot=300 + +Part-Species1-nSurfaceFluxBCs=2 +! Inlet: Constant pressure, Type 1 +Part-Species1-Surfaceflux1-BC=1 +Part-Species1-Surfaceflux1-velocityDistribution=maxwell_lpn +Part-Species1-Surfaceflux1-VeloIC=5 +Part-Species1-Surfaceflux1-VeloVecIC=(/-1.0,0.0,0.0/) +Part-Species1-Surfaceflux1-MWTemperatureIC=300. +Part-Species1-Surfaceflux1-TempVib=300. +Part-Species1-Surfaceflux1-TempRot=300. +Part-Species1-Surfaceflux1-Adaptive=TRUE +Part-Species1-Surfaceflux1-Adaptive-Type=1 +Part-Species1-Surfaceflux1-Adaptive-Pressure=5.0 + +! Outlet: Constant pressure, Type 2 +Part-Species1-Surfaceflux2-BC=2 +Part-Species1-Surfaceflux2-velocityDistribution=maxwell_lpn +Part-Species1-Surfaceflux2-VeloIC=5 +Part-Species1-Surfaceflux2-VeloVecIC=(/1.0,0.0,0.0/) +Part-Species1-Surfaceflux2-MWTemperatureIC=300. +Part-Species1-Surfaceflux2-TempVib=300. +Part-Species1-Surfaceflux2-TempRot=300. +Part-Species1-Surfaceflux2-Adaptive=TRUE +Part-Species1-Surfaceflux2-Adaptive-Type=2 +Part-Species1-Surfaceflux2-Adaptive-Pressure=2.5 + +AdaptiveBC-SamplingIteration = 10 +AdaptiveBC-TruncateRunningAverage = F +! =============================================================================== ! +! DSMC +! =============================================================================== ! +ManualTimeStep=5.0000E-7 +Particles-HaloEpsVelo=2.0E+03 +Particles-NumberForDSMCOutputs=1 +Part-TimeFracForSampling=0.25 +Particles-DSMC-CalcSurfaceVal=true +UseDSMC=true +Particles-DSMC-CollisMode=2 !(1:elast coll, 2: elast + rela, 3:chem) +Part-NumberOfRandomSeeds=2 +Particles-RandomSeed1=2 +Particles-RandomSeed2=1 +Particles-DSMC-UseOctree = T +Particles-DSMC-UseNearestNeighbour = T +Particles-DSMC-CalcQualityFactors= F +! =============================================================================== ! +! Macroscopic Restart +! =============================================================================== ! +Particles-MacroscopicRestart = T +Particles-MacroscopicRestart-Filename = ConstPressure_DSMCState_000.00005000000000000.h5 +! =============================================================================== ! +! Species1, O2 +! =============================================================================== ! +Part-Species1-InteractionID = 2 +Part-Species1-Tref = 273 +Part-Species1-dref = 4.07E-10 +Part-Species1-omega=0.27 +Part-Species1-CharaTempRot=2.1 +Part-Species1-CharaTempVib=2272.18 +Part-Species1-Ediss_eV=5.17 \ No newline at end of file diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/readme.md b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/readme.md new file mode 100644 index 000000000..ba6ab29b0 --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_FixedAverage/readme.md @@ -0,0 +1,6 @@ +# DSMC - Pressure driven channel flow +* Simulation of a subsonic channel flow with O2 +* Testing the adaptive surface flux boundary conditions (Type=1: Inflow, constant pressure and temperature and Type=2: Outflow with constant pressure) +* Inlet: 5 Pa, 300K, Outlet: 2.5 Pa, 300K +* Temporal evolution of the channel is sensitive to the chosen sampling method for the adaptive BC +* Testing macroscopic restart with weighting factor change with post external \ No newline at end of file diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/PartAnalyze_ref.csv b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/PartAnalyze_ref.csv new file mode 100644 index 000000000..0ab345dcd --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/PartAnalyze_ref.csv @@ -0,0 +1,14 @@ +001-TIME,002-Massflow-Spec-001-SF-001,003-Pressure-Spec-001-SF-001,004-Massflow-Spec-001-SF-002,005-Pressure-Spec-001-SF-002 +0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000 +0.5000000000000000E-005,0.7308853030400000E-013,0.3047418308502871E+001,-.2355377145600001E-013,0.2608331042460211E+001 +0.1000000000000000E-004,0.4280571712000012E-013,0.3939825955010785E+001,-.4172813526400011E-013,0.2596176961367860E+001 +0.1500000000000000E-004,0.4268669427200002E-013,0.4478825364269253E+001,-.4307564393600000E-013,0.2584401102818590E+001 +0.2000000000000000E-004,0.4551348691199922E-013,0.4795084294395991E+001,-.4337532646399924E-013,0.2590852966040118E+001 +0.2499999999999999E-004,0.4275683273600000E-013,0.5009594385883915E+001,-.4467607616000000E-013,0.2569893185825930E+001 +0.3000000000000000E-004,0.4051877811199767E-013,0.4963360726123262E+001,-.4434663791999743E-013,0.2535185590191635E+001 +0.3499999999999999E-004,0.4307776934400001E-013,0.4942743606514933E+001,-.4202569238399999E-013,0.2557125395080740E+001 +0.4000000000000000E-004,0.4397681692799774E-013,0.4846822113599464E+001,-.4245502479999781E-013,0.2541189057320661E+001 +0.4499999999999999E-004,0.4598957830400003E-013,0.4884181334636695E+001,-.4553474099200000E-013,0.2510860761072681E+001 +0.5000000000000000E-004,0.4325205279999779E-013,0.4967581926418702E+001,-.4645504265599761E-013,0.2500421596090820E+001 +0.5499999999999999E-004,0.4394812391999997E-013,0.4975527200561242E+001,-.4454217545600000E-013,0.2499362406502649E+001 +0.6000000000000000E-004,0.4587161815999762E-013,0.4973044248261038E+001,-.4489924399999769E-013,0.2520570904190151E+001 diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/analyze.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/analyze.ini new file mode 100644 index 000000000..c86bdbbad --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/analyze.ini @@ -0,0 +1,6 @@ +! compare columns in a data file +compare_column_file = PartAnalyze.csv ! data file name +compare_column_reference_file = PartAnalyze_ref.csv ! reference data file name +compare_column_index = 2,4 ! Comparison of pressure values at BCs +compare_column_tolerance_value = 20e-2 ! tolerance +compare_column_tolerance_type = relative ! absolute or relative comparison diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/command_line.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/command_line.ini new file mode 100644 index 000000000..c2fd94b17 --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/command_line.ini @@ -0,0 +1 @@ +MPI = 6 \ No newline at end of file diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/externals.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/externals.ini new file mode 100644 index 000000000..a1777069f --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/externals.ini @@ -0,0 +1,8 @@ +! --- Externals Tool Reggie +MPI = 1 , 6 +externalbinary = ./hopr/build/bin/hopr , ./bin/piclas +externaldirectory = hopr.ini , parameter_macrorestart.ini +externalruntime = pre , post +cmd_suffix = , ConstPressure_State_000.00005000000000000.h5 + +nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/hopr.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/hopr.ini new file mode 100644 index 000000000..a9a5d3e98 --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/hopr.ini @@ -0,0 +1,31 @@ +ProjectName = cube +Debugvisu = T +DebugVisuLevel=2 +NVisu =1 +Mode =1 + +Corner =(/0.0,0.0,0.0 ,, 15.0,0.0,0.0 ,, 15.0,1.0,0.0 ,, 0.0,1.0,0.0 ,, 0.0,0.0,1.0 ,, 15.0,0.0,1.0 ,, 15.0,1.0,1.0 ,, 0.0,1.0,1.0 /) +nElems =(/100,4,4/) +elemtype =108 + +BCIndex =(/6 ,4 ,1 ,3 ,2 ,5/) +! =(/z-,y-,x+,y+,x-,z+/) + +nZones = 1 +nUserDefinedBoundaries=6 +BoundaryName=BC_Xplus +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_Xminus +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_Yplus +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_Yminus +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_Zplus +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_Zminus +BoundaryType=(/4,0,0,0/) + +postscalemesh=true +meshscale=1e-5 +jacobiantolerance=1e-27 diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/parameter.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/parameter.ini similarity index 88% rename from regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/parameter.ini rename to regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/parameter.ini index 49da29b43..8fb227814 100644 --- a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/parameter.ini +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/parameter.ini @@ -8,6 +8,7 @@ IniExactFunc = 0 ! =============================================================================== ! N = 1 ! Polynomial degree NAnalyze = 1 ! Number of analyze points +NVisu = 1 ! =============================================================================== ! ! MESH ! =============================================================================== ! @@ -25,8 +26,9 @@ CalcSurfFluxInfo = TRUE ! =============================================================================== ! ! CALCULATION ! =============================================================================== ! -tend = 5.0E-5 -Analyze_dt = 1.0E-5 +tend = 5.0E-5 +Analyze_dt = 1.0E-5 +ManualTimeStep = 5.0E-7 CFLscale = 0.2 ! Scaling of theoretical CFL number ! Load balancing DoLoadBalance = T @@ -72,7 +74,7 @@ Part-FIBGMdeltas=(/2.5e-6,1e-5,1e-5/) ! Species1 - O2 ! =============================================================================== ! Part-Species1-MassIC=5.31352E-26 -Part-Species1-MacroParticleFactor=2E2 +Part-Species1-MacroParticleFactor=1E3 Part-Species1-nInits=1 Part-Species1-Init1-SpaceIC=cell_local @@ -110,24 +112,29 @@ Part-Species1-Surfaceflux2-Adaptive-Type=2 Part-Species1-Surfaceflux2-Adaptive-Pressure=2.5 AdaptiveBC-RelaxationFactor = 0.1 -! If SamplingIteration is 0, then the RelaxationFactor is used -AdaptiveBC-SamplingIteration = 0,10,10 -AdaptiveBC-TruncateRunningAverage = F,F,T ! =============================================================================== ! ! DSMC ! =============================================================================== ! -ManualTimeStep=5.0000E-7 Particles-HaloEpsVelo=2.0E+03 Particles-NumberForDSMCOutputs=1 -Part-TimeFracForSampling=0.25 +Part-TimeFracForSampling=0.1 Particles-DSMC-CalcSurfaceVal=true UseDSMC=true Particles-DSMC-CollisMode=2 !(1:elast coll, 2: elast + rela, 3:chem) Part-NumberOfRandomSeeds=2 -Particles-RandomSeed1=2 -Particles-RandomSeed2=1 +Particles-RandomSeed1=3 +Particles-RandomSeed2=4 Particles-DSMC-UseOctree = T Particles-DSMC-UseNearestNeighbour = T Particles-DSMC-CalcQualityFactors= F -nocrosscombination:AdaptiveBC-SamplingIteration,AdaptiveBC-TruncateRunningAverage \ No newline at end of file +! =============================================================================== ! +! Species1, O2 +! =============================================================================== ! +Part-Species1-InteractionID = 2 +Part-Species1-Tref = 273 +Part-Species1-dref = 4.07E-10 +Part-Species1-omega=0.27 +Part-Species1-CharaTempRot=2.1 +Part-Species1-CharaTempVib=2272.18 +Part-Species1-Ediss_eV=5.17 \ No newline at end of file diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/parameter_macrorestart.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/parameter_macrorestart.ini new file mode 100644 index 000000000..f003c312f --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/parameter_macrorestart.ini @@ -0,0 +1,143 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 0 + +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 ! Polynomial degree +NAnalyze = 1 ! Number of analyze points +NVisu = 1 +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = cube_mesh.h5 +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +TrackingMethod = triatracking +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = ConstPressure +IterDisplayStep = 10 +Part-AnalyzeStep = 10 +CalcSurfFluxInfo = TRUE +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +tend = 6.0E-5 +Analyze_dt = 1.0E-5 +CFLscale = 0.2 ! Scaling of theoretical CFL number +! Load balancing +DoLoadBalance = T +PartWeightLoadBalance = T +Load-DeviationThreshold = 0.01 +LoadBalanceMaxSteps = 2 +UseH5IOLoadBalance = T +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-nSpecies=1 +Part-nBounds=6 +Part-Boundary1-SourceName=BC_Xplus +Part-Boundary1-Condition=open +Part-Boundary2-SourceName=BC_Xminus +Part-Boundary2-Condition=open +Part-Boundary3-SourceName=BC_Yplus +Part-Boundary3-Condition=reflective +Part-Boundary3-MomentumACC=1. +Part-Boundary3-WallTemp=300. +Part-Boundary3-TransACC=1. +Part-Boundary3-VibACC=1. +Part-Boundary3-RotACC=1. +Part-Boundary4-SourceName=BC_Yminus +Part-Boundary4-Condition=reflective +Part-Boundary4-MomentumACC=1. +Part-Boundary4-WallTemp=300. +Part-Boundary4-TransACC=1. +Part-Boundary4-VibACC=1. +Part-Boundary4-RotACC=1. +Part-Boundary5-SourceName=BC_Zplus +Part-Boundary5-Condition=reflective +Part-Boundary5-MomentumACC=1. +Part-Boundary5-WallTemp=300. +Part-Boundary5-TransACC=1. +Part-Boundary5-VibACC=1. +Part-Boundary5-RotACC=1. +Part-Boundary6-SourceName=BC_Zminus +Part-Boundary6-Condition=reflective +Part-FIBGMdeltas=(/2.5e-6,1e-5,1e-5/) +! =============================================================================== ! +! Species1 - O2 +! =============================================================================== ! +Part-Species1-MassIC=5.31352E-26 +Part-Species1-MacroParticleFactor=5E2 + +Part-Species1-nInits=1 +Part-Species1-Init1-SpaceIC=cell_local +Part-Species1-Init1-velocityDistribution=maxwell_lpn +Part-Species1-Init1-PartDensity=6E+20 +Part-Species1-Init1-VeloIC=0 +Part-Species1-Init1-VeloVecIC=(/1.,0.,0./) +Part-Species1-Init1-MWTemperatureIC=300 +Part-Species1-Init1-TempVib=300 +Part-Species1-Init1-TempRot=300 + +Part-Species1-nSurfaceFluxBCs=2 +! Inlet: Constant pressure, Type 1 +Part-Species1-Surfaceflux1-BC=1 +Part-Species1-Surfaceflux1-velocityDistribution=maxwell_lpn +Part-Species1-Surfaceflux1-VeloIC=5 +Part-Species1-Surfaceflux1-VeloVecIC=(/-1.0,0.0,0.0/) +Part-Species1-Surfaceflux1-MWTemperatureIC=300. +Part-Species1-Surfaceflux1-TempVib=300. +Part-Species1-Surfaceflux1-TempRot=300. +Part-Species1-Surfaceflux1-Adaptive=TRUE +Part-Species1-Surfaceflux1-Adaptive-Type=1 +Part-Species1-Surfaceflux1-Adaptive-Pressure=5.0 + +! Outlet: Constant pressure, Type 2 +Part-Species1-Surfaceflux2-BC=2 +Part-Species1-Surfaceflux2-velocityDistribution=maxwell_lpn +Part-Species1-Surfaceflux2-VeloIC=5 +Part-Species1-Surfaceflux2-VeloVecIC=(/1.0,0.0,0.0/) +Part-Species1-Surfaceflux2-MWTemperatureIC=300. +Part-Species1-Surfaceflux2-TempVib=300. +Part-Species1-Surfaceflux2-TempRot=300. +Part-Species1-Surfaceflux2-Adaptive=TRUE +Part-Species1-Surfaceflux2-Adaptive-Type=2 +Part-Species1-Surfaceflux2-Adaptive-Pressure=2.5 + +AdaptiveBC-RelaxationFactor = 0.1 +! =============================================================================== ! +! DSMC +! =============================================================================== ! +ManualTimeStep=5.0000E-7 +Particles-HaloEpsVelo=2.0E+03 +Particles-NumberForDSMCOutputs=1 +Part-TimeFracForSampling=0.25 +Particles-DSMC-CalcSurfaceVal=true +UseDSMC=true +Particles-DSMC-CollisMode=2 !(1:elast coll, 2: elast + rela, 3:chem) +Part-NumberOfRandomSeeds=2 +Particles-RandomSeed1=2 +Particles-RandomSeed2=1 +Particles-DSMC-UseOctree = T +Particles-DSMC-UseNearestNeighbour = T +Particles-DSMC-CalcQualityFactors= F +! =============================================================================== ! +! Macroscopic Restart +! =============================================================================== ! +Particles-MacroscopicRestart = T +Particles-MacroscopicRestart-Filename = ConstPressure_DSMCState_000.00005000000000000.h5 +! =============================================================================== ! +! Species1, O2 +! =============================================================================== ! +Part-Species1-InteractionID = 2 +Part-Species1-Tref = 273 +Part-Species1-dref = 4.07E-10 +Part-Species1-omega=0.27 +Part-Species1-CharaTempRot=2.1 +Part-Species1-CharaTempVib=2272.18 +Part-Species1-Ediss_eV=5.17 \ No newline at end of file diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/readme.md b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/readme.md new file mode 100644 index 000000000..ba6ab29b0 --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_Relaxation/readme.md @@ -0,0 +1,6 @@ +# DSMC - Pressure driven channel flow +* Simulation of a subsonic channel flow with O2 +* Testing the adaptive surface flux boundary conditions (Type=1: Inflow, constant pressure and temperature and Type=2: Outflow with constant pressure) +* Inlet: 5 Pa, 300K, Outlet: 2.5 Pa, 300K +* Temporal evolution of the channel is sensitive to the chosen sampling method for the adaptive BC +* Testing macroscopic restart with weighting factor change with post external \ No newline at end of file diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/PartAnalyze_ref.csv b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/PartAnalyze_ref.csv new file mode 100644 index 000000000..1565529a6 --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/PartAnalyze_ref.csv @@ -0,0 +1,14 @@ +001-TIME,002-Massflow-Spec-001-SF-001,003-Pressure-Spec-001-SF-001,004-Massflow-Spec-001-SF-002,005-Pressure-Spec-001-SF-002 +0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000 +0.5000000000000000E-005,0.7477610425600000E-013,0.4970754893976260E+001,-.2129233734400001E-013,0.2639399569399952E+001 +0.1000000000000000E-004,0.4376852694400013E-013,0.5084035356444570E+001,-.4482272931200012E-013,0.2571263038986332E+001 +0.1500000000000000E-004,0.4241039123200002E-013,0.4983504135967654E+001,-.4523080764800000E-013,0.2570549579978157E+001 +0.2000000000000000E-004,0.4772816204799920E-013,0.5068431425865561E+001,-.4528394284799921E-013,0.2516304401222617E+001 +0.2499999999999999E-004,0.4166649843200003E-013,0.4954759460553283E+001,-.4417235446400001E-013,0.2549925327988054E+001 +0.3000000000000000E-004,0.4515854377599739E-013,0.4996929639801362E+001,-.4203206860799756E-013,0.2625198721544424E+001 +0.3499999999999999E-004,0.4462294096000000E-013,0.5183803175400553E+001,-.4410009059200000E-013,0.2606628090571610E+001 +0.4000000000000000E-004,0.4630201327999762E-013,0.5119660533071672E+001,-.4692050700799757E-013,0.2497502087941249E+001 +0.4499999999999999E-004,0.4172175904000002E-013,0.5121548728360188E+001,-.4647842214400000E-013,0.2479939091815085E+001 +0.5000000000000000E-004,0.4507777827199764E-013,0.4981995448560597E+001,-.4525631254399767E-013,0.2484813283601566E+001 +0.5499999999999999E-004,0.4344865303999995E-013,0.4750148158262571E+001,-.4280359171200001E-013,0.2451795009881932E+001 +0.6000000000000000E-004,0.4066011774399788E-013,0.4949469650593784E+001,-.4341039569599777E-013,0.2568297889540754E+001 diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/analyze.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/analyze.ini new file mode 100644 index 000000000..c86bdbbad --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/analyze.ini @@ -0,0 +1,6 @@ +! compare columns in a data file +compare_column_file = PartAnalyze.csv ! data file name +compare_column_reference_file = PartAnalyze_ref.csv ! reference data file name +compare_column_index = 2,4 ! Comparison of pressure values at BCs +compare_column_tolerance_value = 20e-2 ! tolerance +compare_column_tolerance_type = relative ! absolute or relative comparison diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/command_line.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/command_line.ini new file mode 100644 index 000000000..c2fd94b17 --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/command_line.ini @@ -0,0 +1 @@ +MPI = 6 \ No newline at end of file diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/externals.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/externals.ini new file mode 100644 index 000000000..a1777069f --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/externals.ini @@ -0,0 +1,8 @@ +! --- Externals Tool Reggie +MPI = 1 , 6 +externalbinary = ./hopr/build/bin/hopr , ./bin/piclas +externaldirectory = hopr.ini , parameter_macrorestart.ini +externalruntime = pre , post +cmd_suffix = , ConstPressure_State_000.00005000000000000.h5 + +nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/hopr.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/hopr.ini new file mode 100644 index 000000000..a9a5d3e98 --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/hopr.ini @@ -0,0 +1,31 @@ +ProjectName = cube +Debugvisu = T +DebugVisuLevel=2 +NVisu =1 +Mode =1 + +Corner =(/0.0,0.0,0.0 ,, 15.0,0.0,0.0 ,, 15.0,1.0,0.0 ,, 0.0,1.0,0.0 ,, 0.0,0.0,1.0 ,, 15.0,0.0,1.0 ,, 15.0,1.0,1.0 ,, 0.0,1.0,1.0 /) +nElems =(/100,4,4/) +elemtype =108 + +BCIndex =(/6 ,4 ,1 ,3 ,2 ,5/) +! =(/z-,y-,x+,y+,x-,z+/) + +nZones = 1 +nUserDefinedBoundaries=6 +BoundaryName=BC_Xplus +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_Xminus +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_Yplus +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_Yminus +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_Zplus +BoundaryType=(/4,0,0,0/) +BoundaryName=BC_Zminus +BoundaryType=(/4,0,0,0/) + +postscalemesh=true +meshscale=1e-5 +jacobiantolerance=1e-27 diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/parameter.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/parameter.ini new file mode 100644 index 000000000..f1b2a36ce --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/parameter.ini @@ -0,0 +1,140 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 0 + +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 ! Polynomial degree +NAnalyze = 1 ! Number of analyze points +NVisu = 1 +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = cube_mesh.h5 +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +TrackingMethod = triatracking +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = ConstPressure +IterDisplayStep = 10 +Part-AnalyzeStep = 10 +CalcSurfFluxInfo = TRUE +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +tend = 5.0E-5 +Analyze_dt = 1.0E-5 +ManualTimeStep = 5.0E-7 +CFLscale = 0.2 ! Scaling of theoretical CFL number +! Load balancing +DoLoadBalance = T +PartWeightLoadBalance = T +Load-DeviationThreshold = 0.01 +LoadBalanceMaxSteps = 2 +UseH5IOLoadBalance = T +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-nSpecies=1 +Part-nBounds=6 +Part-Boundary1-SourceName=BC_Xplus +Part-Boundary1-Condition=open +Part-Boundary2-SourceName=BC_Xminus +Part-Boundary2-Condition=open +Part-Boundary3-SourceName=BC_Yplus +Part-Boundary3-Condition=reflective +Part-Boundary3-MomentumACC=1. +Part-Boundary3-WallTemp=300. +Part-Boundary3-TransACC=1. +Part-Boundary3-VibACC=1. +Part-Boundary3-RotACC=1. +Part-Boundary4-SourceName=BC_Yminus +Part-Boundary4-Condition=reflective +Part-Boundary4-MomentumACC=1. +Part-Boundary4-WallTemp=300. +Part-Boundary4-TransACC=1. +Part-Boundary4-VibACC=1. +Part-Boundary4-RotACC=1. +Part-Boundary5-SourceName=BC_Zplus +Part-Boundary5-Condition=reflective +Part-Boundary5-MomentumACC=1. +Part-Boundary5-WallTemp=300. +Part-Boundary5-TransACC=1. +Part-Boundary5-VibACC=1. +Part-Boundary5-RotACC=1. +Part-Boundary6-SourceName=BC_Zminus +Part-Boundary6-Condition=reflective +Part-FIBGMdeltas=(/2.5e-6,1e-5,1e-5/) +! =============================================================================== ! +! Species1 - O2 +! =============================================================================== ! +Part-Species1-MassIC=5.31352E-26 +Part-Species1-MacroParticleFactor=5E2 + +Part-Species1-nInits=1 +Part-Species1-Init1-SpaceIC=cell_local +Part-Species1-Init1-velocityDistribution=maxwell_lpn +Part-Species1-Init1-PartDensity=6E+20 +Part-Species1-Init1-VeloIC=0 +Part-Species1-Init1-VeloVecIC=(/1.,0.,0./) +Part-Species1-Init1-MWTemperatureIC=300 +Part-Species1-Init1-TempVib=300 +Part-Species1-Init1-TempRot=300 + +Part-Species1-nSurfaceFluxBCs=2 +! Inlet: Constant pressure, Type 1 +Part-Species1-Surfaceflux1-BC=1 +Part-Species1-Surfaceflux1-velocityDistribution=maxwell_lpn +Part-Species1-Surfaceflux1-VeloIC=20 +Part-Species1-Surfaceflux1-VeloVecIC=(/-1.0,0.0,0.0/) +Part-Species1-Surfaceflux1-MWTemperatureIC=300. +Part-Species1-Surfaceflux1-TempVib=300. +Part-Species1-Surfaceflux1-TempRot=300. +Part-Species1-Surfaceflux1-Adaptive=TRUE +Part-Species1-Surfaceflux1-Adaptive-Type=1 +Part-Species1-Surfaceflux1-Adaptive-Pressure=5.0 + +! Outlet: Constant pressure, Type 2 +Part-Species1-Surfaceflux2-BC=2 +Part-Species1-Surfaceflux2-velocityDistribution=maxwell_lpn +Part-Species1-Surfaceflux2-VeloIC=20 +Part-Species1-Surfaceflux2-VeloVecIC=(/1.0,0.0,0.0/) +Part-Species1-Surfaceflux2-MWTemperatureIC=300. +Part-Species1-Surfaceflux2-TempVib=300. +Part-Species1-Surfaceflux2-TempRot=300. +Part-Species1-Surfaceflux2-Adaptive=TRUE +Part-Species1-Surfaceflux2-Adaptive-Type=2 +Part-Species1-Surfaceflux2-Adaptive-Pressure=2.5 + +AdaptiveBC-SamplingIteration = 10 +AdaptiveBC-TruncateRunningAverage = T +! =============================================================================== ! +! DSMC +! =============================================================================== ! +Particles-HaloEpsVelo=2.0E+03 +Particles-NumberForDSMCOutputs=1 +Part-TimeFracForSampling=0.1 +Particles-DSMC-CalcSurfaceVal=true +UseDSMC=true +Particles-DSMC-CollisMode=2 !(1:elast coll, 2: elast + rela, 3:chem) +Part-NumberOfRandomSeeds=2 +Particles-RandomSeed1=2 +Particles-RandomSeed2=1 +Particles-DSMC-UseOctree = T +Particles-DSMC-UseNearestNeighbour = T +Particles-DSMC-CalcQualityFactors= F + +! =============================================================================== ! +! Species1, O2 +! =============================================================================== ! +Part-Species1-InteractionID = 2 +Part-Species1-Tref = 273 +Part-Species1-dref = 4.07E-10 +Part-Species1-omega=0.27 +Part-Species1-CharaTempRot=2.1 +Part-Species1-CharaTempVib=2272.18 +Part-Species1-Ediss_eV=5.17 \ No newline at end of file diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/parameter_macrorestart.ini b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/parameter_macrorestart.ini new file mode 100644 index 000000000..136b1257a --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/parameter_macrorestart.ini @@ -0,0 +1,144 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 0 + +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 ! Polynomial degree +NAnalyze = 1 ! Number of analyze points +NVisu = 1 +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = cube_mesh.h5 +useCurveds = F +! if boundaries have to be changed (else they are used from Mesh directly): +TrackingMethod = triatracking +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = ConstPressure +IterDisplayStep = 10 +Part-AnalyzeStep = 10 +CalcSurfFluxInfo = TRUE +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +tend = 6.0E-5 +Analyze_dt = 1.0E-5 +CFLscale = 0.2 ! Scaling of theoretical CFL number +! Load balancing +DoLoadBalance = T +PartWeightLoadBalance = T +Load-DeviationThreshold = 0.01 +LoadBalanceMaxSteps = 2 +UseH5IOLoadBalance = T +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-nSpecies=1 +Part-nBounds=6 +Part-Boundary1-SourceName=BC_Xplus +Part-Boundary1-Condition=open +Part-Boundary2-SourceName=BC_Xminus +Part-Boundary2-Condition=open +Part-Boundary3-SourceName=BC_Yplus +Part-Boundary3-Condition=reflective +Part-Boundary3-MomentumACC=1. +Part-Boundary3-WallTemp=300. +Part-Boundary3-TransACC=1. +Part-Boundary3-VibACC=1. +Part-Boundary3-RotACC=1. +Part-Boundary4-SourceName=BC_Yminus +Part-Boundary4-Condition=reflective +Part-Boundary4-MomentumACC=1. +Part-Boundary4-WallTemp=300. +Part-Boundary4-TransACC=1. +Part-Boundary4-VibACC=1. +Part-Boundary4-RotACC=1. +Part-Boundary5-SourceName=BC_Zplus +Part-Boundary5-Condition=reflective +Part-Boundary5-MomentumACC=1. +Part-Boundary5-WallTemp=300. +Part-Boundary5-TransACC=1. +Part-Boundary5-VibACC=1. +Part-Boundary5-RotACC=1. +Part-Boundary6-SourceName=BC_Zminus +Part-Boundary6-Condition=reflective +Part-FIBGMdeltas=(/2.5e-6,1e-5,1e-5/) +! =============================================================================== ! +! Species1 - O2 +! =============================================================================== ! +Part-Species1-MassIC=5.31352E-26 +Part-Species1-MacroParticleFactor=2.5E2 + +Part-Species1-nInits=1 +Part-Species1-Init1-SpaceIC=cell_local +Part-Species1-Init1-velocityDistribution=maxwell_lpn +Part-Species1-Init1-PartDensity=6E+20 +Part-Species1-Init1-VeloIC=0 +Part-Species1-Init1-VeloVecIC=(/1.,0.,0./) +Part-Species1-Init1-MWTemperatureIC=300 +Part-Species1-Init1-TempVib=300 +Part-Species1-Init1-TempRot=300 + +Part-Species1-nSurfaceFluxBCs=2 +! Inlet: Constant pressure, Type 1 +Part-Species1-Surfaceflux1-BC=1 +Part-Species1-Surfaceflux1-velocityDistribution=maxwell_lpn +Part-Species1-Surfaceflux1-VeloIC=5 +Part-Species1-Surfaceflux1-VeloVecIC=(/-1.0,0.0,0.0/) +Part-Species1-Surfaceflux1-MWTemperatureIC=300. +Part-Species1-Surfaceflux1-TempVib=300. +Part-Species1-Surfaceflux1-TempRot=300. +Part-Species1-Surfaceflux1-Adaptive=TRUE +Part-Species1-Surfaceflux1-Adaptive-Type=1 +Part-Species1-Surfaceflux1-Adaptive-Pressure=5.0 + +! Outlet: Constant pressure, Type 2 +Part-Species1-Surfaceflux2-BC=2 +Part-Species1-Surfaceflux2-velocityDistribution=maxwell_lpn +Part-Species1-Surfaceflux2-VeloIC=5 +Part-Species1-Surfaceflux2-VeloVecIC=(/1.0,0.0,0.0/) +Part-Species1-Surfaceflux2-MWTemperatureIC=300. +Part-Species1-Surfaceflux2-TempVib=300. +Part-Species1-Surfaceflux2-TempRot=300. +Part-Species1-Surfaceflux2-Adaptive=TRUE +Part-Species1-Surfaceflux2-Adaptive-Type=2 +Part-Species1-Surfaceflux2-Adaptive-Pressure=2.5 + +AdaptiveBC-SamplingIteration = 10 +AdaptiveBC-TruncateRunningAverage = T +! =============================================================================== ! +! DSMC +! =============================================================================== ! +ManualTimeStep=5.0000E-7 +Particles-HaloEpsVelo=2.0E+03 +Particles-NumberForDSMCOutputs=1 +Part-TimeFracForSampling=0.25 +Particles-DSMC-CalcSurfaceVal=true +UseDSMC=true +Particles-DSMC-CollisMode=2 !(1:elast coll, 2: elast + rela, 3:chem) +Part-NumberOfRandomSeeds=2 +Particles-RandomSeed1=2 +Particles-RandomSeed2=1 +Particles-DSMC-UseOctree = T +Particles-DSMC-UseNearestNeighbour = T +Particles-DSMC-CalcQualityFactors= F +! =============================================================================== ! +! Macroscopic Restart +! =============================================================================== ! +Particles-MacroscopicRestart = T +Particles-MacroscopicRestart-Filename = ConstPressure_DSMCState_000.00005000000000000.h5 +! =============================================================================== ! +! Species1, O2 +! =============================================================================== ! +Part-Species1-InteractionID = 2 +Part-Species1-Tref = 273 +Part-Species1-dref = 4.07E-10 +Part-Species1-omega=0.27 +Part-Species1-CharaTempRot=2.1 +Part-Species1-CharaTempVib=2272.18 +Part-Species1-Ediss_eV=5.17 \ No newline at end of file diff --git a/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/readme.md b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/readme.md new file mode 100644 index 000000000..ba6ab29b0 --- /dev/null +++ b/regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure_TruncAverage/readme.md @@ -0,0 +1,6 @@ +# DSMC - Pressure driven channel flow +* Simulation of a subsonic channel flow with O2 +* Testing the adaptive surface flux boundary conditions (Type=1: Inflow, constant pressure and temperature and Type=2: Outflow with constant pressure) +* Inlet: 5 Pa, 300K, Outlet: 2.5 Pa, 300K +* Temporal evolution of the channel is sensitive to the chosen sampling method for the adaptive BC +* Testing macroscopic restart with weighting factor change with post external \ No newline at end of file diff --git a/regressioncheck/WEK_DSMC/Flow_Argon_Cylinder_Curved/parameter.ini b/regressioncheck/WEK_DSMC/Flow_Argon_Cylinder_Curved/parameter.ini index 28b062893..43f26cfd3 100644 --- a/regressioncheck/WEK_DSMC/Flow_Argon_Cylinder_Curved/parameter.ini +++ b/regressioncheck/WEK_DSMC/Flow_Argon_Cylinder_Curved/parameter.ini @@ -88,7 +88,6 @@ Particles-NumberForDSMCOutputs=100 Particles-DSMC-CalcSurfaceVal=true Particles-DSMC-CalcQualityFactors=true UseDSMC=true -Particles-DSMCReservoirSim=false Particles-DSMC-CollisMode=1 !(1:elast coll, 2: elast + rela, 3:chem) Part-NumberOfRandomSeeds=2 Particles-RandomSeed1=1 diff --git a/regressioncheck/WEK_DSMC/Flow_Argon_Cylinder_LinearMesh/mesh_cylinder_Kn0250_half_mesh.h5 b/regressioncheck/WEK_DSMC/Flow_Argon_Cylinder_LinearMesh/mesh_cylinder_Kn0250_half_mesh.h5 old mode 100755 new mode 100644 diff --git a/regressioncheck/WEK_DSMC/Flow_Argon_Cylinder_LinearMesh/parameter.ini b/regressioncheck/WEK_DSMC/Flow_Argon_Cylinder_LinearMesh/parameter.ini index bdc2c4bd1..347f5951b 100644 --- a/regressioncheck/WEK_DSMC/Flow_Argon_Cylinder_LinearMesh/parameter.ini +++ b/regressioncheck/WEK_DSMC/Flow_Argon_Cylinder_LinearMesh/parameter.ini @@ -81,7 +81,6 @@ Part-TimeFracForSampling=0.75 Particles-DSMC-CalcSurfaceVal=T Particles-DSMC-CalcQualityFactors=T UseDSMC=true -Particles-DSMCReservoirSim=false Particles-DSMC-CollisMode=1 !(1:elast coll, 2: elast + rela, 3:chem) Part-NumberOfRandomSeeds=2 Particles-RandomSeed1=1 diff --git a/regressioncheck/WEK_DSMC/Flow_N2_70degCone/mesh_70degCone2D_Set1_noWake_mesh.h5 b/regressioncheck/WEK_DSMC/Flow_N2_70degCone/mesh_70degCone2D_Set1_noWake_mesh.h5 old mode 100755 new mode 100644 diff --git a/regressioncheck/WEK_DSMC/Flow_N2_70degCone/parameter.ini b/regressioncheck/WEK_DSMC/Flow_N2_70degCone/parameter.ini old mode 100755 new mode 100644 index d7d9e7d37..d415cecb7 --- a/regressioncheck/WEK_DSMC/Flow_N2_70degCone/parameter.ini +++ b/regressioncheck/WEK_DSMC/Flow_N2_70degCone/parameter.ini @@ -34,6 +34,8 @@ PartWeightLoadBalance = T DoInitialAutoRestart = T InitialAutoRestart-PartWeightLoadBalance = T LoadBalanceMaxSteps = 2 +UseH5IOLoadBalance = T + CalcSurfaceImpact = T ! =============================================================================== ! ! BOUNDARIES @@ -98,7 +100,6 @@ Particles-NumberForDSMCOutputs = 1 Part-TimeFracForSampling = 0.5 Particles-DSMC-CalcSurfaceVal = T Particles-DSMC-CalcQualityFactors = T -Particles-DSMCReservoirSim = F Particles-DSMC-CollisMode = 2 !(1:elast coll, 2: elast + rela, 3:chem) Part-NumberOfRandomSeeds = 2 Particles-RandomSeed1 = 1 diff --git a/regressioncheck/WEK_DSMC/Surface_Sticking_Coefficient/DSMC.ini b/regressioncheck/WEK_DSMC/Surface_Sticking_Coefficient/DSMC.ini old mode 100755 new mode 100644 diff --git a/regressioncheck/WEK_DSMC/Surface_Sticking_Coefficient/Species_Database.h5 b/regressioncheck/WEK_DSMC/Surface_Sticking_Coefficient/Species_Database.h5 old mode 100755 new mode 100644 diff --git a/regressioncheck/WEK_DSMC/Surface_Sticking_Coefficient/channel_mesh.h5 b/regressioncheck/WEK_DSMC/Surface_Sticking_Coefficient/channel_mesh.h5 old mode 100755 new mode 100644 diff --git a/regressioncheck/WEK_DSMC/Surface_Sticking_Coefficient/parameter.ini b/regressioncheck/WEK_DSMC/Surface_Sticking_Coefficient/parameter.ini old mode 100755 new mode 100644 diff --git a/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/70degCone2D_Set1_DSMCSurfState_000.00020000000000000_reference.h5 b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/70degCone2D_Set1_DSMCSurfState_000.00020000000000000_reference.h5 new file mode 100644 index 000000000..20dd2dc7b Binary files /dev/null and b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/70degCone2D_Set1_DSMCSurfState_000.00020000000000000_reference.h5 differ diff --git a/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/DSMC.ini b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/DSMC.ini new file mode 100644 index 000000000..434e170bd --- /dev/null +++ b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/DSMC.ini @@ -0,0 +1,24 @@ +! ======================================================================= +! Data for air taken from +! Species: G. A. Bird, Nonequilibrium radiation during re-entry at 10 km/s, AIAA-Paper 87-1543 +! Reactions: Iain D. Boyd, Phys. Fluids 19, 096102 (2007) +! ======================================================================= +! =============================================================================== ! +! Species1, N +! =============================================================================== ! +Part-Species1-SpeciesName=N +Part-Species1-InteractionID = 1 +Part-Species1-Tref =273 ! K +Part-Species1-dref = 3.0E-10 ! m +Part-Species1-omega=0.24 +! =============================================================================== ! +! Species2, N2 +! =============================================================================== ! +Part-Species2-SpeciesName=N2 +Part-Species2-InteractionID = 2 +Part-Species2-Tref =273 +Part-Species2-dref = 4.07E-10 +Part-Species2-omega=0.24 +Part-Species2-CharaTempVib=3393.3 +Part-Species2-Ediss_eV=9.759 +Part-Species2-CharaTempRot = 2.87 diff --git a/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/DSMCSpecies_electronic_state_N2-N.h5 b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/DSMCSpecies_electronic_state_N2-N.h5 new file mode 100644 index 000000000..60791be40 Binary files /dev/null and b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/DSMCSpecies_electronic_state_N2-N.h5 differ diff --git a/regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/analyze.ini b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/analyze.ini similarity index 52% rename from regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/analyze.ini rename to regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/analyze.ini index 030f7f682..ef867fb0f 100644 --- a/regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/analyze.ini +++ b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/analyze.ini @@ -1,6 +1,6 @@ ! hdf5 diff -h5diff_file = 70degCone2D_Set1_DSMCSurfState_000.00200000000000000.h5 -h5diff_reference_file = 70degCone2D_Set1_DSMCSurfState_000.00200000000000000_reference.h5 +h5diff_file = 70degCone2D_Set1_ConeHot_DSMCSurfState_000.00020000000000000.h5 +h5diff_reference_file = 70degCone2D_Set1_DSMCSurfState_000.00020000000000000_reference.h5 h5diff_data_set = SurfaceData h5diff_tolerance_value = 15E-2 h5diff_tolerance_type = relative diff --git a/regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/command_line.ini b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/command_line.ini similarity index 100% rename from regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/command_line.ini rename to regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/command_line.ini diff --git a/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/externals.ini b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/externals.ini new file mode 100644 index 000000000..14e9f525b --- /dev/null +++ b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/externals.ini @@ -0,0 +1,7 @@ +! --- Externals Tool Reggie +MPI = 1 ! Single execution +externalbinary = ./bin/piclas2vtk ! Relative binary path in build directory +externaldirectory = post-vtk-DSMC-conversion ! Directory name, where the files are located for the external tool reggie +externalruntime = post ! Run after piclas is completed (post: after, pre: before) +cmd_suffix = ../70degCone2D_Set1_ConeHot_DSMCSurfState_000.00020000000000000.h5 ! Suffix for the binary execution +cmd_pre_execute = ln\s-s\s../mesh_70degCone2D_Set1_noWake_mesh.h5 ! "\s" resembles a white space character in the command (simply using " " is not allowed) diff --git a/regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/mesh_70degCone2D_Set1_noWake_mesh.h5 b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/mesh_70degCone2D_Set1_noWake_mesh.h5 old mode 100755 new mode 100644 similarity index 100% rename from regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/mesh_70degCone2D_Set1_noWake_mesh.h5 rename to regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/mesh_70degCone2D_Set1_noWake_mesh.h5 diff --git a/regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/parameter.ini b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/parameter.ini similarity index 58% rename from regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/parameter.ini rename to regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/parameter.ini index 03ab0e44e..e27641770 100644 --- a/regressioncheck/WEK_BGKFlow/Flow_N2-O2_70degCone/parameter.ini +++ b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/parameter.ini @@ -12,36 +12,34 @@ NAnalyze = 1 ! Number of analyze points ! =============================================================================== ! ! MESH ! =============================================================================== ! -MeshFile = mesh_70degCone2D_Set1_noWake_mesh.h5 -useCurveds = F -TrackingMethod = triatracking +MeshFile = mesh_70degCone2D_Set1_noWake_mesh.h5 +useCurveds = F +TrackingMethod = triatracking +WeightDistributionMethod = 1 ! =============================================================================== ! ! OUTPUT / VISUALIZATION ! =============================================================================== ! -ProjectName = 70degCone2D_Set1 +ProjectName = 70degCone2D_Set1_ConeHot Logging = F printRandomSeeds = F IterDisplayStep = 100 ! =============================================================================== ! ! CALCULATION ! =============================================================================== ! -tend = 2.0E-3 ! End time -Analyze_dt = 5.0E-4 ! Timestep of analyze outputs +tend = 2.0E-4 ! End time +Analyze_dt = 2.5E-4 ! Timestep of analyze outputs CFLscale = 0.2 ! Scaling of theoretical CFL number -c0 = 299792458. -eps = 8.8541878176E-12 -mu = 12.566370614e-7 -! =============================================================================== ! -! LOAD BALANCE -! =============================================================================== ! DoLoadBalance = T PartWeightLoadBalance = T DoInitialAutoRestart = T InitialAutoRestart-PartWeightLoadBalance = T -LoadBalanceMaxSteps = 2 ! one initial and one at 5E-4 +LoadBalanceMaxSteps = 2 +CalcSurfaceImpact = T +UseH5IOLoadBalance = T ! =============================================================================== ! ! BOUNDARIES ! =============================================================================== ! +Part-AdaptWallTemp = T Part-nBounds = 5 Part-Boundary1-SourceName = IN Part-Boundary1-Condition = open @@ -54,6 +52,9 @@ Part-Boundary3-TransACC = 1. Part-Boundary3-MomentumACC = 1. Part-Boundary3-VibACC = 1. Part-Boundary3-RotACC = 1. +Part-Boundary3-ElecACC = 1. +Part-Boundary3-UseAdaptedWallTemp = T +Part-Boundary3-RadiativeEmissivity = 1.0 Part-Boundary4-SourceName = SYMAXIS Part-Boundary4-Condition = symmetric_axis Part-Boundary5-SourceName = ROTSYM @@ -65,92 +66,84 @@ Part-FIBGMdeltas = (/0.001,0.001,0.01/) Part-maxParticleNumber = 500000 Part-nSpecies = 2 ! =============================================================================== ! -! Species1 N2 +! Species1 - N ! =============================================================================== ! -Part-Species1-ChargeIC=0 -Part-Species1-MassIC=4.65E-26 -Part-Species1-MacroParticleFactor = 1E10 +Part-Species1-MacroParticleFactor=2E11 +Part-Species1-MassIC=2.32600E-26 -Part-Species1-nInits = 1 -Part-Species1-Init1-SpaceIC = cell_local -Part-Species1-Init1-velocityDistribution = maxwell_lpn -Part-Species1-Init1-VeloIC = 1502.57 -Part-Species1-Init1-VeloVecIC = (/1.,0.,0./) -Part-Species1-Init1-PartDensity = 2.775E+020 -Part-Species1-Init1-MWTemperatureIC = 13.3 -Part-Species1-Init1-TempVib = 13.3 -Part-Species1-Init1-TempRot = 13.3 +Part-Species1-nInits=1 +Part-Species1-Init1-SpaceIC=cell_local +Part-Species1-Init1-velocityDistribution=maxwell_lpn +Part-Species1-Init1-PartDensity=5.96E+020 +Part-Species1-Init1-VeloIC=11360 +Part-Species1-Init1-VeloVecIC=(/1.,0.,0./) +Part-Species1-Init1-MWTemperatureIC=195 +Part-Species1-Init1-TempElec=195 -Part-Species1-nSurfaceFluxBCs = 1 -Part-Species1-Surfaceflux1-BC = 1 -Part-Species1-Surfaceflux1-velocityDistribution = maxwell_lpn -Part-Species1-Surfaceflux1-VeloIC = 1502.57 -Part-Species1-Surfaceflux1-VeloVecIC = (/1.,0.,0./) -Part-Species1-Surfaceflux1-PartDensity = 2.775E+020 -Part-Species1-Surfaceflux1-MWTemperatureIC = 13.3 -Part-Species1-Surfaceflux1-TempVib = 13.3 -Part-Species1-Surfaceflux1-TempRot = 13.3 -! =============================================================================== ! -! Species2 O2 -! =============================================================================== ! -Part-Species2-ChargeIC=0 -Part-Species2-MassIC=5.31400E-26 -Part-Species2-MacroParticleFactor = 1E10 +Part-Species1-nSurfaceFluxBCs=1 +Part-Species1-Surfaceflux1-BC=1 +Part-Species1-Surfaceflux1-velocityDistribution=maxwell_lpn +Part-Species1-Surfaceflux1-VeloIC=11360 +Part-Species1-Surfaceflux1-VeloVecIC=(/1.,0.,0./) +Part-Species1-Surfaceflux1-MWTemperatureIC=195 +Part-Species1-Surfaceflux1-TempElec=195 +Part-Species1-Surfaceflux1-PartDensity=5.96E+020 +! =============================================================================== ! +! Species2 - N2 +! =============================================================================== ! +Part-Species2-MacroParticleFactor = 2E11 +Part-Species2-MassIC = 4.652E-26 ! N2 Molecular Mass Part-Species2-nInits = 1 Part-Species2-Init1-SpaceIC = cell_local Part-Species2-Init1-velocityDistribution = maxwell_lpn -Part-Species2-Init1-VeloIC = 1502.57 +Part-Species2-Init1-PartDensity = 5.96E+020 +Part-Species2-Init1-VeloIC = 11360 Part-Species2-Init1-VeloVecIC = (/1.,0.,0./) -Part-Species2-Init1-PartDensity = 0.925E+020 -Part-Species2-Init1-MWTemperatureIC = 13.3 -Part-Species2-Init1-TempVib = 13.3 -Part-Species2-Init1-TempRot = 13.3 +Part-Species2-Init1-MWTemperatureIC = 195 +Part-Species2-Init1-TempVib = 195 +Part-Species2-Init1-TempRot = 195 +Part-Species2-Init1-TempElec = 195 Part-Species2-nSurfaceFluxBCs = 1 Part-Species2-Surfaceflux1-BC = 1 Part-Species2-Surfaceflux1-velocityDistribution = maxwell_lpn -Part-Species2-Surfaceflux1-VeloIC = 1502.57 +Part-Species2-Surfaceflux1-VeloIC = 11360 Part-Species2-Surfaceflux1-VeloVecIC = (/1.,0.,0./) -Part-Species2-Surfaceflux1-PartDensity = 0.925E+020 -Part-Species2-Surfaceflux1-MWTemperatureIC = 13.3 -Part-Species2-Surfaceflux1-TempVib = 13.3 -Part-Species2-Surfaceflux1-TempRot = 13.3 +Part-Species2-Surfaceflux1-MWTemperatureIC = 195 +Part-Species2-Surfaceflux1-TempVib = 195 +Part-Species2-Surfaceflux1-TempRot = 195 +Part-Species2-Surfaceflux1-TempElec = 195 +Part-Species2-Surfaceflux1-PartDensity = 5.96E+020 ! =============================================================================== ! ! DSMC ! =============================================================================== ! UseDSMC = T -ManualTimeStep= 2.0000E-07 -Particles-HaloEpsVelo = 12.000E+03 +ManualTimeStep = 2.0000E-07 +Particles-HaloEpsVelo = 8.000E+04 Particles-NumberForDSMCOutputs = 1 Part-TimeFracForSampling = 0.5 Particles-DSMC-CalcSurfaceVal = T Particles-DSMC-CalcQualityFactors = T Particles-DSMCReservoirSim = F Particles-DSMC-CollisMode = 2 !(1:elast coll, 2: elast + rela, 3:chem) +!Particles-DSMC-ElecRelaxProb = 0.01 +Particles-DSMC-ElectronicModel = 1 +Particles-DSMCElectronicDatabase = DSMCSpecies_electronic_state_N2-N.h5 +EpsMergeElectronicState = 3E-2 Part-NumberOfRandomSeeds = 2 Particles-RandomSeed1 = 1 Particles-RandomSeed2 = 2 -Particles-ModelForVibrationEnergy = 0 !(0:SHO, 1:TSHO) Particles-DSMC-UseOctree = T Particles-DSMC-UseNearestNeighbour = T Particles-OctreePartNumNode = 40 Particles-OctreePartNumNodeMin = 28 Particles-MPIWeight = 1000 ! Symmetry -Particles-Symmetry-Order = 2 +Particles-Symmetry2D = T Particles-Symmetry2DAxisymmetric = T ! Radial Weighting Particles-RadialWeighting = T -Particles-RadialWeighting-PartScaleFactor = 60 +Particles-RadialWeighting-PartScaleFactor = 10 !initially 60 Particles-RadialWeighting-CloneMode = 2 Particles-RadialWeighting-CloneDelay = 5 -! BGK-Flow -Particles-BGK-CollModel = 1 -Particles-BGK-MixtureModel = 1 -Particles-BGK-DoVibRelaxation = T -Particles-BGK-UseQuantVibEn = F -! BGK Refinement -Particles-BGK-DoCellAdaptation = T -Particles-BGK-MinPartsPerCell = 12 -Particles-BGK-SplittingDens = 3.8E20 diff --git a/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/post-vtk-DSMC-conversion/parameter.ini b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/post-vtk-DSMC-conversion/parameter.ini new file mode 100644 index 000000000..26b9fd923 --- /dev/null +++ b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/post-vtk-DSMC-conversion/parameter.ini @@ -0,0 +1 @@ +NVisu = 1 \ No newline at end of file diff --git a/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/readme.md b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/readme.md new file mode 100644 index 000000000..f8a3451e4 --- /dev/null +++ b/regressioncheck/WEK_DSMC_Radiation/Flow_N2-N_70degConeHot/readme.md @@ -0,0 +1,6 @@ +# DSMC - Hypersonic flow around a 70° Cone (Axisymmetric) - Radiation pipeline +* Simulation of a hypersonic N2-N flow around a 70° blunted cone +* Test case based on 70degCone-Reggie, however, since the radiation tool chain shall be tested, this one has the FIRE II inflow conditions at 76 km altitude. In addition, N was added as an inflow species +* Comparison of the heat flux with a reference surface state file +* The wake of the heat shield was not included due to strong fluctuations and long sampling duration prohibiting the use of the test case as a regression test +* Additionally, the "Particles-RadialWeighting-PartScaleFactor" is reduced to safe computational time diff --git a/regressioncheck/WEK_DSMC_Radiation/builds.ini b/regressioncheck/WEK_DSMC_Radiation/builds.ini new file mode 100644 index 000000000..a12b643a7 --- /dev/null +++ b/regressioncheck/WEK_DSMC_Radiation/builds.ini @@ -0,0 +1,18 @@ +! relative binary path in build directory +binary=./bin/piclas + +! fixed compiler flags +CMAKE_BUILD_TYPE = RELEASE +LIBS_BUILD_HDF5 = OFF +PICLAS_POLYNOMIAL_DEGREE = N +PICLAS_EQNSYSNAME = maxwell +PICLAS_TIMEDISCMETHOD = DSMC +LIBS_USE_MPI = ON +PICLAS_NODETYPE = GAUSS + +! exclude combinations +EXCLUDE:PICLAS_EQNSYSNAME=poisson,PICLAS_TIMEDISCMETHOD=DSMC +EXCLUDE:PICLAS_EQNSYSNAME=poisson,PICLAS_TIMEDISCMETHOD=ImplicitO3 +EXCLUDE:PICLAS_EQNSYSNAME=poisson,PICLAS_TIMEDISCMETHOD=ImplicitO4 +EXCLUDE:PICLAS_EQNSYSNAME=poisson,PICLAS_NODETYPE=GAUSS-LOBATTO +EXCLUDE:PICLAS_TIMEDISCMETHOD=DSMC,PICLAS_NODETYPE=GAUSS-LOBATTO diff --git a/regressioncheck/WEK_FPFlow/Flow_N2_70degCone/parameter.ini b/regressioncheck/WEK_FPFlow/Flow_N2_70degCone/parameter.ini index c71b25f7e..8c6c7b6a4 100644 --- a/regressioncheck/WEK_FPFlow/Flow_N2_70degCone/parameter.ini +++ b/regressioncheck/WEK_FPFlow/Flow_N2_70degCone/parameter.ini @@ -32,6 +32,7 @@ PartWeightLoadBalance = T DoInitialAutoRestart = T InitialAutoRestart-PartWeightLoadBalance = T LoadBalanceMaxSteps = 2 ! one initial and one at 5E-4 +UseH5IOLoadBalance = T CalcSurfaceImpact = F ! =============================================================================== ! @@ -91,7 +92,6 @@ Particles-NumberForDSMCOutputs = 1 Part-TimeFracForSampling = 0.5 Particles-DSMC-CalcSurfaceVal = T Particles-DSMC-CalcQualityFactors = T -Particles-DSMCReservoirSim = F Particles-DSMC-CollisMode = 2 !(1:elast coll, 2: elast + rela, 3:chem) Part-NumberOfRandomSeeds = 2 Particles-RandomSeed1 = 1 diff --git a/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/70degCone2D_Set1_reference_RadiationSurfState.h5 b/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/70degCone2D_Set1_reference_RadiationSurfState.h5 new file mode 100644 index 000000000..86d3986bd Binary files /dev/null and b/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/70degCone2D_Set1_reference_RadiationSurfState.h5 differ diff --git a/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/N2i.dat b/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/N2i.dat new file mode 100644 index 000000000..58e7f09d6 --- /dev/null +++ b/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/N2i.dat @@ -0,0 +1,8677 @@ +c======================================================================== +c +c program: PARADE +c file : N2ihl.dat +c species: Molecular Nitrogen (N2) +c ($Revision: 2.2.4.2 $) +c purpose: PARADE molecule radiation data file +c last mod.: 2010/01/10 Heiko Liebhart +c remarks: Data from various sources as stated in comments VUV transitions mostly based on data from spelsberg and meyer +c +c======================================================================== +c +c Format of the input file: +c +c [Keyword] +c nL nl nc ni nr +c l_1 l_2 .. l_nl c_1 c_2 .. c_nc i_1 i_2 .. i_ni r_1 r_2 .. r_nr +c +c Legend: +c nL : number of lines +c nl : number of logical values per line +c nc : number of strings per line +c ni : number of integers per line +c nr : number of floats per line +c l_(x) : logical value with index x +c c_(x) : string with index +c i_(x) : integer with index x +c r_(x) : float with index x +c +c======================================================================== +[Version] +1 0 0 1 0 +20100110 +c +ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc +c +[base] +1 0 1 3 2 +c molek. no. of phase no. of molar ionization +c name atoms ( ) ( ) charges ( ) mass [kg/kmol] energy [cm^-1] + N2 2 1 0 28.01348 125668.22 +c +c remark: +c phase: 1:gaseous, 2:liquid, 3:solid +c +ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc +c +[Energy-Levels] + 14 0 1 0 0 + X1Sigma + A3Sigma + B3Pi + Bprime3Sigma + aprime1Sigma + a1Pi + w1Delta + C3Pi + b1Pi + bprime1Sigma + 1c1Pi !c1Pi + 1cprime1Sigma !cprime1Sigma + o1Pi + eprime1Sigma +c +[band-N21p] +1 0 0 3 1 +c 1st-positive band, transitions from B3Pi to A3Sigma +c up level, low level, Type Index, smf + 3 2 2 1. +c +[band-N22p] +1 0 0 3 1 +c 2nd-positive band, transitions from C3Pi to B3Pi +c up level, low level, Type Index, smf + 8 3 6 1. +c +[band-N2bh2] +1 0 0 3 1 +c Birge-Hopfield II band, transitions from bprime1Sigma to X1Sigma +c up level, low level, Type Index, smf + 10 1 1 1. +c +[band-N2bh] +1 0 0 3 1 +c Birge-Hopfield band, transitions from b1Pi to X1Sigma +c up level, low level, Type Index, smf + 9 1 2 1. +c +[band-N2lbh] +1 0 0 3 1 +c Lyman-Birge-Hopfield band, transitions from a1Pi to X1Sigma +c up level, low level, Type Index, smf + 6 1 2 1. +c +[band-N2cy] +1 0 0 3 1 +c Carroll-Yoshino band, transitions from cprime1Sigma to X1Sigma +c up level, low level, Type Index, smf + 12 1 1 1. +c +[band-N2wj] +1 0 0 3 1 +c Worley-Jenkins band, transitions from cPi to X1Sigma +c up level, low level, Type Index, smf + 11 1 2 1. +c +[band-N2w] +1 0 0 3 1 +c Worley band, transitions from o3Pi to X1Sigma +c up level, low level, Type Index, smf + 13 1 2 1. +c +c[band-N2eX] +1 0 0 3 1 +c vuv band, transitions from eprimeSigma to X1Sigma +c up level, low level, Type Index, smf + 14 1 1 1. +ccccccccccccccccccccccccccccccccccccccc +ccccccccccccccccccccccccccccccccccccccc +[X1Sigma] +17 0 0 0 1 +1.0 degen +0 Te +78670. D0 (Roncin et al. phys.ref.let.53 (1984)) +cccc vibrational constants ccccccc +2358.5337387 we (Le Roy et al. j.chem.phys. 125 (2006)) +14.3005660 wexe (Le Roy et al. j.chem.phys. 125 (2006)) +-65.22140e-4 weye (Le Roy et al. j.chem.phys. 125 (2006)) +0.6012e-4 weze (Le Roy et al. j.chem.phys. 125 (2006)) +c -0.071535e-4 weae=Y_50 (Le Roy et al. j.chem.phys. 125 (2006)) +cccc rotational constants cccccccc +1.9982596 B_e (Le Roy et al. j.chem.phys. 125 (2006)) +0.017324317 alpha_e (Le Roy et al. j.chem.phys. 125 (2006)) +c -2.277e-5 gamma_e (Le Roy et al. j.chem.phys. 125 (2006)) +c -0.0535e-5 delta_e=Y_31 (Le Roy et al. j.chem.phys. 125 (2006)) +7.00153700240 mu (Audi et al. Nucl.Phys.A_729 (2003) via Le Roys RKR) +1.0 nuspin (to be validated) +1.0 altnat (to be validated) +5.752E-6 D_e (Le Roy et al. j.chem.phys. 125 (2006)) +9.88e-9 beta_e (Le Roy et al. j.chem.phys. 125 (2006)) +1.097679454e-8 R_equ (Le Roy et al. j.chem.phys. 125(2006)) +0.0 A +0. Lambda +cccccccccccccccccccccccccccccccccccccccc +[A3Sigma] +17 0 0 0 1 +3.0 degen (Laux) +50203.66 Te (Laux) +28960.1 D0 (Laux) +cccc vibrational constants ccccccc +1460.941 we (Laux) +13.980 wexe (Laux) +0.024 weye (Laux) +-2.56E-3 weze (Laux) +cccc rotational constants cccccccc +1.4539 B_e (Laux) +0.0175 alpha_e (Laux) +7.00153700240 mu (FORT4 from Neqair 85) +1.0 nuspin (FORT4 from Neqair 85) +1.0 altnat (FORT4 from Neqair 85) +5.84E-6 D_e (Laux) +3.0E-8 beta_e (Laux) +1.293E-08 R_equ (FORT4 from Neqair 85) +0.0 A (FORT4 from Neqair 85) +0. Lambda (FORT4 from Neqair 85) +cccccccccccccccccccccccccccccccccccccccc +[B3Pi] +17 0 0 0 1 +6.0 degen (FORT4 from Neqair 85) +59619.09 Te (Laux) +38636. D0 (Laux) +cccc vibrational constants ccccccc +1734.025 we +14.412 wexe (Laux) +-0.0033 weye (Laux) +-7.9E-4 weze (Laux) +c 4.2e-5 weae (Laux) +c -1.68e-6 webe (Laux) +cccc rotational constants cccccccc +1.63772 B_e (Laux) +0.01793 alpha_e (Laux) +c -1.04e-4 gamma_e (Laux) +c 4.882e-6 delta_e (Laux) +c -2.12e-7 eta_e (Laux) +7.00153700240 mu (FORT4 from Neqair 85) +1.0 nuspin (FORT4 from Neqair 85) +1.0 altnat (FORT4 from Neqair 85) +5.527E-6 D_e (Laux) +9.5840E-9 beta_e (Laux) +1.212E-08 R_equ (FORT4 from Neqair 85) +00.0 A (FORT4 from Neqair 85) +1. Lambda (FORT4 from Neqair 85) +cccccccccccccccccccccccccccccccccccccccc +[C3Pi] +17 0 0 0 1 +6.0 degen (Laux) +89136.88 T_e (Laux) +8964.9 D0 (Laux) +cccc vibrational constants ccccccc +2047.78 we (Laux) +28.9488 wexe (Laux) +2.24731 weye (Laux) +-0.55145 weze (Laux) +cccc rotational constants cccccccc +1.82677 B_e (Laux) +0.024 alpha_e (Laux) +c 1.9e-3 gamma_e (Laux) +c -6e-4 delta_e (Laux) +7.00153700240 mu (FORT4 from Neqair 85) +1.0 nuspin (FORT4 from Neqair 85) +1.0 altnat (FORT4 from Neqair 85) +5.147E-6 D_e (Laux) +2.137E-6 beta_e (Laux) +c 1.2989e-6 Y_22 (Laux) +c -2.417e-7 Y_32 (Laux) +1.148E-08 R_equ (FORT4 from Neqair 85) +00.0 A (FORT4 from Neqair 85) +1. Lambda (FORT4 from Neqair 85) +cccccccccccccccccccccccccccccccccccccccc +[bprime1Sigma] +17 0 0 0 1 +1.0 degen +104482.3 Te (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +23806 D0 (Lofthus j.Phys.Chem.RefDat.6(1977)) +cccc vibrational constants ccccccc +7.462e+02 we (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +2.5 wexe (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +0. weye +0. weze +cccc rotational constants cccccccc +1.152 B_e (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +6.3e-3 alpha_e (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +7.00153700240 mu (Audi et al. Nucl.Phys.A_729 (2003) via Le Roys RKR) +1.0 nuspin (FORT4 from Neqair 85) +2.0 altnat (FORT4 from Neqair 85) +0 D_e +0 beta_e +1.441250643E-08 R_equ (calculated at v_00=-0.49977 via Le Roys RKR) +00.0 A +0. Lambda +ccccccccccccccccccccccccccccccccccccccc +[aprime1Sigma] +17 0 0 0 1 +1.0 degen +66977.2 Te (Laher & Gilmore J.Phys.Chem.Ref.Data.20no.4(1991)) +49424. D0 (Lofthus j.Phys.Chem.RefDat.6(1977)) +cccc vibrational constants ccccccc +1530.245 we (Laher & Gilmore J.Phys.Chem.Ref.Data.20no.4(1991)) +12.0747 wexe (Laher & Gilmore J.Phys.Chem.Ref.Data.20no.4(1991)) +0.041292 weye (Laher & Gilmore J.Phys.Chem.Ref.Data.20no.4(1991)) +-2.896E-4 weze (Laher & Gilmore J.Phys.Chem.Ref.Data.20no.4(1991)) +cccc rotational constants cccccccc +1.47988 B_e (Laher & Gilmore J.Phys.Chem.Ref.Data.20no.4(1991)) +0.016574 alpha_e (Laher & Gilmore J.Phys.Chem.Ref.Data.20no.4(1991)) +c 2.41e-5 gamma_e (Laher & Gilmore J.Phys.Chem.Ref.Data.20no.4(1991)) +7.00153700240 mu (Audi et al. Nucl.Phys.A_729 (2003) via Le Roys RKR) +1.0 nuspin +1.0 altnat +5.536274E-6 D_e calculated via Kratzer Relation +3.19261983E-7 beta_e calculated via Pekeris Relation +1.1275518E-08 R_equ (Laher & Gilmore J.Phys.Chem.Ref.Data.20no.4(1991)) +0.0 A +0. Lambda +ccccccccccccccccccccccccccccccccccccccc +[a1Pi] +17 0 0 0 1 +2.0 degen +68107.6 Te (Laher & Gilmore J.Phys.Chem.Ref.Data.20no.4(1991)) +48212 D0 (Lofthus j.Phys.Chem.RefDat.6(1977)) +ccccccc vibrational constants ccccccccccccccccc +1694.208 we (Laher & Gilmore J.Phys.Chem.Ref.Data.20no.4(1991)) +13.9491 wexe (Laher & Gilmore J.Phys.Chem.Ref.Data.20no.4(1991)) +0.0079346 weye (Laher & Gilmore J.Phys.Chem.Ref.Data.20no.4(1991)) +2.911E-4 weze (Laher & Gilmore J.Phys.Chem.Ref.Data.20no.4(1991)) +ccccccc rotational constants cccccccccccccccccc +1.61688 B_e (Laher & Gilmore J.Phys.Chem.Ref.Data.20no.4(1991)) +0.017933 alpha_e (Laher & Gilmore J.Phys.Chem.Ref.Data.20no.4(1991)) +c -2.93e-5 gamma_e (Laher & Gilmore J.Phys.Chem.Ref.Data.20no.4(1991)) +7.00153700240 mu (Audi et al. Nucl.Phys.A_729 (2003) via Le Roys RKR) +1.0 nuspin +1.0 altnat +5.890605E-6 D_e calculated via Kratzer Relation +3.560497E-7 beta_e calculated via Pekeris Relation +1.220281356E-8 R_equ (calculated at v_00=-0,5 via Le Roys RKR code) +0.0 A +1. Lambda +ccccccccccccccccccccccccccccccccccccccc +[Bprime3Sigma] +17 0 0 0 1 +6.0 degen (FORT4 from Neqair 85) +65852.4 Te +41701. D0 (Lofthus j.Phys.Chem.RefDat.6(1977)) +cccc vibrational constants ccccccc +1516.883 we (FORT4 from Neqair 85) +12.1811 wexe (FORT4 from Neqair 85) +0.041858 weye (FORT4 from Neqair 85) +-7.323E-4 weze (FORT4 from Neqair 85) +cccc rotational constants cccccccc +1.47359 B_e (FORT4 from Neqair 85) +0.016861 alpha_e (FORT4 from Neqair 85) +7.00153700240 mu (Audi et al. Nucl.Phys.A_729 (2003) via Le Roys RKR) +1.0 nuspin (to be validated) +1.0 altnat (to be validated) +5.562702E-6 D_e calculated via Kratzer Relation +3.258178E-7 beta_e calculated via Pekeris Relation +1.116E-08 R_equ (Herzberg) +0.0 A (to be validated) +0. Lambda +ccccccccccccccccccccccccccccccccccccccc +[w1Delta] +17 0 0 0 1 +2.0 degen (FORT4 from Neqair 85) +71698.8 Te (wrong! is T_0 from (Lofthus j.Phys.Chem.RefDat.6(1977)) +45465. D0 (Lofthus j.Phys.Chem.RefDat.6(1977)) +cccc vibrational constants ccccccc +1559.236 we (FORT4 from Neqair 85) +11.8874 wexe (FORT4 from Neqair 85) +0.003225 weye (FORT4 from Neqair 85) +0.0E-4 weze (FORT4 from Neqair 85) +cccc rotational constants cccccccc +1.498 B_e (FORT4 from Neqair 85) +0.0166 alpha_e (FORT4 from Neqair 85) +7.00153700240 mu (Audi et al. Nucl.Phys.A_729 (2003) via Le Roys RKR) +1.0 nuspin (to be validated) +1.0 altnat (to be validated) +5.530593E-6 D_e calculated via Kratzer Relation +3.075668E-7 beta_e calculated via Pekeris Relation +1.116E-08 R_equ (Herzberg) +0.0 A (to be validated) +2. Lambda +cccccccccccccccccccccccccccccccccccccc +[b1Pi] +17 0 0 0 1 +2.0 degen +101703.8 Te (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +16345 D0 (Lofthus j.Phys.Chem.RefDat.6(1977)) +cccc vibrational constants ccccccc +681.1 we (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +-8.8 wexe (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +0. weye +0. weze +cccc rotational constants cccccccc +1.437 B_e (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +0.0308 alpha_e (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +c 0. gamma_e +7.00153700240 mu (Audi et al. Nucl.Phys.A_729 (2003) via Le Roys RKR) +1.0 nuspin (to be valdiated) +2.0 altnat (to be valdiated) +0. D_e +0. beta_e +1.317469042E-08 R_equ (calculated at v_00=-0.51028 via Le Roys RKR code) +00.0 A +1 Lambda +ccccccccccccccccccccccccccccccccccccccc +[1cprime1Sigma] +17 0 0 0 1 +1.0 degen +104839.1 Te (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) + 19744.96 D0 first ionization energy more reasonable than extapolated D_0 (87946.59) from RKR +cccc vibrational constants ccccccc +2174.8 we (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +15.9 wexe (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +0. weye +0. weze +cccc rotational constants cccccccc +1.909 B_e (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +0.0190 alpha_e (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +7.00153700240 mu (Audi et al. Nucl.Phys.A_729 (2003) via Le Roys RKR) +1.0 nuspin (to be valdiated) +2.0 altnat (to be valdiated) +0. D_e +0. beta_e +1.117354525E-08 R_equ (calculated at v_00 via Le Roys RKR) +00.0 A +0 Lambda +ccccccccccccccccccccccccccccccccccccccc +[1c1Pi] +17 0 0 0 1 +2.0 degen +104599.2 Te (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +1.9959E+004 D0 first ionization energy more reasonable than extapolated D_0 (47196.90) from RKR +cccc vibrational constants ccccccc +2228.2 we (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +17.7 wexe (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +0.0e+00 weye +0.0e+00 weze +cccc rotational constants cccccccc +1.931e+00 B_e (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +0.0204e+00 alpha_e (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +7.00153700240 mu (Audi et al. Nucl.Phys.A_729 (2003) via Le Roys RKR) +1.0 nuspin (to be valdiated) +2.0 altnat (to be valdiated) +0 D_e +0 beta_e +1.103826152E-08 R_equ (calculated at v_00 via Le Roys RKR) +00.0 A +1 Lambda +ccccccccccccccccccccccccccccccccccccccc +[o1Pi] +17 0 0 0 1 +2.0 degen +105969.3 Te (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +27764.93 D0 first ionization energy more reasonable than extapolated D_0 (88858.51) from RKR +cccc vibrational constants ccccccc +1905.9 we (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +13.1 wexe (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +0.0e+00 weye +0.0e+00 weze +cccc rotational constants cccccccc +1.730 B_e (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +0.0165 alpha_e (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +7.00153700240 mu (Audi et al. Nucl.Phys.A_729 (2003) via Le Roys RKR) +1.0 nuspin (to be valdiated) +2.0 altnat (to be valdiated) +0 D_e +0 beta_e +1.179718810E-08 R_equ (calculated at v_00 via Le Roys RKR) +00.0 A +1 Lambda +ccccccccccccccccccccccccccccccccccccccc +[eprime1Sigma] +17 0 0 0 1 +1.0 degen +115926.7 Te (Spelsberg & Meyer j.chem.phys.,vol.115,no.14,(2001)) +1.76534774E+04 D0 converges A2Pi of N2+ ion, energy (= T0_A2Pi-T0eprimeSigma) more reasonable than extrapolated D_0 (70163) from RKR +cccc vibrational constants ccccccc +2216.2 we (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +17.5 wexe (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +0 weye +0. weze +cccc rotational constants cccccccc +1.932e+00 B_e (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +0.0203e+00 alpha_e (Spelsberg & Meyer j.chem.phys., vol.115, no.14, (2001)) +7.00153700240 mu (Audi et al. Nucl.Phys.A_729 (2003) via Le Roys RKR) +1.0 nuspin (to be valdiated) +2.0 altnat (to be valdiated) +0 D_e +0 beta_e +1.116343880E-08 R_equ (calculated at v_00 via Le Roys RKR) +00.0 A +0 Lambda +cccccccccccccccccccccccccccccccccccccc +[transition-N21p] +293 0 0 0 5 +c from phd thesis of laux +c vu vl sumre2/fcf FCF SRe2 +0 0 3.63E-01 3.98E-01 1.45E-01 +0 1 3.85E-01 3.31E-01 1.27E-01 +0 2 4.03E-01 1.67E-01 6.74E-02 +0 3 4.18E-01 6.74E-02 2.82E-02 +0 4 4.31E-01 2.40E-02 1.04E-02 +0 5 4.42E-01 7.98E-03 3.53E-03 +0 6 4.52E-01 2.56E-03 1.16E-03 +1 0 3.38E-01 4.00E-01 1.35E-01 +1 1 3.07E-01 2.53E-03 7.78E-04 +1 2 3.77E-01 1.58E-01 5.96E-02 +1 3 3.97E-01 1.97E-01 7.82E-02 +1 4 4.13E-01 1.31E-01 5.40E-02 +1 5 4.27E-01 6.56E-02 2.80E-02 +1 6 4.38E-01 2.84E-02 1.24E-02 +1 7 4.48E-01 1.12E-02 5.04E-03 +2 0 3.09E-01 1.63E-01 5.03E-02 +2 1 3.30E-01 2.73E-01 9.00E-02 +2 2 3.66E-01 6.98E-02 2.55E-02 +2 3 3.58E-01 2.17E-02 7.76E-03 +2 4 3.90E-01 1.25E-01 4.86E-02 +2 5 4.08E-01 1.43E-01 5.84E-02 +2 6 4.22E-01 1.01E-01 4.27E-02 +2 7 4.34E-01 5.61E-02 2.44E-02 +2 8 4.44E-01 2.72E-02 1.21E-02 +2 9 4.53E-01 1.22E-02 5.51E-03 +3 0 2.74E-01 3.47E-02 9.53E-03 +3 1 3.02E-01 2.78E-01 8.40E-02 +3 2 3.18E-01 9.42E-02 3.00E-02 +3 3 3.55E-01 1.52E-01 5.39E-02 +3 4 4.16E-01 5.27E-03 2.19E-03 +3 5 3.78E-01 4.22E-02 1.60E-02 +3 6 4.01E-01 1.08E-01 4.33E-02 +3 7 4.17E-01 1.11E-01 4.65E-02 +3 8 4.30E-01 8.00E-02 3.44E-02 +3 9 4.40E-01 4.73E-02 2.08E-02 +3 10 4.49E-01 2.49E-02 1.12E-02 +4 0 2.34E-01 4.16E-03 9.72E-04 +4 1 2.68E-01 9.80E-02 2.63E-02 +4 2 2.95E-01 2.97E-01 8.77E-02 +4 3 2.78E-01 7.27E-03 2.02E-03 +4 4 3.46E-01 1.51E-01 5.21E-02 +4 5 3.79E-01 5.14E-02 1.95E-02 +4 6 3.25E-01 2.16E-03 7.02E-04 +4 7 3.92E-01 5.47E-02 2.15E-02 +4 8 4.11E-01 9.36E-02 3.85E-02 +4 9 4.25E-01 8.95E-02 3.80E-02 +4 10 4.36E-01 6.49E-02 2.83E-02 +4 11 4.45E-01 4.02E-02 1.79E-02 +4 12 4.53E-01 2.26E-02 1.02E-02 +5 0 1.87E-01 2.80E-04 5.23E-05 +5 1 2.28E-01 1.65E-02 3.77E-03 +5 2 2.62E-01 1.70E-01 4.45E-02 +5 3 2.87E-01 2.42E-01 6.97E-02 +5 4 3.61E-01 1.06E-02 3.81E-03 +5 5 3.36E-01 9.51E-02 3.19E-02 +5 6 3.68E-01 9.48E-02 3.49E-02 +5 7 4.14E-01 8.89E-03 3.68E-03 +5 8 3.74E-01 1.38E-02 5.15E-03 +5 9 4.03E-01 5.89E-02 2.38E-02 +5 10 4.19E-01 8.07E-02 3.38E-02 +5 11 4.31E-01 7.35E-02 3.17E-02 +5 12 4.41E-01 5.40E-02 2.38E-02 +5 13 4.49E-01 3.49E-02 1.57E-02 +6 0 1.35E-01 1.01E-05 1.36E-06 +6 1 1.81E-01 1.44E-03 2.62E-04 +6 2 2.22E-01 3.92E-02 8.72E-03 +6 3 2.56E-01 2.30E-01 5.89E-02 +6 4 2.78E-01 1.56E-01 4.33E-02 +6 5 3.29E-01 5.80E-02 1.91E-02 +6 6 3.20E-01 3.53E-02 1.13E-02 +6 7 3.59E-01 1.04E-01 3.75E-02 +6 8 3.90E-01 3.98E-02 1.55E-02 +6 10 3.91E-01 2.43E-02 9.52E-03 +6 11 4.12E-01 5.77E-02 2.38E-02 +6 12 4.25E-01 6.93E-02 2.95E-02 +6 13 4.36E-01 6.15E-02 2.68E-02 +6 14 4.44E-01 4.60E-02 2.05E-02 +6 15 4.52E-01 3.09E-02 1.40E-02 +7 1 1.29E-01 6.38E-05 8.21E-06 +7 2 1.76E-01 4.32E-03 7.61E-04 +7 3 2.16E-01 7.19E-02 1.56E-02 +7 4 2.49E-01 2.66E-01 6.62E-02 +7 5 2.65E-01 7.43E-02 1.97E-02 +7 6 3.16E-01 1.06E-01 3.34E-02 +7 7 2.61E-01 3.04E-03 7.94E-04 +7 8 3.49E-01 8.13E-02 2.84E-02 +7 9 3.78E-01 6.81E-02 2.58E-02 +7 10 4.15E-01 1.12E-02 4.64E-03 +7 11 3.57E-01 3.43E-03 1.23E-03 +7 12 4.02E-01 3.04E-02 1.22E-02 +7 13 4.19E-01 5.38E-02 2.25E-02 +7 14 4.31E-01 5.98E-02 2.57E-02 +7 15 4.40E-01 5.25E-02 2.31E-02 +7 16 4.47E-01 4.01E-02 1.80E-02 +8 2 1.23E-01 2.31E-04 2.83E-05 +8 3 1.70E-01 9.87E-03 1.68E-03 +8 4 2.10E-01 1.12E-01 2.36E-02 +8 5 2.42E-01 2.71E-01 6.56E-02 +8 6 2.39E-01 1.99E-02 4.77E-03 +8 7 3.06E-01 1.28E-01 3.92E-02 +8 8 3.93E-01 4.84E-03 1.90E-03 +8 9 3.37E-01 4.42E-02 1.49E-02 +8 10 3.69E-01 7.74E-02 2.85E-02 +8 11 3.96E-01 3.41E-02 1.35E-02 +8 12 4.78E-01 1.33E-03 6.34E-04 +8 13 3.84E-01 8.93E-03 3.43E-03 +8 14 4.10E-01 3.25E-02 1.33E-02 +8 15 4.24E-01 4.88E-02 2.07E-02 +8 16 4.34E-01 5.19E-02 2.26E-02 +8 17 4.43E-01 4.57E-02 2.02E-02 +8 18 4.50E-01 3.57E-02 1.61E-02 +9 3 1.17E-01 6.27E-04 7.34E-05 +9 4 1.64E-01 1.90E-02 3.12E-03 +9 5 2.04E-01 1.56E-01 3.18E-02 +9 6 2.34E-01 2.49E-01 5.82E-02 +9 7 8.98E-03 1.66E-04 1.49E-06 +9 8 2.96E-01 1.20E-01 3.55E-02 +9 9 3.46E-01 2.97E-02 1.03E-02 +9 10 3.13E-01 1.30E-02 4.07E-03 +9 11 3.59E-01 6.53E-02 2.34E-02 +9 12 3.85E-01 5.36E-02 2.06E-02 +9 13 4.14E-01 1.39E-02 5.78E-03 +9 14 2.00E-01 1.18E-04 2.36E-05 +9 15 3.97E-01 1.31E-02 5.18E-03 +9 16 4.16E-01 3.21E-02 1.34E-02 +9 17 4.29E-01 4.38E-02 1.88E-02 +9 18 4.38E-01 4.55E-02 1.99E-02 +9 19 4.45E-01 4.03E-02 1.79E-02 +9 20 4.52E-01 3.22E-02 1.46E-02 +10 3 5.36E-02 1.71E-05 9.16E-07 +10 4 1.12E-01 1.42E-03 1.59E-04 +10 5 1.59E-01 3.24E-02 5.13E-03 +10 6 1.97E-01 1.98E-01 3.91E-02 +10 7 2.25E-01 2.05E-01 4.62E-02 +10 8 3.23E-01 1.06E-02 3.41E-03 +10 9 2.85E-01 8.89E-02 2.54E-02 +10 10 3.30E-01 5.98E-02 1.98E-02 +10 11 7.87E-02 1.42E-04 1.12E-05 +10 12 3.46E-01 4.06E-02 1.41E-02 +10 13 3.75E-01 5.96E-02 2.23E-02 +10 14 3.98E-01 3.17E-02 1.26E-02 +10 15 4.38E-01 4.49E-03 1.97E-03 +10 16 3.55E-01 1.70E-03 6.03E-04 +10 17 4.05E-01 1.52E-02 6.17E-03 +10 18 4.21E-01 3.04E-02 1.28E-02 +10 19 4.32E-01 3.90E-02 1.68E-02 +10 20 4.40E-01 4.01E-02 1.76E-02 +10 21 4.47E-01 3.59E-02 1.61E-02 +11 4 4.92E-02 4.42E-05 2.18E-06 +11 5 1.06E-01 2.84E-03 3.01E-04 +11 6 1.53E-01 5.05E-02 7.70E-03 +11 7 1.91E-01 2.34E-01 4.47E-02 +11 8 2.15E-01 1.50E-01 3.23E-02 +11 9 2.86E-01 3.97E-02 1.14E-02 +11 10 2.71E-01 5.06E-02 1.37E-02 +11 11 3.18E-01 8.01E-02 2.55E-02 +11 12 3.86E-01 6.97E-03 2.69E-03 +11 13 3.27E-01 1.59E-02 5.20E-03 +11 14 3.64E-01 5.06E-02 1.84E-02 +11 15 3.87E-01 4.46E-02 1.73E-02 +11 16 4.11E-01 1.71E-02 7.04E-03 +11 17 4.87E-01 9.45E-04 4.60E-04 +11 18 3.80E-01 3.51E-03 1.33E-03 +11 19 4.11E-01 1.58E-02 6.49E-03 +11 20 4.24E-01 2.78E-02 1.18E-02 +11 21 4.34E-01 3.44E-02 1.49E-02 +12 5 4.50E-02 1.00E-04 4.50E-06 +12 6 1.00E-01 5.16E-03 5.19E-04 +12 7 1.47E-01 7.33E-02 1.07E-02 +12 8 1.84E-01 2.60E-01 4.78E-02 +12 9 2.03E-01 9.45E-02 1.92E-02 +12 10 2.69E-01 7.40E-02 1.99E-02 +12 11 2.48E-01 1.85E-02 4.57E-03 +12 12 3.08E-01 8.28E-02 2.55E-02 +12 13 3.51E-01 2.62E-02 9.22E-03 +12 14 2.58E-01 1.67E-03 4.31E-04 +12 15 3.51E-01 3.21E-02 1.13E-02 +12 16 3.77E-01 4.66E-02 1.75E-02 +12 17 3.98E-01 3.04E-02 1.21E-02 +12 18 4.23E-01 8.81E-03 3.73E-03 +12 19 7.97E-01 4.50E-05 3.59E-05 +12 20 3.92E-01 4.64E-03 1.82E-03 +12 21 4.14E-01 1.51E-02 6.25E-03 +13 6 4.07E-02 2.05E-04 8.33E-06 +13 7 9.50E-02 8.70E-03 8.27E-04 +13 8 1.40E-01 1.00E-01 1.41E-02 +13 9 1.77E-01 2.73E-01 4.81E-02 +13 10 1.86E-01 4.74E-02 8.82E-03 +13 11 2.57E-01 1.02E-01 2.61E-02 +13 12 1.59E-01 1.67E-03 2.65E-04 +13 13 2.96E-01 6.87E-02 2.03E-02 +13 14 3.35E-01 4.70E-02 1.58E-02 +13 15 4.42E-01 1.90E-03 8.39E-04 +13 16 3.31E-01 1.31E-02 4.33E-03 +13 17 3.65E-01 3.75E-02 1.37E-02 +13 18 3.87E-01 3.75E-02 1.45E-02 +13 19 4.06E-01 2.01E-02 8.14E-03 +13 20 4.35E-01 4.54E-03 1.97E-03 +14 7 3.66E-02 3.87E-04 1.42E-05 +14 8 8.95E-02 1.38E-02 1.24E-03 +14 9 1.34E-01 1.31E-01 1.76E-02 +14 10 1.69E-01 2.71E-01 4.57E-02 +14 11 1.54E-01 1.53E-02 2.35E-03 +14 12 2.46E-01 1.15E-01 2.82E-02 +14 13 3.92E-01 2.63E-03 1.03E-03 +14 14 2.82E-01 4.48E-02 1.26E-02 +14 15 3.23E-01 5.96E-02 1.93E-02 +14 16 3.69E-01 1.39E-02 5.10E-03 +14 17 2.64E-01 1.60E-03 4.21E-04 +14 18 3.50E-01 2.22E-02 7.79E-03 +14 19 3.75E-01 3.54E-02 1.33E-02 +14 20 3.94E-01 2.86E-02 1.13E-02 +14 21 4.12E-01 1.35E-02 5.57E-03 +15 8 3.27E-02 6.86E-04 2.24E-05 +15 9 8.41E-02 2.09E-02 1.76E-03 +15 10 1.28E-01 1.64E-01 2.09E-02 +15 11 1.61E-01 2.54E-01 4.09E-02 +15 12 2.55E-02 8.64E-04 2.20E-05 +15 13 2.35E-01 1.11E-01 2.61E-02 +15 14 3.06E-01 1.77E-02 5.42E-03 +15 15 2.62E-01 2.05E-02 5.37E-03 +15 16 3.11E-01 5.93E-02 1.84E-02 +15 17 3.47E-01 3.02E-02 1.05E-02 +15 18 4.68E-01 1.22E-03 5.72E-04 +15 19 3.25E-01 7.92E-03 2.57E-03 +15 20 3.62E-01 2.55E-02 9.21E-03 +15 21 3.82E-01 3.04E-02 1.16E-02 +16 9 2.90E-02 1.15E-03 3.34E-05 +16 10 7.87E-02 3.02E-02 2.38E-03 +16 11 1.21E-01 1.97E-01 2.38E-02 +16 12 1.52E-01 2.26E-01 3.43E-02 +16 13 3.48E-01 3.60E-03 1.25E-03 +16 14 2.23E-01 9.29E-02 2.07E-02 +16 15 2.81E-01 3.94E-02 1.11E-02 +16 16 2.13E-01 4.23E-03 9.04E-04 +16 17 2.98E-01 4.71E-02 1.40E-02 +16 18 3.32E-01 4.30E-02 1.43E-02 +16 19 3.76E-01 1.03E-02 3.88E-03 +16 20 2.02E-01 4.47E-04 9.02E-05 +16 21 3.43E-01 1.27E-02 4.35E-03 +17 10 2.55E-02 1.84E-03 4.71E-05 +17 11 7.34E-02 4.21E-02 3.09E-03 +17 12 1.15E-01 2.28E-01 2.62E-02 +17 13 1.43E-01 1.88E-01 2.69E-02 +17 14 2.47E-01 1.98E-02 4.90E-03 +17 15 2.09E-01 6.61E-02 1.38E-02 +17 16 2.65E-01 5.94E-02 1.58E-02 +17 17 7.40E-01 2.21E-04 1.64E-04 +17 18 2.81E-01 2.87E-02 8.07E-03 +17 19 3.19E-01 4.64E-02 1.48E-02 +17 20 3.52E-01 2.33E-02 8.20E-03 +17 21 4.31E-01 2.10E-03 9.07E-04 +18 11 2.22E-02 2.83E-03 6.30E-05 +18 12 6.81E-02 5.66E-02 3.86E-03 +18 13 1.08E-01 2.56E-01 2.77E-02 +18 14 1.32E-01 1.46E-01 1.93E-02 +18 15 2.18E-01 4.38E-02 9.55E-03 +18 16 1.90E-01 3.80E-02 7.23E-03 +18 17 2.52E-01 7.09E-02 1.79E-02 +18 18 3.30E-01 7.93E-03 2.62E-03 +18 19 2.55E-01 1.13E-02 2.89E-03 +18 20 3.05E-01 3.96E-02 1.21E-02 +18 21 3.35E-01 3.35E-02 1.12E-02 +19 11 1.33E-02 3.90E-05 5.20E-07 +19 12 1.91E-02 4.19E-03 8.00E-05 +19 13 6.28E-02 7.40E-02 4.65E-03 +19 14 1.01E-01 2.79E-01 2.83E-02 +19 15 1.20E-01 1.03E-01 1.24E-02 +19 16 2.00E-01 6.93E-02 1.39E-02 +19 17 1.62E-01 1.52E-02 2.45E-03 +19 18 2.38E-01 7.08E-02 1.69E-02 +19 19 2.93E-01 2.28E-02 6.68E-03 +19 20 1.68E-01 1.28E-03 2.15E-04 +19 21 2.88E-01 2.59E-02 7.45E-03 +20 12 2.08E-02 5.59E-05 1.16E-06 +20 13 1.61E-02 5.99E-03 9.62E-05 +20 14 5.76E-02 9.41E-02 5.43E-03 +20 15 9.46E-02 2.96E-01 2.80E-02 +20 16 1.06E-01 6.51E-02 6.88E-03 +20 17 1.86E-01 9.05E-02 1.68E-02 +20 18 8.23E-02 2.27E-03 1.87E-04 +20 19 2.24E-01 5.98E-02 1.34E-02 +20 20 2.73E-01 3.84E-02 1.05E-02 +20 21 4.33E-01 1.24E-03 5.37E-04 +21 13 3.23E-02 7.48E-05 2.42E-06 +21 14 1.32E-02 8.27E-03 1.09E-04 +21 15 5.25E-02 1.17E-01 6.13E-03 +21 16 8.77E-02 3.05E-01 2.67E-02 +21 17 8.59E-02 3.44E-02 2.96E-03 +21 18 1.73E-01 1.03E-01 1.79E-02 +21 19 5.64E-01 7.03E-04 3.97E-04 +21 20 2.08E-01 4.19E-02 8.71E-03 +21 21 2.56E-01 4.85E-02 1.24E-02 +[transition-N22p] +83 0 0 0 5 +c from phd thesis of laux +c vu vl sumre2/fcf FCF SRe2 +0 0 3.36E+00 4.52E-01 1.52E+00 +0 1 3.68E+00 3.28E-01 1.21E+00 +0 2 3.93E+00 1.47E-01 5.76E-01 +0 3 4.13E+00 5.20E-02 2.15E-01 +0 4 4.32E+00 1.61E-02 6.95E-02 +0 5 4.48E+00 4.57E-03 2.05E-02 +0 6 4.63E+00 1.23E-03 5.67E-03 +0 7 4.75E+00 3.17E-04 1.51E-03 +0 8 4.84E+00 8.10E-05 3.92E-04 +0 9 4.90E+00 2.08E-05 1.02E-04 +0 10 4.94E+00 5.50E-06 2.72E-05 +0 11 4.98E+00 1.50E-06 7.46E-06 +1 0 2.99E+00 3.94E-01 1.18E+00 +1 1 2.92E+00 2.18E-02 6.38E-02 +1 2 3.59E+00 2.04E-01 7.31E-01 +1 3 3.87E+00 1.98E-01 7.66E-01 +1 4 4.08E+00 1.10E-01 4.49E-01 +1 5 4.27E+00 4.68E-02 2.00E-01 +1 6 4.43E+00 1.71E-02 7.57E-02 +1 7 4.58E+00 5.64E-03 2.58E-02 +1 8 4.70E+00 1.75E-03 8.21E-03 +1 9 4.81E+00 5.20E-04 2.50E-03 +1 10 4.88E+00 1.52E-04 7.43E-04 +1 11 4.94E+00 4.44E-05 2.19E-04 +1 12 4.98E+00 1.31E-05 6.50E-05 +1 13 5.00E+00 3.87E-06 1.93E-05 +1 14 5.06E+00 1.13E-06 5.70E-06 +2 0 2.54E+00 1.33E-01 3.37E-01 +2 1 2.84E+00 3.42E-01 9.71E-01 +2 2 3.83E+00 2.37E-02 9.08E-02 +2 3 3.45E+00 6.41E-02 2.21E-01 +2 4 3.80E+00 1.61E-01 6.11E-01 +2 5 4.03E+00 1.39E-01 5.59E-01 +2 6 4.22E+00 7.91E-02 3.33E-01 +2 7 4.38E+00 3.61E-02 1.58E-01 +2 8 4.53E+00 1.44E-02 6.52E-02 +2 9 4.66E+00 5.24E-03 2.44E-02 +2 10 4.77E+00 1.79E-03 8.54E-03 +2 11 4.85E+00 5.90E-04 2.86E-03 +2 12 4.92E+00 1.90E-04 9.37E-04 +2 13 4.98E+00 6.05E-05 3.02E-04 +2 14 5.03E+00 1.90E-05 9.56E-05 +2 15 5.06E+00 5.84E-06 2.96E-05 +2 16 5.10E+00 1.70E-06 8.66E-06 +3 0 1.90E+00 2.02E-02 3.82E-02 +3 1 2.39E+00 2.53E-01 6.04E-01 +3 2 2.62E+00 2.11E-01 5.51E-01 +3 3 3.54E+00 8.86E-02 3.14E-01 +3 4 2.96E+00 4.98E-03 1.48E-02 +3 5 3.72E+00 9.39E-02 3.49E-01 +3 6 3.97E+00 1.31E-01 5.20E-01 +3 7 4.17E+00 9.88E-02 4.12E-01 +3 8 4.34E+00 5.54E-02 2.40E-01 +3 9 4.48E+00 2.62E-02 1.17E-01 +3 10 4.61E+00 1.10E-02 5.09E-02 +3 11 4.73E+00 4.28E-03 2.02E-02 +3 12 4.83E+00 1.57E-03 7.58E-03 +3 13 4.90E+00 5.56E-04 2.72E-03 +3 14 4.95E+00 1.92E-04 9.52E-04 +3 15 5.02E+00 6.43E-05 3.23E-04 +3 16 5.11E+00 2.05E-05 1.05E-04 +3 17 5.19E+00 6.14E-06 3.18E-05 +3 18 5.23E+00 1.64E-06 8.55E-06 +4 0 7.76E-01 9.58E-04 7.43E-04 +4 1 1.70E+00 5.37E-02 9.12E-02 +4 2 2.21E+00 3.30E-01 7.30E-01 +4 3 2.27E+00 1.20E-01 2.71E-01 +4 4 3.50E+00 1.14E-01 3.99E-01 +4 5 4.25E+00 3.65E-03 1.55E-02 +4 6 3.61E+00 4.05E-02 1.46E-01 +4 7 3.92E+00 1.01E-01 3.95E-01 +4 8 4.12E+00 1.01E-01 4.15E-01 +4 9 4.30E+00 6.80E-02 2.93E-01 +4 10 4.45E+00 3.73E-02 1.66E-01 +4 11 4.57E+00 1.79E-02 8.18E-02 +4 12 4.69E+00 7.80E-03 3.66E-02 +4 13 4.80E+00 3.15E-03 1.51E-02 +4 14 4.90E+00 1.20E-03 5.90E-03 +4 15 4.95E+00 4.47E-04 2.21E-03 +4 16 4.98E+00 1.61E-04 8.03E-04 +4 17 5.05E+00 5.48E-05 2.77E-04 +4 18 5.22E+00 1.67E-05 8.70E-05 +4 19 5.48E+00 4.28E-06 2.35E-05 +[transition-N2bh2] +2186 0 0 0 5 +c data calculated with LEVEL_8.0 +c using Potentialenergyfunctions retrieved via RKR1 2.0 +c with Spectroscopic 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4.150478E-05 1.175346E-05 + 46 42 3.006965E-01 1.171683E-04 3.523210E-05 + 46 43 3.572196E-01 9.279030E-06 3.314651E-06 + 46 44 2.578940E-01 5.568025E-05 1.435960E-05 + 46 45 2.737427E-01 1.102187E-04 3.017157E-05 + 46 46 3.022939E-01 2.224669E-05 6.725040E-06 +[transition-N2bh] +1175 0 0 0 5 +c data calculated with LEVEL_8.0 +c using Potentialenergyfunctions retrieved via RKR1 2.0 +c with Spectroscopic constants from +c Spelsberg & Meyer j.chem.phys.,vol.115,no.14,(2001) +c documented in ESA report Aerothermochemistry +c +c vu vl sumre2/fcf FCF SRe2 + 0 0 3.798247E-01 4.919739E-03 1.868638E-03 + 0 1 3.575159E-01 2.147492E-02 7.677626E-03 + 0 2 3.329428E-01 4.858369E-02 1.617559E-02 + 0 3 3.081848E-01 8.004525E-02 2.466873E-02 + 0 4 2.842363E-01 1.087663E-01 3.091533E-02 + 0 5 2.609191E-01 1.274059E-01 3.324262E-02 + 0 6 2.384704E-01 1.321309E-01 3.150931E-02 + 0 7 2.175640E-01 1.239857E-01 2.697484E-02 + 0 8 1.983617E-01 1.063891E-01 2.110352E-02 + 0 9 1.808612E-01 8.400080E-02 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1.929678E-03 2.095577E-04 + 24 42 1.042123E-01 1.199175E-02 1.249688E-03 + 24 43 1.211500E-01 8.294671E-04 1.004899E-04 + 24 44 1.135880E-01 2.007430E-02 2.280199E-03 + 24 45 5.091536E-02 5.387266E-07 2.742946E-08 + 24 46 1.245680E-01 3.287389E-02 4.095035E-03 +[transition-N2cy] +561 0 0 0 5 +c data calculated with LEVEL_8.0 +c using Potentialenergyfunctions retrieved via RKR1 2.0 +c with Spectroscopic constants from +c Spelsberg & Meyer j.chem.phys.,vol.115,no.14,(2001) +c documented in ESA report Aerothermochemistry +c +c vu vl sumre2/fcf FCF SRe2 + 0 0 3.496679E-01 8.556876E-01 2.992065E-01 + 0 1 4.259714E-01 1.360643E-01 5.795952E-02 + 0 2 6.406851E-01 8.007880E-03 5.130530E-03 + 0 3 7.633972E-01 2.361087E-04 1.802447E-04 + 0 4 1.820726E-01 4.012089E-06 7.304915E-07 + 0 5 1.499126E+01 3.458856E-08 5.185262E-07 + 0 6 3.333497E+01 1.585081E-10 5.283862E-09 + 0 7 5.946121E+03 9.985600E-12 5.937558E-08 + 0 8 8.801121E+03 3.534400E-12 3.110668E-08 + 0 9 2.806304E+01 8.065600E-12 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a/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/analyze.ini b/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/analyze.ini new file mode 100644 index 000000000..1849c7c78 --- /dev/null +++ b/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/analyze.ini @@ -0,0 +1,12 @@ +! hdf5 diff +h5diff_file = 70degCone2D_Set1_RadiationSurfState.h5 +h5diff_reference_file = 70degCone2D_Set1_reference_RadiationSurfState.h5 +h5diff_data_set = SurfaceData +h5diff_tolerance_value = 15E-2 +h5diff_tolerance_type = relative +h5diff_max_differences = 5 + +! Reshape SurfaceData by removing the last dimension (iBC which is not present in the ref file) +h5diff_reshape = T +h5diff_reshape_dim = 3 +h5diff_reshape_value = 2 diff --git a/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/command_line.ini b/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/command_line.ini new file mode 100644 index 000000000..757f4f75e --- /dev/null +++ b/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/command_line.ini @@ -0,0 +1 @@ +MPI=6 diff --git a/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/externals.ini b/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/externals.ini new file mode 100644 index 000000000..5ad6aeb28 --- /dev/null +++ b/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/externals.ini @@ -0,0 +1,9 @@ +! --- Externals Tool Reggie +MPI = 1, 1 ! Single execution +externalbinary = ./bin/piclas2vtk, ./bin/piclas2vtk ! Relative binary path in build directory +externaldirectory = piclas2vtk.ini, piclas2vtk.ini ! Directory name, where the files are located for the external tool reggie +externalruntime = post, post ! Run after piclas is completed (post: after, pre: before) +cmd_suffix = 70degCone2D_Set1_RadiationState.h5, 70degCone2D_Set1_RadiationSurfState.h5 ! Suffix for the binary execution +nocrosscombination:MPI,externalbinary,externaldirectory,externalruntime,cmd_suffix + + diff --git a/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/parameter.ini b/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/parameter.ini new file mode 100644 index 000000000..03416414d --- /dev/null +++ b/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/parameter.ini @@ -0,0 +1,148 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 0 + +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 ! Polynomial degree +NAnalyze = 1 ! Number of analyze points + +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = mesh_70degCone2D_Set1_noWake_mesh.h5 +useCurveds = F +TrackingMethod = triatracking +WeightDistributionMethod = 1 +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = 70degCone2D_Set1 +Logging = F +printRandomSeeds = F +IterDisplayStep = 100 +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +tend = 2.0E-3 ! End time +Analyze_dt = 4.0E-3 ! Timestep of analyze outputs +CFLscale = 0.2 ! Scaling of theoretical CFL number +PartWeightLoadBalance = T +DoInitialAutoRestart = T +InitialAutoRestart-PartWeightLoadBalance = T +LoadBalanceMaxSteps = 2 +CalcSurfaceImpact = T +UseH5IOLoadBalance = T +! =============================================================================== ! +! BOUNDARIES +! =============================================================================== ! +Part-nBounds = 5 +Part-Boundary1-SourceName = IN +Part-Boundary1-Condition = open +Part-Boundary2-SourceName = OUT +Part-Boundary2-Condition = open +Part-Boundary3-SourceName = WALL +Part-Boundary3-Condition = reflective +Part-Boundary3-PhotonSpecularReflection = false +Part-Boundary3-PhotonEnACC = 0.5 +Part-Boundary3-WallTemp = 300. +Part-Boundary3-TransACC = 1. +Part-Boundary3-MomentumACC = 1. +Part-Boundary3-VibACC = 1. +Part-Boundary3-RotACC = 1. +Part-Boundary4-SourceName = SYMAXIS +Part-Boundary4-Condition = symmetric_axis +Part-Boundary5-SourceName = ROTSYM +Part-Boundary5-Condition = symmetric +Part-FIBGMdeltas = (/0.001,0.001,0.01/) +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-maxParticleNumber = 1 +Part-nSpecies = 2 +! =============================================================================== ! +! Species1 - N +! =============================================================================== ! +Part-Species1-MassIC = 2.32600E-26 ! N Molecular Mass +Part-Species1-MacroParticleFactor = 2.5E10 + +Part-Species1-SpeciesName = N +Part-Species1-InteractionID = 1 +Part-Species1-Tref = 273 ! K +Part-Species1-dref = 3.0E-10 ! m +Part-Species1-omega = 0.24 + +Part-Species1-DoRadiation = T +Part-Species1-RadiationIonizationEn = 117345 ! Ionization Energy, cm-1 +Part-Species1-RadiationMass_u = 14.0067 ! Mass, u +Part-Species1-RadiationRadius_A = 0.7 ! Radius, A +Part-Species1-Starkex = 0.33 ! Stark Index +Part-Species1-NuclCharge = 1 ! Charge (1:neutral particles, 2:ions) +Radiation-Species1-SpectraFileName = Ni_NIST.dat +! =============================================================================== ! +! Species2 - N2 +! =============================================================================== ! +Part-Species2-MacroParticleFactor = 2.5E10 +Part-Species2-MassIC = 4.65200E-26 ! N2 Molecular Mass + +Part-Species2-SpeciesName = N2 +Part-Species2-InteractionID = 2 +Part-Species2-Tref = 273 +Part-Species2-dref = 4.07E-10 +Part-Species2-omega = 0.24 +Part-Species2-CharaTempVib = 3393.3 +Part-Species2-Ediss_eV = 9.759 +Part-Species2-CharaTempRot = 2.87 + +Part-Species2-DoRadiation = T +Part-Species2-RadiationIonizationEn = 125668.22 ! Ionization Energy, cm-1 +Radiation-Species2-SpectraFileName = N2i.dat +! =============================================================================== ! +! DSMC +! =============================================================================== ! +UseDSMC = true +Particles-DSMCReservoirSim = true +Particles-DSMC-CollisMode = 2 !(1:elast coll, 2: elast + rela, 3:chem) +Part-NumberOfRandomSeeds = 2 +Particles-RandomSeed1 = 1 +Particles-RandomSeed2 = 2 +Particles-DSMC-CalcQualityFactors = T +Particles-ManualTimeStep = 5E-2 +Particles-HaloEpsVelo=1E20 +! =============================================================================== ! +! Radiation +! =============================================================================== ! +Radiation-RadType = 1 ! 1:particle radiation, 2:black body radiation, 3:rad solver +Radiation-bb-atoms = t ! atomic line radiation (t,f) +Radiation-bb-molecules = t ! molecular band radiation (t,f) +Radiation-bf = f ! bound-free radiation (t,f) +Radiation-ff = f ! free-free radiation (t,f) +Radiation-MinWaveLen = 300 ! minimum wavelength, nm +Radiation-MaxWaveLen = 900 ! maximum Wavelength, nm +Radiation-WaveLenDiscr = 60000 ! number of discretization points +Radiation-WaveLenReductionFactor = 1 !Spectral binning factor for radiative transfer + +Radiation-MacroRadInput= t +Radiation-MacroInput-Filename=70degCone2D_Set1_ConeHot_DSMCState_000.00020000000000000.h5 +Radiation-UseElectronicExcitation = t +! =============================================================================== ! +! Radiative Transfer +! =============================================================================== ! +Radiation-NumPhotonsPerCell = 2000 +Radiation-AbsorptionModel = 1 ! 1:analytical 2:MC +Radiation-DirectionModel = 2 ! 1:random 2:spiral(random or center) +Radiation-PhotonPosModel = 2 ! 1:random 2:Halton +Radiation-AdaptivePhotonNumEmission = T ! true:photons have same energy, false:PhotonNum per cell is equal +Radiation-PhotonWaveLengthModel = 1 ! Absorption models: 1:Acceptance Rejection 2:Bisection +! =============================================================================== ! +! 2D/Axisymmetric Simulation +! =============================================================================== ! +Particles-Symmetry2D = T +Particles-Symmetry2DAxisymmetric = T +Particles-RadialWeighting = T +Particles-RadialWeighting-PartScaleFactor = 10000 +Particles-RadialWeighting-CloneMode = 2 +Particles-RadialWeighting-CloneDelay = 6 +Particles-RadialWeighting-CellLocalWeighting = F diff --git a/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/piclas2vtk.ini b/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/piclas2vtk.ini new file mode 100644 index 000000000..26b9fd923 --- /dev/null +++ b/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/piclas2vtk.ini @@ -0,0 +1 @@ +NVisu = 1 \ No newline at end of file diff --git a/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/readme.md b/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/readme.md new file mode 100644 index 000000000..21c4a4ec5 --- /dev/null +++ b/regressioncheck/WEK_Radiation/Flow_N2-N_70degConeHot/readme.md @@ -0,0 +1,5 @@ +# Radiation - Hypersonic flow around a 70° Cone (Axisymmetric) - Radiation pipeline +* Simulation of a the radiation of a hypersonic N2-N flow around a 70° blunted cone +* Read-in of a DSMC-State file to calculate the radiation +* Radiation of N2 and N (bound-bound transitions) +* Comparison of the radiative heat flux with a reference surface state file diff --git a/regressioncheck/WEK_Radiation/builds.ini b/regressioncheck/WEK_Radiation/builds.ini new file mode 100644 index 000000000..4b565029a --- /dev/null +++ b/regressioncheck/WEK_Radiation/builds.ini @@ -0,0 +1,17 @@ +! relative binary path in build directory +binary=./bin/piclas + +! fixed compiler flags +CMAKE_BUILD_TYPE = RELEASE +LIBS_BUILD_HDF5 = OFF +PICLAS_POLYNOMIAL_DEGREE = N +PICLAS_EQNSYSNAME = maxwell +PICLAS_TIMEDISCMETHOD = Radiation +LIBS_USE_MPI = ON +PICLAS_NODETYPE = GAUSS +PICLAS_INTKIND8 = ON,OFF + +!PICLAS_MEASURE_MPI_WAIT = ON + +! exclude combinations +!EXCLUDE:PICLAS_EQNSYSNAME=poisson,PICLAS_TIMEDISCMETHOD=DSMC diff --git a/regressioncheck/WEK_Reservoir/MCC_N2_XSec_Elec/analyze.ini b/regressioncheck/WEK_Reservoir/MCC_N2_XSec_Elec/analyze.ini index e631023bc..0829259b4 100644 --- a/regressioncheck/WEK_Reservoir/MCC_N2_XSec_Elec/analyze.ini +++ b/regressioncheck/WEK_Reservoir/MCC_N2_XSec_Elec/analyze.ini @@ -1,4 +1,4 @@ compare_data_file_name = PartAnalyze.csv compare_data_file_reference = Database_Velec_2651843_ref.csv,Database_Velec_2982275_ref.csv,Database_Velec_3232654_ref.csv,Database_Velec_4032796_ref.csv,Database_Velec_5926739_ref.csv,Database_Velec_8381675_ref.csv,Database_Velec_11853478_ref.csv,Database_Velec_2651843_ref.csv,Database_Velec_2982275_ref.csv,Database_Velec_3232654_ref.csv,Database_Velec_4032796_ref.csv,Database_Velec_5926739_ref.csv,Database_Velec_8381675_ref.csv,Database_Velec_11853478_ref.csv -compare_data_file_tolerance = 0.30 +compare_data_file_tolerance = 0.40 compare_data_file_tolerance_type = relative diff --git a/regressioncheck/WEK_Reservoir/MCC_N2_XSec_Elec/cube_mesh.h5 b/regressioncheck/WEK_Reservoir/MCC_N2_XSec_Elec/cube_mesh.h5 old mode 100755 new mode 100644 diff --git a/regressioncheck/WEK_Reservoir/MCC_N2_XSec_Elec/readme.md b/regressioncheck/WEK_Reservoir/MCC_N2_XSec_Elec/readme.md old mode 100755 new mode 100644 diff --git a/regressioncheck/WEK_Reservoir/builds.ini b/regressioncheck/WEK_Reservoir/builds.ini index 3bd7c1fa7..ae811b804 100644 --- a/regressioncheck/WEK_Reservoir/builds.ini +++ b/regressioncheck/WEK_Reservoir/builds.ini @@ -6,7 +6,7 @@ CMAKE_BUILD_TYPE=RELEASE LIBS_BUILD_HDF5 =OFF PICLAS_POLYNOMIAL_DEGREE=N PICLAS_EQNSYSNAME=maxwell -PICLAS_TIMEDISCMETHOD=RESERVOIR +PICLAS_TIMEDISCMETHOD=DSMC LIBS_USE_MPI =ON PICLAS_NODETYPE=GAUSS diff --git a/regressioncheck/run_basic/poisson/parameter.ini b/regressioncheck/run_basic/poisson/parameter.ini index 5e8648cbe..c766acdd6 100644 --- a/regressioncheck/run_basic/poisson/parameter.ini +++ b/regressioncheck/run_basic/poisson/parameter.ini @@ -121,29 +121,9 @@ Part-PartLorentzType = 3 ! old ! =============================================================================== ! ! DSMC ! =============================================================================== ! -! UseDSMC=false -! Particles-DSMCReservoirSim=false -! Particles-NumberForDSMCOutputs=0 -! Part-TimeFracForSampling=0.0 -! Particles-DSMC-CollisMode=3 !(1:elast coll, 2: elast + rela, 3:chem) -! Part-NumberOfRandomSeeds =2 -! Particles-RandomSeed1= 1 -! Particles-RandomSeed2= 2 -! !ManualTimeStep=3.3E-13 -! -! Particles-HaloEpsVelo=300E6 -! epsCG=1e-6 ! 1.0E-6 -! maxIterCG=2000 !'500' -! ! MISC -! -! xyzPhysicalMinMax = (/-5.00E-01,5.00E-01,-5.00E-01,5.00E-01,-5.00E-01,5.00E-01,/) ! - - - UseDSMC=T ! yolo Particles-DSMC-ElectronicModel= 1 Particles-DSMCElectronicDatabase=DSMCSpecies_electronic_state_full_Data.h5 ! when supplied: doQK=true -Particles-DSMCReservoirSim=false Particles-NumberForDSMCOutputs=0 Part-TimeFracForSampling=0.0 Particles-DSMC-CollisMode=3 !(1:elast coll, 2: elast + rela, 3:chem) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 5a63bdd47..8c5a8b5d8 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -28,7 +28,6 @@ SET_PROPERTY(CACHE PICLAS_TIMEDISCMETHOD PROPERTY STRINGS Euler-Explicit RK4 RK14 DSMC - RESERVOIR FP-Flow BGK-Flow CN @@ -39,7 +38,8 @@ SET_PROPERTY(CACHE PICLAS_TIMEDISCMETHOD PROPERTY STRINGS Euler-Explicit ROS3 ROS4 ROS46 - ROS6) + ROS6 + Radiation) # ========================================================================= # Shared memory region splitting @@ -63,14 +63,14 @@ IF(PICLAS_SHARED_MEMORY STREQUAL "MPI_COMM_TYPE_SHARED") UNSET(PICLAS_SHARED_MEMORY_CORES CACHE) ADD_DEFINITIONS(-DCORE_SPLIT=0) MESSAGE(STATUS "Shared memory split type for subcommunicators set to node-level") -ELSEIF(PICLAS_SHARED_MEMORY STREQUAL "PICLAS_COMM_TYPE_NODE") - SET(PICLAS_SHARED_MEMORY_CORES "2" CACHE STRING "Number of cores per node when setting PICLAS_SHARED_MEMORY=PICLAS_COMM_TYPE_NODE. All cores must be on the same physical node!") - ADD_DEFINITIONS(-DCORE_SPLIT=${PICLAS_SHARED_MEMORY_CORES}) - MESSAGE(STATUS "Shared memory split type for subcommunicators set to sub-node-level with user-specific value [PICLAS_SHARED_MEMORY_CORES = ${PICLAS_SHARED_MEMORY_CORES}] cores per node") ELSEIF(PICLAS_SHARED_MEMORY STREQUAL "OMPI_COMM_TYPE_CORE") UNSET(PICLAS_SHARED_MEMORY_CORES CACHE) ADD_DEFINITIONS(-DCORE_SPLIT=1) MESSAGE(STATUS "Shared memory split type for subcommunicators set to core-level") +ELSEIF(PICLAS_SHARED_MEMORY STREQUAL "PICLAS_COMM_TYPE_NODE") + SET(PICLAS_SHARED_MEMORY_CORES "2" CACHE STRING "Number of cores per node when setting PICLAS_SHARED_MEMORY=PICLAS_COMM_TYPE_NODE. All cores must be on the same physical node!") + ADD_DEFINITIONS(-DCORE_SPLIT=${PICLAS_SHARED_MEMORY_CORES}) + MESSAGE(STATUS "Shared memory split type for subcommunicators set to sub-node-level with user-specific value [PICLAS_SHARED_MEMORY_CORES = ${PICLAS_SHARED_MEMORY_CORES}] cores per node") ENDIF() # ========================================================================= @@ -79,7 +79,7 @@ ENDIF() CMAKE_DEPENDENT_OPTION(PICLAS_LOADBALANCE "Use load balance time measurement" ON "LIBS_USE_MPI" OFF) OPTION(PICLAS_INTKIND8 "Enable particle numbers larger than 2147483647 (on most systems, huge(4-byte-integer)))" OFF) -IF (PICLAS_INTKIND8) +IF(PICLAS_INTKIND8) ADD_DEFINITIONS(-DINTKIND8) ENDIF() @@ -160,8 +160,6 @@ IF(PICLAS_PARTICLES) ELSE() IF(PICLAS_TIMEDISCMETHOD STREQUAL "DSMC") MESSAGE(SEND_ERROR "DSMC cannot be used without particles.") - ELSEIF(PICLAS_TIMEDISCMETHOD STREQUAL "RESERVOIR") - MESSAGE(SEND_ERROR "RESERVOIR cannot be used without particles.") ELSEIF(PICLAS_TIMEDISCMETHOD STREQUAL "BGK-Flow") MESSAGE(SEND_ERROR "BGK-Flow cannot be used without particles.") ELSEIF(PICLAS_TIMEDISCMETHOD STREQUAL "FP-Flow") @@ -240,9 +238,6 @@ ELSEIF(PICLAS_TIMEDISCMETHOD STREQUAL "RK14") ELSEIF(PICLAS_TIMEDISCMETHOD STREQUAL "DSMC") FILE(GLOB timediscF90 ${CMAKE_CURRENT_SOURCE_DIR}/src/timedisc/timedisc_TimeStep_DSMC.f90) ADD_DEFINITIONS(-DPP_TimeDiscMethod=4) -ELSEIF(PICLAS_TIMEDISCMETHOD STREQUAL "RESERVOIR") - FILE(GLOB timediscF90 ${CMAKE_CURRENT_SOURCE_DIR}/src/timedisc/timedisc_TimeStep_DSMC_Debug.f90) - ADD_DEFINITIONS(-DPP_TimeDiscMethod=42) ELSEIF(PICLAS_TIMEDISCMETHOD STREQUAL "CN") FILE(GLOB timediscF90 ${CMAKE_CURRENT_SOURCE_DIR}/src/timedisc/timedisc_TimeStepByImplicitRK.f90) ADD_DEFINITIONS(-DPP_TimeDiscMethod=120 -DIMPA) @@ -285,6 +280,9 @@ ELSEIF(PICLAS_TIMEDISCMETHOD STREQUAL "FP-Flow") ELSEIF(PICLAS_TIMEDISCMETHOD STREQUAL "BGK-Flow") FILE(GLOB timediscF90 ${CMAKE_CURRENT_SOURCE_DIR}/src/timedisc/timedisc_TimeStep_BGK.f90) ADD_DEFINITIONS(-DPP_TimeDiscMethod=400) +ELSEIF(PICLAS_TIMEDISCMETHOD STREQUAL "Radiation") + FILE(GLOB timediscF90 ${CMAKE_CURRENT_SOURCE_DIR}/src/timedisc/timedisc_TimeStep_Radiation.f90) + ADD_DEFINITIONS(-DPP_TimeDiscMethod=600) ELSE() MESSAGE(SEND_ERROR "Unknown time discretization method.") ENDIF() @@ -364,7 +362,7 @@ ENDIF() IF(BUILD_TYPE_LC MATCHES "sanitize" AND LIBS_USE_MPI) SET(ACTIVATE_UNIT_TEST OFF) # Check if unit tests were previously activated - IF(PICLAS_UNITTESTS) + IF(PICLAS_UNITTESTS AND LIBS_MPI_NAME MATCHES "OpenMPI") MESSAGE(WARNING "Unit tests automatically disabled (PICLAS_UNITTESTS=OFF) with\n CMAKE_BUILD_TYPE = ${CMAKE_BUILD_TYPE}\n LIBS_USE_MPI = ${LIBS_USE_MPI}\nas the tests will always fail due to memory errors returned from the MPI library.") SET(PICLAS_UNITTESTS OFF) ENDIF() @@ -491,7 +489,12 @@ ENDIF() #./src/piclaslib.f90) FILE(GLOB_RECURSE particlesF90 ./src/particles/*.f90 ./src/posti/superB/*.f90 - ./src/interpolation/eval_xyz.f90) + ./src/interpolation/eval_xyz.f90 + ./src/radiation/ray_tracing/*.f90 + ./src/radiation/radiative_transfer/radtrans_vars.f90 + ./src/radiation/radiative_transfer/tracking/*.f90 + ./src/radiation/radiation_solver/radiation_vars.f90) + FILE(GLOB noparticlesF90 ./src/particles/analyze/particle_analyze_vars.f90 ./src/particles/particle_mesh/particle_surfaces_vars.f90 ./src/particles/particle_mesh/particle_mesh_vars.f90 @@ -503,6 +506,8 @@ FILE(GLOB noparticlesF90 ./src/particles/analyze/particle_analyze_vars.f90 FILE(GLOB_RECURSE extraeF90 ./src/extrae/*.f90) +FILE(GLOB_RECURSE radiationF90 ./src/radiation/*.f90) + IF(PICLAS_EXTRAE) LIST(APPEND piclasF90 ${extraeF90}) ENDIF(PICLAS_EXTRAE) @@ -528,6 +533,9 @@ IF (PICLAS_PARTICLES) ELSE() LIST(APPEND piclasF90 ${noparticlesF90}) ENDIF(PICLAS_PARTICLES) +IF (PICLAS_TIMEDISCMETHOD STREQUAL "Radiation") + LIST(APPEND piclasF90 ${radiationF90}) +ENDIF() # define libs ADD_LIBRARY( libpiclasstaticF90 OBJECT ${piclasF90} ) @@ -557,6 +565,8 @@ SET_TARGET_PROPERTIES(libpiclasshared PROPERTIES OUTPUT_NAME "libpiclas") ADD_DEPENDENCIES(libpiclasshared libpiclasstatic userblocklib stacksizelib memusagelib ${INTERNALLIBS}) ADD_EXEC(piclas ./src/piclas.f90) ADD_DEPENDENCIES(piclas libpiclasstatic userblocklib stacksizelib memusagelib ${INTERNALLIBS}) +# Make sure that the script is executed even though cmake is not explicitly executed after the commit is changed in git +ADD_DEPENDENCIES(piclas UpdateGitCommitHash) # special compiler flags to avoid warnings for empty functions of testcase.f90 and overwrite of intrinsic abort in globals.f90 IF (CMAKE_Fortran_COMPILER_ID MATCHES "GNU") diff --git a/src/analyze/analyze.f90 b/src/analyze/analyze.f90 index c82d7d771..300a6c5a1 100644 --- a/src/analyze/analyze.f90 +++ b/src/analyze/analyze.f90 @@ -333,11 +333,11 @@ SUBROUTINE InitAnalyze() END DO ! iElem = 1, nElems #if USE_MPI IF(MPIroot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE , PPWCellMin , 1 , MPI_DOUBLE_PRECISION , MPI_MIN , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(MPI_IN_PLACE , PPWCellMax , 1 , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(MPI_IN_PLACE , PPWCellMin , 1 , MPI_DOUBLE_PRECISION , MPI_MIN , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(MPI_IN_PLACE , PPWCellMax , 1 , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) ELSE - CALL MPI_REDUCE(PPWCellMin , 0 , 1 , MPI_DOUBLE_PRECISION , MPI_MIN , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(PPWCellMax , 0 , 1 , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(PPWCellMin , 0 , 1 , MPI_DOUBLE_PRECISION , MPI_MIN , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(PPWCellMax , 0 , 1 , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) ! in this case the receive value is not relevant. END IF #endif /*USE_MPI*/ @@ -421,11 +421,11 @@ SUBROUTINE CalcError(time,L_2_Error,L_Inf_Error) END DO ! iElem=1,PP_nElems #if USE_MPI IF(MPIroot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE , L_2_Error , PP_nVar , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(MPI_IN_PLACE , L_Inf_Error , PP_nVar , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(MPI_IN_PLACE , L_2_Error , PP_nVar , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(MPI_IN_PLACE , L_Inf_Error , PP_nVar , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) ELSE - CALL MPI_REDUCE(L_2_Error , 0 , PP_nVar , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(L_Inf_Error , 0 , PP_nVar , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(L_2_Error , 0 , PP_nVar , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(L_Inf_Error , 0 , PP_nVar , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) ! in this case the receive value is not relevant. END IF #endif /*USE_MPI*/ @@ -497,11 +497,11 @@ SUBROUTINE CalcErrorPartSource(PartSource_nVar,L_2_PartSource,L_Inf_PartSource) END DO ! iElem=1,PP_nElems #if USE_MPI IF(MPIroot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE , L_2_PartSource , PartSource_nVar , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(MPI_IN_PLACE , L_Inf_PartSource , PartSource_nVar , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(MPI_IN_PLACE , L_2_PartSource , PartSource_nVar , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(MPI_IN_PLACE , L_Inf_PartSource , PartSource_nVar , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) ELSE - CALL MPI_REDUCE(L_2_PartSource , 0 , PartSource_nVar , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(L_Inf_PartSource , 0 , PartSource_nVar , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(L_2_PartSource , 0 , PartSource_nVar , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(L_Inf_PartSource , 0 , PartSource_nVar , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) ! in this case the receive value is not relevant. END IF #endif /*USE_MPI*/ @@ -577,7 +577,7 @@ SUBROUTINE CalcErrorStateFiles(nVar,N1,N2,U1,U2) ! Interpolate values of Error-Grid from GP's DO iElem=1,nElems - ! Interpolate the Jacobian to the analyze grid: be carefull we interpolate the inverse of the inverse of the jacobian ;-) + ! Interpolate the Jacobian to the analyze grid: be careful we interpolate the inverse of the inverse of the Jacobian ;-) J_N(1,0:N1,0:N1,0:N1)=1./sJ(:,:,:,iElem) CALL ChangeBasis3D(1,N1,NAnalyze,Vdm_GaussN_NAnalyze1,J_N(1:1,0:N1,0:N1,0:N1),J_NAnalyze(1:1,:,:,:)) @@ -602,13 +602,13 @@ SUBROUTINE CalcErrorStateFiles(nVar,N1,N2,U1,U2) END DO ! iElem=1,nElems #if USE_MPI IF(MPIroot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE , L_2_Error , nVar , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(MPI_IN_PLACE , volume , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(MPI_IN_PLACE , L_Inf_Error , nVar , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(MPI_IN_PLACE , L_2_Error , nVar , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(MPI_IN_PLACE , volume , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(MPI_IN_PLACE , L_Inf_Error , nVar , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) ELSE - CALL MPI_REDUCE(L_2_Error , L_2_Error2 , nVar , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(volume , volume2 , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(L_Inf_Error , L_Inf_Error2 , nVar , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(L_2_Error , L_2_Error2 , nVar , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(volume , volume2 , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(L_Inf_Error , L_Inf_Error2 , nVar , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) ! in this case the receive value is not relevant. END IF #endif /*USE_MPI*/ @@ -707,13 +707,13 @@ SUBROUTINE CalcErrorStateFileSigma(nVar,N1,U1) END DO ! iElem=1,nElems #if USE_MPI IF(MPIroot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE , L_2_Error , nVar , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(MPI_IN_PLACE , volume , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(MPI_IN_PLACE , L_Inf_Error , nVar , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(MPI_IN_PLACE , L_2_Error , nVar , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(MPI_IN_PLACE , volume , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(MPI_IN_PLACE , L_Inf_Error , nVar , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) ELSE - CALL MPI_REDUCE(L_2_Error , L_2_Error2 , nVar , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(volume , volume2 , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(L_Inf_Error , L_Inf_Error2 , nVar , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(L_2_Error , L_2_Error2 , nVar , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(volume , volume2 , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(L_Inf_Error , L_Inf_Error2 , nVar , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) ! in this case the receive value is not relevant. END IF #endif /*USE_MPI*/ @@ -825,6 +825,7 @@ SUBROUTINE FinalizeAnalyze() ! Finalizes variables necessary for analyse subroutines !=================================================================================================================================== ! MODULES +USE MOD_Globals #if PP_nVar>=6 USE MOD_Analyze_Vars ,ONLY: CalcPoyntingInt USE MOD_AnalyzeField ,ONLY: FinalizePoyntingInt @@ -844,6 +845,9 @@ SUBROUTINE FinalizeAnalyze() ! OUTPUT VARIABLES !---------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES +#if USE_HDG && USE_MPI +INTEGER :: iEDCBC +#endif /*USE_HDG && USE_MPI*/ !=================================================================================================================================== #if PP_nVar>=6 IF(CalcPoyntingInt) CALL FinalizePoyntingInt() @@ -856,6 +860,9 @@ SUBROUTINE FinalizeAnalyze() SDEALLOCATE(EDC%FieldBoundaries) SDEALLOCATE(EDC%BCIDToEDCBCID) #if USE_MPI + DO iEDCBC = 1, EDC%NBoundaries + IF(EDC%COMM(iEDCBC)%UNICATOR.NE.MPI_COMM_NULL) CALL MPI_COMM_FREE(EDC%COMM(iEDCBC)%UNICATOR,iERROR) + END DO SDEALLOCATE(EDC%COMM) #endif /*USE_MPI*/ END IF ! CalcElectricTimeDerivative @@ -1238,13 +1245,13 @@ SUBROUTINE PerformAnalyze(OutputTime,FirstOrLastIter,OutPutHDF5) IF(OutPutHDF5 .AND. MeasureTrackTime)THEN #if USE_MPI IF(MPIRoot) THEN - CALL MPI_REDUCE(MPI_IN_PLACE , nTracks , 1 , MPI_INTEGER , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE , tTracking , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE , tLocalization , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE , nTracks , 1 , MPI_INTEGER , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE , tTracking , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE , tLocalization , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) ELSE ! no Root - CALL MPI_REDUCE(nTracks , RECI , 1 , MPI_INTEGER , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) - CALL MPI_REDUCE(tTracking , RECR , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) - CALL MPI_REDUCE(tLocalization , RECR , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) + CALL MPI_REDUCE(nTracks , RECI , 1 , MPI_INTEGER , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) + CALL MPI_REDUCE(tTracking , RECR , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) + CALL MPI_REDUCE(tLocalization , RECR , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) END IF #endif /*USE_MPI*/ SWRITE(UNIT_StdOut,'(132("-"))') @@ -1276,9 +1283,9 @@ SUBROUTINE PerformAnalyze(OutputTime,FirstOrLastIter,OutPutHDF5) ! TotalSideBoundingBoxVolume=SUM(SideBoundingBoxVolume) !#if USE_MPI ! IF(MPIRoot) THEN -! CALL MPI_REDUCE(MPI_IN_PLACE, TotalSideBoundingBoxVolume , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) +! CALL MPI_REDUCE(MPI_IN_PLACE, TotalSideBoundingBoxVolume , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) ! ELSE ! no Root -! CALL MPI_REDUCE(TotalSideBoundingBoxVolume , 0 , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) +! CALL MPI_REDUCE(TotalSideBoundingBoxVolume , 0 , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) ! END IF !#endif /*USE_MPI*/ ! SWRITE(UNIT_stdOut,'(A35,E15.7)') ' Total Volume of SideBoundingBox: ' , TotalSideBoundingBoxVolume @@ -1408,13 +1415,13 @@ SUBROUTINE CodeAnalyzeOutput(TIME) ! MPI Communication #if USE_MPI IF(MPIRoot) THEN - CALL MPI_REDUCE(MPI_IN_PLACE , rBoundingBoxChecks , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE , rPerformBezierClip , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE , rPerformBezierNewton , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE , rBoundingBoxChecks , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE , rPerformBezierClip , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE , rPerformBezierNewton , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) ELSE ! no Root - CALL MPI_REDUCE(rBoundingBoxChecks , rDummy , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) - CALL MPI_REDUCE(rPerformBezierClip , rDummy , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) - CALL MPI_REDUCE(rPerformBezierNewton , rDummy , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) + CALL MPI_REDUCE(rBoundingBoxChecks , rDummy , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) + CALL MPI_REDUCE(rPerformBezierClip , rDummy , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) + CALL MPI_REDUCE(rPerformBezierNewton , rDummy , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) END IF #endif /*USE_MPI*/ @@ -1471,12 +1478,15 @@ SUBROUTINE InitCalcElectricTimeDerivativeSurface() ! MODULES USE MOD_Globals USE MOD_Preproc -USE MOD_Mesh_Vars ,ONLY: nBCs,BoundaryType,BoundaryName,nBCSides,BC +USE MOD_Mesh_Vars ,ONLY: nBCs,BoundaryType USE MOD_Analyze_Vars ,ONLY: DoFieldAnalyze,CalcElectricTimeDerivative,EDC USE MOD_Equation_Vars ,ONLY: Et #if USE_LOADBALANCE USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance #endif /*USE_LOADBALANCE*/ +#if USE_MPI +USE MOD_Mesh_Vars ,ONLY: BoundaryName,nBCSides,BC +#endif /*USE_MPI*/ IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------! ! INPUT / OUTPUT VARIABLES @@ -1554,7 +1564,7 @@ SUBROUTINE InitCalcElectricTimeDerivativeSurface() EDC%COMM(iEDCBC)%ID=iEDCBC ! create new emission communicator for electric displacement current communication. Pass MPI_INFO_NULL as rank to follow the original ordering - CALL MPI_COMM_SPLIT(MPI_COMM_WORLD, color, MPI_INFO_NULL, EDC%COMM(iEDCBC)%UNICATOR, iError) + CALL MPI_COMM_SPLIT(MPI_COMM_PICLAS, color, MPI_INFO_NULL, EDC%COMM(iEDCBC)%UNICATOR, iError) ! Find my rank on the shared communicator, comm size and proc name IF(BConProc(iEDCBC))THEN diff --git a/src/analyze/analyze_vars.f90 b/src/analyze/analyze_vars.f90 index 26b8f403e..95a63f36b 100644 --- a/src/analyze/analyze_vars.f90 +++ b/src/analyze/analyze_vars.f90 @@ -15,6 +15,9 @@ !=================================================================================================================================== MODULE MOD_Analyze_Vars ! MODULES +#if USE_MPI +USE MOD_Globals +#endif /*USE_MPI*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE PUBLIC @@ -94,14 +97,10 @@ MODULE MOD_Analyze_Vars #if USE_MPI TYPE tMPIGROUP - INTEGER :: ID !< MPI communicator ID - INTEGER :: UNICATOR !< MPI communicator for electric displacement current - INTEGER :: Request !< MPI request for asynchronous communication - INTEGER :: nProcs !< number of MPI processes for particles - INTEGER :: MyRank !< MyRank of PartMPIVAR%COMM - LOGICAL :: MPIRoot !< Root, MPIRank=0 - INTEGER,ALLOCATABLE :: GroupToComm(:) !< list containing the rank in PartMPI%COMM - INTEGER,ALLOCATABLE :: CommToGroup(:) !< list containing the rank in PartMPI%COMM + INTEGER :: ID !< MPI communicator ID + INTEGER :: UNICATOR=MPI_COMM_NULL !< MPI communicator for electric displacement current + INTEGER :: nProcs !< number of MPI processes for particles + INTEGER :: MyRank !< MyRank within communicator END TYPE #endif /*USE_MPI*/ diff --git a/src/analyze/analyzefield.f90 b/src/analyze/analyzefield.f90 index 3e9080bc2..ff43be39e 100644 --- a/src/analyze/analyzefield.f90 +++ b/src/analyze/analyzefield.f90 @@ -97,7 +97,7 @@ SUBROUTINE AnalyzeField(Time) INTEGER :: iPlane REAL :: PoyntingIntegral(1:nPoyntingIntPlanes) #endif /*PP_nVar>=6*/ -CHARACTER(LEN=150) :: formatStr +CHARACTER(LEN=1000) :: formatStr #if (PP_nVar==8) INTEGER,PARAMETER :: helpInt=4 #else @@ -126,7 +126,7 @@ SUBROUTINE AnalyzeField(Time) 'HDG-Norm' & #endif /*USE_HDG*/ /) -CHARACTER(LEN=255),ALLOCATABLE :: tmpStr(:) ! needed because PerformAnalyze is called multiple times at the beginning +CHARACTER(LEN=500),ALLOCATABLE :: tmpStr(:) ! needed because PerformAnalyze is called multiple times at the beginning CHARACTER(LEN=5000) :: tmpStr2 CHARACTER(LEN=1),PARAMETER :: delimiter="," INTEGER :: I,iBoundary @@ -558,7 +558,7 @@ SUBROUTINE CalcPoyntingIntegral(PoyntingIntegral,doProlong) END DO ! iElems #if USE_MPI - CALL MPI_REDUCE (PoyntingIntegral(:) , SumSabs(:) , nPoyntingIntPlanes , MPI_DOUBLE_PRECISION ,MPI_SUM, 0, MPI_COMM_WORLD,IERROR) + CALL MPI_REDUCE(PoyntingIntegral(:) , SumSabs(:) , nPoyntingIntPlanes , MPI_DOUBLE_PRECISION ,MPI_SUM, 0, MPI_COMM_PICLAS,IERROR) PoyntingIntegral(:) = SumSabs(:) #endif /*USE_MPI*/ @@ -803,7 +803,7 @@ SUBROUTINE GetPoyntingIntPlane() ! prolonged values of mu_r and no MPI information has to be sent. The master side cannot currently be outside of the dielectric ! region (e.g. in vacuum) because that is not allowed. If this would be allowed that MPI rank would need the information of the ! prolonged dielectric material properties from the slave side - CALL MPI_ALLREDUCE(MPI_IN_PLACE,PoyntingUseMuR_Inv,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,iError) + CALL MPI_ALLREDUCE(MPI_IN_PLACE,PoyntingUseMuR_Inv,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_PICLAS,iError) #endif ! Determine mu_r on faces within a dielectric region for calculating the Poynting vector and communicate the ! prolonged values via MPI @@ -815,9 +815,9 @@ SUBROUTINE GetPoyntingIntPlane() #if USE_MPI sumFaces=0 sumAllFaces=0 - CALL MPI_REDUCE(nFaces , sumFaces , nPoyntingIntPlanes , MPI_INTEGER, MPI_SUM,0, MPI_COMM_WORLD, IERROR) + CALL MPI_REDUCE(nFaces , sumFaces , nPoyntingIntPlanes , MPI_INTEGER, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) !nFaces(:) = sumFaces(:) - CALL MPI_REDUCE(nPoyntingIntSides , sumAllFaces , 1 , MPI_INTEGER, MPI_SUM,0, MPI_COMM_WORLD, IERROR) + CALL MPI_REDUCE(nPoyntingIntSides , sumAllFaces , 1 , MPI_INTEGER, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) !nPoyntingIntSides = sumAllFaces #else sumFaces=nFaces @@ -996,18 +996,18 @@ SUBROUTINE CalcPotentialEnergy(WEl) #if USE_MPI ! todo: only one reduce with array IF(MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,WEl , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_WORLD, IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,WEl , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) #if (PP_nVar==8) - CALL MPI_REDUCE(MPI_IN_PLACE,WMag , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_WORLD, IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE,Wphi , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_WORLD, IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE,Wpsi , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_WORLD, IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,WMag , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,Wphi , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,Wpsi , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) #endif /*PP_nVar=8*/ ELSE - CALL MPI_REDUCE(WEl ,RD , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_WORLD, IERROR) + CALL MPI_REDUCE(WEl ,RD , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) #if (PP_nVar==8) - CALL MPI_REDUCE(WMag ,RD , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_WORLD, IERROR) - CALL MPI_REDUCE(Wphi ,RD , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_WORLD, IERROR) - CALL MPI_REDUCE(Wpsi ,RD , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_WORLD, IERROR) + CALL MPI_REDUCE(WMag ,RD , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(Wphi ,RD , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(Wpsi ,RD , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) #endif /*PP_nVar=8*/ END IF #endif /*USE_MPI*/ @@ -1197,14 +1197,14 @@ SUBROUTINE CalcPotentialEnergy_Dielectric(WEl) #if USE_MPI IF(MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,WEl , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_WORLD, IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,WEl , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) #if (PP_nVar==8) - CALL MPI_REDUCE(MPI_IN_PLACE,WMag , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_WORLD, IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,WMag , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) #endif /*PP_nVar=8*/ ELSE - CALL MPI_REDUCE(WEl ,RD , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_WORLD, IERROR) + CALL MPI_REDUCE(WEl ,RD , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) #if (PP_nVar==8) - CALL MPI_REDUCE(WMag ,RD , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_WORLD, IERROR) + CALL MPI_REDUCE(WMag ,RD , 1 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) #endif /*PP_nVar=8*/ END IF #endif /*USE_MPI*/ @@ -1502,7 +1502,7 @@ SUBROUTINE CalculateAverageElectricPotential() !AverageElectricPotentialProc = AverageElectricPotentialProc / (1e-4 * 1.28e-2) #if USE_MPI - CALL MPI_ALLREDUCE(AverageElectricPotentialProc , AverageElectricPotential , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , MPI_COMM_WORLD , IERROR) + CALL MPI_ALLREDUCE(AverageElectricPotentialProc , AverageElectricPotential , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , MPI_COMM_PICLAS , IERROR) #else AverageElectricPotential = AverageElectricPotentialProc #endif /*USE_MPI*/ @@ -1585,7 +1585,7 @@ SUBROUTINE GetAverageElectricPotentialPlane() END DO !iElem=1,nElems #if USE_MPI -CALL MPI_ALLREDUCE(nAverageElecPotSides , AverageElectricPotentialFaces , 1 , MPI_INTEGER , MPI_SUM , MPI_COMM_WORLD , IERROR) +CALL MPI_ALLREDUCE(nAverageElecPotSides , AverageElectricPotentialFaces , 1 , MPI_INTEGER , MPI_SUM , MPI_COMM_PICLAS , IERROR) #else AverageElectricPotentialFaces=nAverageElecPotSides #endif /*USE_MPI*/ diff --git a/src/equations/magnetostatic/calctimestep.f90 b/src/equations/magnetostatic/calctimestep.f90 index d9563065c..4f671a249 100644 --- a/src/equations/magnetostatic/calctimestep.f90 +++ b/src/equations/magnetostatic/calctimestep.f90 @@ -74,7 +74,7 @@ FUNCTION CALCTIMESTEP() END DO ! iElem=1,PP_nElems TimeStep(2)=MIN(TimeStep(2),4./maxLambda_v) #if USE_MPI -CALL MPI_ALLREDUCE(MPI_IN_PLACE,TimeStep,2,MPI_DOUBLE_PRECISION,MPI_MIN,MPI_COMM_WORLD,iError) +CALL MPI_ALLREDUCE(MPI_IN_PLACE,TimeStep,2,MPI_DOUBLE_PRECISION,MPI_MIN,MPI_COMM_PICLAS,iError) #endif CalcTimeStep=MINVAL(TimeStep) IF(CalcTimeStep.NE.CalcTimeStep)THEN diff --git a/src/equations/magnetostatic_poisson/calctimestep.f90 b/src/equations/magnetostatic_poisson/calctimestep.f90 index 4ab2db30a..89b9f318f 100644 --- a/src/equations/magnetostatic_poisson/calctimestep.f90 +++ b/src/equations/magnetostatic_poisson/calctimestep.f90 @@ -74,7 +74,7 @@ FUNCTION CALCTIMESTEP() END DO ! iElem=1,PP_nElems TimeStep(2)=MIN(TimeStep(2),4./maxLambda_v) #if USE_MPI -CALL MPI_ALLREDUCE(MPI_IN_PLACE,TimeStep,2,MPI_DOUBLE_PRECISION,MPI_MIN,MPI_COMM_WORLD,iError) +CALL MPI_ALLREDUCE(MPI_IN_PLACE,TimeStep,2,MPI_DOUBLE_PRECISION,MPI_MIN,MPI_COMM_PICLAS,iError) #endif CalcTimeStep=MINVAL(TimeStep) IF(CalcTimeStep.NE.CalcTimeStep)THEN diff --git a/src/equations/maxwell/calctimestep.f90 b/src/equations/maxwell/calctimestep.f90 index 44cb6b4e0..c4bbf5d7a 100644 --- a/src/equations/maxwell/calctimestep.f90 +++ b/src/equations/maxwell/calctimestep.f90 @@ -103,7 +103,7 @@ FUNCTION CALCTIMESTEP() END IF END DO ! iElem #if USE_MPI -CALL MPI_ALLREDUCE(locTimeStepConv,TimeStepConv,1,MPI_DOUBLE_PRECISION,MPI_MIN,MPI_COMM_WORLD,iError) +CALL MPI_ALLREDUCE(locTimeStepConv,TimeStepConv,1,MPI_DOUBLE_PRECISION,MPI_MIN,MPI_COMM_PICLAS,iError) #else TimeStepConv=locTimeStepConv #endif /*USE_MPI*/ diff --git a/src/equations/maxwell/equation.f90 b/src/equations/maxwell/equation.f90 index 34e6231f4..4e04d47ff 100644 --- a/src/equations/maxwell/equation.f90 +++ b/src/equations/maxwell/equation.f90 @@ -1326,7 +1326,7 @@ SUBROUTINE GetWaveGuideRadius(DoSide) END DO #if USE_MPI -CALL MPI_ALLREDUCE(MPI_IN_PLACE,TERadius,1,MPI_DOUBLE_PRECISION,MPI_MAX,MPI_COMM_WORLD,iError) +CALL MPI_ALLREDUCE(MPI_IN_PLACE,TERadius,1,MPI_DOUBLE_PRECISION,MPI_MAX,MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ LBWRITE(UNIT_StdOut,*) ' Found waveguide radius of ', TERadius @@ -1342,7 +1342,7 @@ SUBROUTINE InitExactFlux() USE MOD_PreProc USE MOD_Globals ,ONLY: abort,UNIT_stdOut,mpiroot,CollectiveStop #if USE_MPI -USE MOD_Globals ,ONLY: MPI_COMM_WORLD,MPI_SUM,MPI_INTEGER,IERROR +USE MOD_Globals ,ONLY: MPI_COMM_PICLAS,MPI_SUM,MPI_INTEGER,IERROR #endif USE MOD_Mesh_Vars ,ONLY: nElems,ElemToSide,SideToElem,lastMPISide_MINE USE MOD_Interfaces ,ONLY: FindElementInRegion,FindInterfacesInRegion,CountAndCreateMappings @@ -1406,7 +1406,7 @@ SUBROUTINE InitExactFlux() #if USE_MPI sumExactFluxMasterInterFaces=0 - CALL MPI_REDUCE(nExactFluxMasterInterFaces , sumExactFluxMasterInterFaces , 1 , MPI_INTEGER, MPI_SUM,0, MPI_COMM_WORLD, IERROR) + CALL MPI_REDUCE(nExactFluxMasterInterFaces , sumExactFluxMasterInterFaces , 1 , MPI_INTEGER, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) #else sumExactFluxMasterInterFaces=nExactFluxMasterInterFaces #endif /*USE_MPI*/ @@ -1430,7 +1430,7 @@ SUBROUTINE InitExactFlux() #if USE_MPI sumExactFluxMasterInterFaces=0 - CALL MPI_REDUCE(nExactFluxMasterInterFaces , sumExactFluxMasterInterFaces , 1 , MPI_INTEGER, MPI_SUM,0, MPI_COMM_WORLD, IERROR) + CALL MPI_REDUCE(nExactFluxMasterInterFaces , sumExactFluxMasterInterFaces , 1 , MPI_INTEGER, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) #else sumExactFluxMasterInterFaces=nExactFluxMasterInterFaces #endif /*USE_MPI*/ @@ -1462,7 +1462,7 @@ SUBROUTINE InitExactFlux() SDEALLOCATE(ElemToExactFlux) SDEALLOCATE(FaceToExactFlux) SDEALLOCATE(FaceToExactFluxInter) -!CALL MPI_BARRIER(MPI_COMM_WORLD, iError) +!CALL MPI_BARRIER(MPI_COMM_PICLAS, iError) !stop END SUBROUTINE InitExactFlux @@ -1591,7 +1591,7 @@ PPURE SUBROUTINE ExactFunc_TE_Circular_Waveguide(t,x,resu) !=================================================================================================================================== ! MODULES USE MOD_Globals -USE MOD_Globals_Vars ,ONLY: c,c2,eps0,PI,c_inv,mu0 +USE MOD_Globals_Vars ,ONLY: c,PI,c_inv,mu0 USE MOD_Equation_Vars ,ONLY: TEScale,TEPulse,TEFrequency,TEPolarization USE MOD_Equation_Vars ,ONLY: TERadius,TEModeRoot,TEDelay,TEPulseSigma,TEPulseSeriesFrequence USE MOD_Equation_Vars ,ONLY: TEPulseNumber,TEDirection,TEMode,TEPulseShape diff --git a/src/equations/maxwell/getboundaryflux.f90 b/src/equations/maxwell/getboundaryflux.f90 index 2a42d0ac2..4bc0c47f1 100644 --- a/src/equations/maxwell/getboundaryflux.f90 +++ b/src/equations/maxwell/getboundaryflux.f90 @@ -97,7 +97,7 @@ SUBROUTINE InitBC() END DO MaxBCStateGLobal=MaxBCState #if USE_MPI -CALL MPI_ALLREDUCE(MPI_IN_PLACE,MaxBCStateGlobal,1,MPI_INTEGER,MPI_MAX,MPI_COMM_WORLD,iError) +CALL MPI_ALLREDUCE(MPI_IN_PLACE,MaxBCStateGlobal,1,MPI_INTEGER,MPI_MAX,MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ ! Sanity check for BCs @@ -451,7 +451,7 @@ SUBROUTINE ReadBCFlow(FileName) REAL,ALLOCATABLE :: xGP_tmp(:),wBary_tmp(:),wGP_tmp(:) !=================================================================================================================================== SWRITE(UNIT_StdOut,'(A,A)')' Read BC state from file "',FileName -CALL OpenDataFile(FileName,create=.FALSE.,readOnly=.TRUE.,single=.FALSE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(FileName,create=.FALSE.,readOnly=.TRUE.,single=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) CALL GetDataProps('DG_Solution',nVar_HDF5,N_HDF5,nElems_HDF5,NodeType_HDF5) IF(((N_HDF5.NE.PP_N) .OR. (TRIM(NodeType_HDF5).NE.TRIM(NodeType))))THEN InterpolateSolution=.TRUE. diff --git a/src/equations/maxwell_pois/calctimestep.f90 b/src/equations/maxwell_pois/calctimestep.f90 index 60da337f2..828da56b4 100644 --- a/src/equations/maxwell_pois/calctimestep.f90 +++ b/src/equations/maxwell_pois/calctimestep.f90 @@ -102,7 +102,7 @@ FUNCTION CALCTIMESTEP() END IF END DO ! iElem #if USE_MPI -CALL MPI_ALLREDUCE(MPI_IN_PLACE,TimeStepConv,1,MPI_DOUBLE_PRECISION,MPI_MIN,MPI_COMM_WORLD,iError) +CALL MPI_ALLREDUCE(MPI_IN_PLACE,TimeStepConv,1,MPI_DOUBLE_PRECISION,MPI_MIN,MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ CalcTimeStep=TimeStepConv END FUNCTION CALCTIMESTEP diff --git a/src/equations/maxwell_pois/equation.f90 b/src/equations/maxwell_pois/equation.f90 index 824bbe885..231e0aa0e 100644 --- a/src/equations/maxwell_pois/equation.f90 +++ b/src/equations/maxwell_pois/equation.f90 @@ -1121,7 +1121,7 @@ SUBROUTINE StartExchangeMPIData_Pois(FaceData,LowerBound,UpperBound,SendRequest, SideID_start=OffsetMPISides_send(iNbProc-1,SendID)+1 SideID_end =OffsetMPISides_send(iNbProc,SendID) CALL MPI_ISEND(FaceData(:,:,:,SideID_start:SideID_end),nSendVal,MPI_DOUBLE_PRECISION, & - nbProc(iNbProc),0,MPI_COMM_WORLD,SendRequest(iNbProc),iError) + nbProc(iNbProc),0,MPI_COMM_PICLAS,SendRequest(iNbProc),iError) END IF ! Start receive face data IF(nMPISides_rec(iNbProc,SendID).GT.0)THEN @@ -1129,7 +1129,7 @@ SUBROUTINE StartExchangeMPIData_Pois(FaceData,LowerBound,UpperBound,SendRequest, SideID_start=OffsetMPISides_rec(iNbProc-1,SendID)+1 SideID_end =OffsetMPISides_rec(iNbProc,SendID) CALL MPI_IRECV(FaceData(:,:,:,SideID_start:SideID_end),nRecVal,MPI_DOUBLE_PRECISION, & - nbProc(iNbProc),0,MPI_COMM_WORLD,RecRequest(iNbProc),iError) + nbProc(iNbProc),0,MPI_COMM_PICLAS,RecRequest(iNbProc),iError) END IF END DO !iProc=1,nNBProcs END SUBROUTINE StartExchangeMPIData_Pois diff --git a/src/equations/maxwell_pois/getboundaryflux.f90 b/src/equations/maxwell_pois/getboundaryflux.f90 index a17c2959e..ceb927151 100644 --- a/src/equations/maxwell_pois/getboundaryflux.f90 +++ b/src/equations/maxwell_pois/getboundaryflux.f90 @@ -102,7 +102,7 @@ SUBROUTINE InitBC() END DO MaxBCStateGLobal=MaxBCState #if USE_MPI -CALL MPI_ALLREDUCE(MPI_IN_PLACE,MaxBCStateGlobal,1,MPI_INTEGER,MPI_MAX,MPI_COMM_WORLD,iError) +CALL MPI_ALLREDUCE(MPI_IN_PLACE,MaxBCStateGlobal,1,MPI_INTEGER,MPI_MAX,MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ ! Sanity check for BCs @@ -422,7 +422,7 @@ SUBROUTINE ReadBCFlow(FileName) REAL,ALLOCATABLE :: xGP_tmp(:),wBary_tmp(:),wGP_tmp(:) !=================================================================================================================================== SWRITE(UNIT_StdOut,'(A,A)')' Read BC state from file "',FileName -CALL OpenDataFile(FileName,create=.FALSE.,readOnly=.TRUE.,single=.FALSE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(FileName,create=.FALSE.,readOnly=.TRUE.,single=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) CALL GetDataProps('DG_Solution',nVar_HDF5,N_HDF5,nELems_HDF5,NodeType_HDF5) IF(((N_HDF5.NE.PP_N) .OR. (TRIM(NodeType_HDF5).NE.TRIM(NodeType))))THEN diff --git a/src/equations/poisson/calctimestep.f90 b/src/equations/poisson/calctimestep.f90 index 4ab2db30a..89b9f318f 100644 --- a/src/equations/poisson/calctimestep.f90 +++ b/src/equations/poisson/calctimestep.f90 @@ -74,7 +74,7 @@ FUNCTION CALCTIMESTEP() END DO ! iElem=1,PP_nElems TimeStep(2)=MIN(TimeStep(2),4./maxLambda_v) #if USE_MPI -CALL MPI_ALLREDUCE(MPI_IN_PLACE,TimeStep,2,MPI_DOUBLE_PRECISION,MPI_MIN,MPI_COMM_WORLD,iError) +CALL MPI_ALLREDUCE(MPI_IN_PLACE,TimeStep,2,MPI_DOUBLE_PRECISION,MPI_MIN,MPI_COMM_PICLAS,iError) #endif CalcTimeStep=MINVAL(TimeStep) IF(CalcTimeStep.NE.CalcTimeStep)THEN diff --git a/src/equations/poisson/equation.f90 b/src/equations/poisson/equation.f90 index d8c12a2aa..53b432d58 100644 --- a/src/equations/poisson/equation.f90 +++ b/src/equations/poisson/equation.f90 @@ -135,7 +135,7 @@ SUBROUTINE InitEquation() CHARACTER(LEN=255) :: BCName INTEGER :: nRefStateMax INTEGER :: nLinState,nLinStateMax -INTEGER,PARAMETER :: BYTypeRefstate(1:4)=(/5,51,52,60/) +INTEGER,PARAMETER :: BCTypeRefstate(1:4)=(/5,51,52,60/) CHARACTER(LEN=32) :: hilf !=================================================================================================================================== IF((.NOT.InterpolationInitIsDone).OR.EquationInitIsDone)THEN @@ -148,6 +148,14 @@ SUBROUTINE InitEquation() ! Read in boundary parameters IniExactFunc = GETINT('IniExactFunc') +! Sanity checks +SELECT CASE (IniExactFunc) +CASE(800,801,900) ! Dielectric slab on electrode (left) with plasma between slab and other electrode opposite +#if ! (defined(CODE_ANALYZE) && USE_PETSC && PARTICLES) + CALL abort(__STAMP__,'IniExactFunc=800,801,900 requires PICLAS_CODE_ANALYZE=ON, PICLAS_PETSC=ON and PICLAS_PARTICLES=ON') +#endif /*! (defined(CODE_ANALYZE) && USE_PETSC && PARTICLES)*/ +END SELECT + ! Sanity Check BCs nRefStateMax = 0 nLinStateMax = 0 @@ -156,7 +164,7 @@ SUBROUTINE InitEquation() BCType = BoundaryType(i,BC_TYPE) BCState = BoundaryType(i,BC_STATE) BCName = BoundaryName(i) - IF(ANY(BCType.EQ.BYTypeRefstate).AND.BCState.LE.0) THEN + IF(ANY(BCType.EQ.BCTypeRefstate).AND.BCState.LE.0) THEN SWRITE(*,'(A)') "Error found for the following boundary condition" SWRITE(*,'(A,I0)') " BC: ",i SWRITE(*,'(A,I0)') " Type: ",BCType @@ -164,7 +172,7 @@ SUBROUTINE InitEquation() SWRITE(*,'(A)') " Name: "//TRIM(BCName) WRITE(UNIT=hilf,FMT='(I0)') BCType CALL abort(__STAMP__,'BCState is <= 0 for BCType='//TRIM(hilf)//' is not allowed! Set a positive integer for the n-th RefState') - ELSEIF(ANY(BCType.EQ.BYTypeRefstate).AND.BCState.GT.0)THEN + ELSEIF(ANY(BCType.EQ.BCTypeRefstate).AND.BCState.GT.0)THEN nRefStateMax = MAX(nRefStateMax,BCState) ELSEIF(BCType.EQ.7.AND.BCState.GT.0)THEN nLinStateMax = MAX(nLinStateMax,BCState) @@ -287,7 +295,7 @@ SUBROUTINE InitCoupledPowerPotential() USE MOD_ReadInTools ,ONLY: GETREALARRAY,GETREAL,GETINTFROMSTR,CountOption USE MOD_Mesh_Vars ,ONLY: BoundaryType,nBCs #if USE_MPI -USE MOD_Globals ,ONLY: IERROR,MPI_COMM_NULL,MPI_DOUBLE_PRECISION,MPI_COMM_WORLD,MPI_INFO_NULL,MPI_UNDEFINED,MPIRoot +USE MOD_Globals ,ONLY: IERROR,MPI_COMM_NULL,MPI_DOUBLE_PRECISION,MPI_COMM_PICLAS,MPI_INFO_NULL,MPI_UNDEFINED,MPIRoot USE MOD_Globals ,ONLY: UNIT_StdOut USE MOD_HDG_Vars ,ONLY: CPPCOMM USE MOD_Mesh_Vars ,ONLY: nBCSides,BC @@ -377,8 +385,8 @@ SUBROUTINE InitCoupledPowerPotential() ! set communicator id CPPCOMM%ID = CPPBoundaries -! create new emission communicator for electric potential boundary condition communication. Pass MPI_INFO_NULL as rank to follow the original ordering -CALL MPI_COMM_SPLIT(MPI_COMM_WORLD, color, MPI_INFO_NULL, CPPCOMM%UNICATOR, iError) +! create new emission communicator for coupled power potential communication. Pass MPI_INFO_NULL as rank to follow the original ordering +CALL MPI_COMM_SPLIT(MPI_COMM_PICLAS, color, MPI_INFO_NULL, CPPCOMM%UNICATOR, iError) ! Find my rank on the shared communicator, comm size and proc name IF(BConProc)THEN @@ -473,16 +481,20 @@ SUBROUTINE ExactFunc(ExactFunction,x,resu,t,ElemID,iRefState,iLinState,BCState) ! Specifies all the initial conditions. The state in conservative variables is returned. !=================================================================================================================================== ! MODULES -USE MOD_Globals ,ONLY: Abort,mpiroot +USE MOD_Globals ,ONLY: Abort USE MOD_Globals_Vars ,ONLY: PI,ElementaryCharge,eps0 USE MOD_Equation_Vars ,ONLY: IniCenter,IniHalfwidth,IniAmplitude,RefState,LinPhi,LinPhiHeight,LinPhiNormal,LinPhiBasePoint #if defined(PARTICLES) USE MOD_HDG_Vars ,ONLY: CoupledPowerPotential,UseCoupledPowerPotential,BiasVoltage,UseBiasVoltage -USE MOD_Particle_Vars ,ONLY: Species,nSpecies +USE MOD_Particle_Vars ,ONLY: Species,nSpecies!,PartState,PDM #endif /*defined(PARTICLES)*/ USE MOD_Dielectric_Vars ,ONLY: DielectricRatio,Dielectric_E_0,DielectricRadiusValue,DielectricEpsR USE MOD_Mesh_Vars ,ONLY: ElemBaryNGeo USE MOD_HDG_Vars ,ONLY: FPC,EPC +USE MOD_TimeDisc_Vars ,ONLY: time +#if USE_MPI +USE MOD_Globals ,ONLY: mpiroot +#endif /*USE_MPI*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -500,6 +512,9 @@ SUBROUTINE ExactFunc(ExactFunction,x,resu,t,ElemID,iRefState,iLinState,BCState) !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES REAL :: Omega,r1,r2,r_2D,r_3D,r_bary,cos_theta,eps1,eps2,xi,a(3),b(3),Q +#if defined(PARTICLES) +INTEGER :: i!,iPart +#endif /*defined(PARTICLES)*/ !=================================================================================================================================== SELECT CASE (ExactFunction) #if defined(PARTICLES) @@ -528,7 +543,7 @@ SUBROUTINE ExactFunc(ExactFunction,x,resu,t,ElemID,iRefState,iLinState,BCState) ! Amplitude, Frequency and Phase Shift supplied by RefState ! RefState(1,iRefState): amplitude ! RefState(2,iRefState): frequency - ! RefState(3,iRefState): phase shift + ! efState(3,iRefState): phase shift Omega = 2.*PI*RefState(2,iRefState) r1 = RefState(1,iRefState) / 2.0 Resu(:) = r1*(COS(Omega*t+RefState(3,iRefState)) + 1.0) @@ -546,7 +561,7 @@ SUBROUTINE ExactFunc(ExactFunction,x,resu,t,ElemID,iRefState,iLinState,BCState) Resu(:) = RefState(1,iRefState)*COS(Omega*t+RefState(3,iRefState)) #if defined(PARTICLES) END IF ! UseCoupledPowerPotential - ! Add bias potential (only if bias voltage model is activated, BYType is 51 for DC or 52 for AC) + ! Add bias potential (only if bias voltage model is activated, BCType is 51 for DC or 52 for AC) IF(UseBiasVoltage) Resu(:) = Resu(:) + BiasVoltage%BVData(1) #endif /*defined(PARTICLES)*/ CASE(0) ! constant 0. @@ -565,6 +580,8 @@ SUBROUTINE ExactFunc(ExactFunction,x,resu,t,ElemID,iRefState,iLinState,BCState) resu(:)=IniAmplitude*(1/r2-1/r1) CASE(104) ! solution to Laplace's equation: Phi_xx + Phi_yy + Phi_zz = 0 resu(1) = ( COS(x(1))+SIN(x(1)) )*( COS(x(2))+SIN(x(2)) )*( COSH(SQRT(2.0)*x(3))+SINH(SQRT(2.0)*x(3)) ) +CASE(105) ! 3D periodic test case + resu(1)= SIN(x(1) + 1) * SIN(x(2) + 2) * SIN(x(3) + 3) CASE(200) ! Dielectric Sphere of Radius R in constant electric field E_0 from book: ! John David Jackson, Classical Electrodynamics, 3rd edition, New York: Wiley, 1999. ! E_0 : constant electric field in z-direction far away from sphere @@ -739,7 +756,7 @@ SUBROUTINE ExactFunc(ExactFunction,x,resu,t,ElemID,iRefState,iLinState,BCState) SWRITE(*,*) "r1=",r1 CALL abort(__STAMP__,'Point source in dielectric region: Cannot evaluate the exact function at the singularity!') END IF - resu(1:PP_nVar) = (2.0*Q/eps12) * 1./r1 + resu(1:PP_nVar) = (2.0*Q/eps12) * 1./r1 END IF END ASSOCIATE CASE(500) ! Coaxial capacitor with Floating Boundary Condition (FPC) with from @@ -772,12 +789,70 @@ SUBROUTINE ExactFunc(ExactFunction,x,resu,t,ElemID,iRefState,iLinState,BCState) END ASSOCIATE END ASSOCIATE END ASSOCIATE +#if !(USE_PETSC) + CALL abort(__STAMP__,'ExactFunc=500 requires PICLAS_PETSC=ON') +#endif /*!(USE_PETSC)*/ CASE(600) ! 2 cubes with two different charges IF(ALLOCATED(FPC%Charge))THEN FPC%Charge(1)=5.0 FPC%Charge(2)=10.0 END IF ! ALLOCATED(FPC%Charge) resu = 0. +#if !(USE_PETSC) + CALL abort(__STAMP__,'ExactFunc=600 requires PICLAS_PETSC=ON') +#endif /*!(USE_PETSC)*/ +CASE(700) ! Analytical solution of a charged particle moving in cylindrical coordinates between two grounded walls +#if defined(PARTICLES) + eps1 = -ElementaryCharge/(4.0*PI*eps0) + !eps1 = -ElementaryCharge/(PI*eps0) + !eps1 = -ElementaryCharge/((4*PI*eps0)**(3./2.)) + !IF(ALLOCATED(Species))THEN + !eps1 = -Species(1)%ChargeIC/(4.0*PI*eps0) + !eps1 = Species(1)%ChargeIC/(PI*eps0) + !ELSE + !eps1=0 + !END IF ! ALLOCATED(Species) + r1 = x(1)**2 + x(2)**2 + resu = 0. + !DO iPart = 1, PDM%ParticleVecLength + !IF(.NOT.PDM%ParticleInside(iPart)) CYCLE + !ASSOCIATE( z => x(3), zq => PartState(3,1), H => 80e-3, iMax => 20 ) + ASSOCIATE( z => x(3), zq => 70e-3-5e6*time, H => 80e-3, iMax => 20 ) + resu = resu + 1./SQRT(r1+(z-zq)**2) - 1./SQRT(r1+(z+zq)**2) + DO i = 1, iMax + resu = resu + 1./SQRT(r1+(z+REAL(2*i)*H-zq)**2) + 1./SQRT(r1+(z-REAL(2*i)*H-zq)**2) + END DO ! i = 1, iMax + DO i = 1, iMax + resu = resu - 1./SQRT(r1+(z+REAL(2*i)*H+zq)**2) - 1./SQRT(r1+(z-REAL(2*i)*H+zq)**2) + END DO ! i = 1, iMax + END ASSOCIATE + resu = eps1 * resu + !END DO ! iPart = 1, PDM%ParticleVecLength +#else + CALL abort(__STAMP__,'ExactFunc=700 requires PARTICLES=ON') +#endif /*defined(PARTICLES)*/ +CASE(800,801,900) ! Dielectric slab on electrode (left) with plasma between slab and other electrode opposite + resu = 0. + ASSOCIATE( x => x(1) , & + y => x(2) , & + z => x(3) , & + L => 1e-3 , & + d => 1e-8 , & + eps1 => 1e1 , & + sigma => 1e-2 , & + rho0 => -1e-4 , & + Phi0 => -1e1 ) + ASSOCIATE( PhiF => ((d/L)/((d/L)+eps1))*( L*(sigma + 0.5*rho0*L)/eps0 + Phi0 ) ) + ASSOCIATE( a => 0.5*rho0*L/eps0 + (Phi0 - PhiF)/L ,& + b => PhiF) + IF(x.GE.0.0)THEN + resu = -0.5*rho0*x**2/eps0 + a*x + b + ELSE + resu = b * (x/d + 1.0) + END IF ! x.GE.0.0 + END ASSOCIATE + END ASSOCIATE + END ASSOCIATE CASE DEFAULT CALL abort(__STAMP__,'Exactfunction not specified!', IntInfoOpt=ExactFunction) END SELECT ! ExactFunction @@ -876,7 +951,11 @@ SUBROUTINE DivCleaningDamping() END SUBROUTINE DivCleaningDamping +#if defined(CODE_ANALYZE) + SUBROUTINE CalcSourceHDG(i,j,k,iElem,resu, Phi, warning_linear, warning_linear_phi) +#else PPURE SUBROUTINE CalcSourceHDG(i,j,k,iElem,resu, Phi, warning_linear, warning_linear_phi) +#endif /*defined(CODE_ANALYZE)*/ !=================================================================================================================================== ! Determine the right-hand-side of Poisson's equation (either by an analytic function or deposition of charge from particles) ! TODO: currently particles are enforced, which means that they over-write the exact function solution because @@ -889,13 +968,17 @@ PPURE SUBROUTINE CalcSourceHDG(i,j,k,iElem,resu, Phi, warning_linear, warning_li USE MOD_Globals USE MOD_PreProc USE MOD_Mesh_Vars ,ONLY: Elem_xGP +USE MOD_Globals_Vars ,ONLY: eps0 #ifdef PARTICLES USE MOD_PICDepo_Vars ,ONLY: PartSource,DoDeposition USE MOD_HDG_Vars ,ONLY: ElemToBRRegion,UseBRElectronFluid,RegionElectronRef -USE MOD_Globals_Vars ,ONLY: eps0 #if IMPA USE MOD_LinearSolver_Vars ,ONLY: ExplicitPartSource #endif +#if defined(CODE_ANALYZE) +USE MOD_Mesh_Vars ,ONLY: offSetElem +USE MOD_Particle_Mesh_Vars ,ONLY: BoundsOfElem_Shared +#endif /*defined(CODE_ANALYZE)*/ #endif /*PARTICLES*/ USE MOD_Equation_Vars ,ONLY: IniExactFunc USE MOD_Equation_Vars ,ONLY: IniCenter,IniHalfwidth,IniAmplitude @@ -912,14 +995,18 @@ PPURE SUBROUTINE CalcSourceHDG(i,j,k,iElem,resu, Phi, warning_linear, warning_li REAL,INTENT(IN),OPTIONAL :: Phi !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -REAL :: x(3) +REAL :: xvec(3) REAL :: r1,r2 REAL,DIMENSION(3) :: dx1,dx2,dr1dx,dr2dx,dr1dx2,dr2dx2 #ifdef PARTICLES -REAL :: source_e +REAL :: source_e ! Electron charge density for Boltzmann relation (electrons as isothermal fluid!) INTEGER :: RegionID +#if defined(CODE_ANALYZE) +REAL :: ElemCharLengthX +#endif /*defined(CODE_ANALYZE)*/ #endif /*PARTICLES*/ !=================================================================================================================================== +ASSOCIATE( x => Elem_xGP(1,i,j,k,iElem), y => Elem_xGP(2,i,j,k,iElem), z => Elem_xGP(3,i,j,k,iElem)) IF(PRESENT(warning_linear)) warning_linear=.FALSE. ! Initialize IF(PRESENT(warning_linear_phi)) warning_linear_phi=0. ! Initialize ! Calculate IniExactFunc before particles are superimposed, because the IniExactFunc might be needed by the CalcError function @@ -927,24 +1014,56 @@ PPURE SUBROUTINE CalcSourceHDG(i,j,k,iElem,resu, Phi, warning_linear, warning_li CASE(0) ! Particles resu=0. ! empty CASE(103) - x(1:3) = Elem_xGP(1:3,i,j,k,iElem) - dx1=(x(:)-(IniCenter(:)-(/IniHalfwidth,0.,0./))) - dx2=(x(:)-(IniCenter(:)+(/IniHalfwidth,0.,0./))) + dx1=(Elem_xGP(1:3,i,j,k,iElem)-(IniCenter(:)-(/IniHalfwidth,0.,0./))) + dx2=(Elem_xGP(1:3,i,j,k,iElem)-(IniCenter(:)+(/IniHalfwidth,0.,0./))) r1=SQRT(SUM(dx1**2)) r2=SQRT(SUM(dx2**2)) dr1dx(:)= r1*dx1 dr2dx(:)= r2*dx2 dr1dx2(:)= r1+dr1dx(:)*dx1 dr2dx2(:)= r2+dr2dx(:)*dx2 - resu(1)=- IniAmplitude*( SUM((r1*dr1dx2(:)-2*dr1dx(:)**2)/(r1*r1*r1)) & - -SUM((r2*dr2dx2(:)-2*dr2dx(:)**2)/(r2*r2*r2)) ) + resu(1)=- IniAmplitude*( SUM((r1*dr1dx2(:)-2*dr1dx(:)**2)/(r1*r1*r1)) - SUM((r2*dr2dx2(:)-2*dr2dx(:)**2)/(r2*r2*r2)) ) +CASE(105) ! 3D periodic test case + xvec(1:3) = Elem_xGP(1:3,i,j,k,iElem) + resu(1)=-3 * SIN(xvec(1) + 1) * SIN(xvec(2) + 2) * SIN(xvec(3) + 3) CASE DEFAULT resu=0. - ! CALL abort(__STAMP__,& - !'Exactfunction not specified!',999,999.) END SELECT ! ExactFunction -#ifdef PARTICLES +#if defined(PARTICLES) +#if defined(CODE_ANALYZE) +! Specific source terms after particle deposition +SELECT CASE(IniExactFunc) +CASE(800) ! plasma between electrodes + particles + ! Check Dirichlet elements + IF(ElemHasDirichletBC(iElem))THEN + ! Get length on element in 1D + ASSOCIATE( Bounds => BoundsOfElem_Shared(1:2,1:3,iElem + offsetElem) ) ! 1-2: Min, Max value; 1-3: x,y,z + ElemCharLengthX = ABS(Bounds(2,1)-Bounds(1,1)) ! ABS(max - min) + ! Add scaled value in BC elements + IF((x.GT.0.0).AND.(x.LT.1.0e-3))THEN + IF(x.GT.0.5e-3)THEN + ! Negative gradient + PartSource(4,i,j,k,iElem) = PartSource(4,i,j,k,iElem) - 1e-4*(1e-3-x)/ElemCharLengthX + ELSE + ! Positive gradient + PartSource(4,i,j,k,iElem) = PartSource(4,i,j,k,iElem) - 1e-4*x/ElemCharLengthX + END IF ! x.GT.0.5e-3 + END IF ! (x.GT.0.0).AND.(x.LT.1.0e-3) + !WRITE (*,*) "x,source =", x,PartSource(4,i,j,k,iElem),NINT(x*1e9), " nm", " TRUE" + END ASSOCIATE + ELSE + ! Add constant value + IF((x.GT.0.0).AND.(x.LT.1.0e-3)) PartSource(4,i,j,k,iElem) = PartSource(4,i,j,k,iElem) - 1e-4 + !WRITE (*,*) "x,source =", x,PartSource(4,i,j,k,iElem),NINT(x*1e9), " nm" + END IF ! ElemHasDirichletBC(iElem) +CASE(801) ! plasma between electrodes + particles: Linear source + IF(x.GT.0.0)THEN + PartSource(4,i,j,k,iElem) = PartSource(4,i,j,k,iElem) - 1e-4*(1.0 - Elem_xGP(2,i,j,k,iElem)/1e-3) + END IF ! x.GT.0.0 +END SELECT +#endif /*defined(CODE_ANALYZE)*/ + IF(DoDeposition)THEN source_e=0. IF(UseBRElectronFluid.AND.PRESENT(Phi))THEN @@ -952,7 +1071,7 @@ PPURE SUBROUTINE CalcSourceHDG(i,j,k,iElem,resu, Phi, warning_linear, warning_li IF (RegionID .NE. 0) THEN source_e = Phi-RegionElectronRef(2,RegionID) IF (source_e .LT. 0.) THEN - source_e = RegionElectronRef(1,RegionID) & !--- boltzmann relation (electrons as isothermal fluid!) + source_e = RegionElectronRef(1,RegionID) & !--- Boltzmann relation (electrons as isothermal fluid!) * EXP( (source_e) / RegionElectronRef(3,RegionID) ) ELSE ! Store delta for output @@ -972,11 +1091,54 @@ PPURE SUBROUTINE CalcSourceHDG(i,j,k,iElem,resu, Phi, warning_linear, warning_li resu(1)= - (PartSource(4,i,j,k,iElem)-source_e)/eps0 #endif END IF -#endif /*PARTICLES*/ +#endif /*defined(PARTICLES)*/ +END ASSOCIATE END SUBROUTINE CalcSourceHDG +#if defined(PARTICLES) && defined(CODE_ANALYZE) +!=================================================================================================================================== +!> Check if elements has at least one side that is a Dirichlet BC +!=================================================================================================================================== +LOGICAL FUNCTION ElemHasDirichletBC(iElem) RESULT(L) +! MODULES +USE MOD_Particle_Mesh_Tools ,ONLY: GetGlobalNonUniqueSideID +USE MOD_Particle_Mesh_Vars ,ONLY: SideInfo_Shared +USE MOD_Mesh_Vars ,ONLY: offSetElem +USE MOD_Mesh_Vars ,ONLY: BoundaryType +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER,INTENT(IN) :: iElem +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: BCType,BCIndex,GlobalSideID,iLocSide +!=================================================================================================================================== +L = .FALSE. +! Check 6 local sides for Dirichlet BC +DO iLocSide = 1, 6 + GlobalSideID = GetGlobalNonUniqueSideID(iElem+offSetElem,iLocSide) + BCIndex = SideInfo_Shared(SIDE_BCID,GlobalSideID) + ! Only check BC sides with BC index > 0 + IF(BCIndex.GT.0)THEN + ! Get boundary type + BCType = BoundaryType(BCIndex,BC_TYPE) + ! Check if Dirichlet BC has been found + SELECT CASE(BCType) + CASE(HDGDIRICHLETBCSIDEIDS) ! Dirichlet + L = .TRUE. + RETURN + END SELECT ! BCType + END IF ! BCIndex.GT.0 +END DO ! iLocSide = 1, 6 +END FUNCTION ElemHasDirichletBC +#endif /*defined(PARTICLES) && defined(CODE_ANALYZE)*/ + + FUNCTION shapefunc(r) !=================================================================================================================================== ! Implementation of (possibly several different) shapefunctions diff --git a/src/equations/poisson/getboundaryflux.f90 b/src/equations/poisson/getboundaryflux.f90 index 2d8ad66fb..d767fafb3 100644 --- a/src/equations/poisson/getboundaryflux.f90 +++ b/src/equations/poisson/getboundaryflux.f90 @@ -95,7 +95,7 @@ SUBROUTINE InitBC() END DO MaxBCStateGLobal=MaxBCState #if USE_MPI -CALL MPI_ALLREDUCE(MPI_IN_PLACE,MaxBCStateGlobal,1,MPI_INTEGER,MPI_MAX,MPI_COMM_WORLD,iError) +CALL MPI_ALLREDUCE(MPI_IN_PLACE,MaxBCStateGlobal,1,MPI_INTEGER,MPI_MAX,MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ ! Sanity check for BCs diff --git a/src/globals/array_operations.f90 b/src/globals/array_operations.f90 new file mode 100644 index 000000000..9bb99dc50 --- /dev/null +++ b/src/globals/array_operations.f90 @@ -0,0 +1,328 @@ +!================================================================================================================================== +! Copyright (c) 2010 - 2018 Prof. Claus-Dieter Munz and Prof. Stefanos Fasoulas +! +! This file is part of PICLas (piclas.boltzplatz.eu/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_Array_Operations +!=================================================================================================================================== +! Contains tools for array related operations. +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE + +INTERFACE ChangeSizeArray + MODULE PROCEDURE ChangeSizeArrayLOG1, ChangeSizeArrayLOG2, & + ChangeSizeArrayINT1, ChangeSizeArrayINT2, & + ChangeSizeArrayREAL1, ChangeSizeArrayREAL2, ChangeSizeArrayREAL3 +END INTERFACE + +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! Private Part --------------------------------------------------------------------------------------------------------------------- +! Public Part ---------------------------------------------------------------------------------------------------------------------- +PUBLIC :: ChangeSizeArray +!=================================================================================================================================== + +CONTAINS + + +SUBROUTINE ChangeSizeArrayLOG1(Vec,OldSize,NewSize,Default) +!=================================================================================================================================== +! Change size of a vector, Logical 1D +! If NewSize>OldSize and PRESENT(Default): New entries are initialized with default +!=================================================================================================================================== +! MODULES +USE MOD_Globals +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +LOGICAL,ALLOCATABLE,INTENT(INOUT) :: Vec(:) +INTEGER,INTENT(IN) :: OldSize, NewSize +LOGICAL,INTENT(IN),OPTIONAL :: Default +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +LOGICAL,ALLOCATABLE :: TempVec(:) +INTEGER :: ALLOCSTAT +!=================================================================================================================================== +! Allocate new memory space +ALLOCATE(TempVec(NewSize),STAT=ALLOCSTAT) +IF (ALLOCSTAT.NE.0) CALL ABORT(& +__STAMP__& +,'Cannot allocate new Array in ChangeSizeArray') + +! Write old data to new memory space +IF(NewSize.GT.OldSize) THEN + TempVec(1:OldSize)=Vec + IF(PRESENT(Default)) TempVec(OldSize+1:NewSize) = Default +ELSE + TempVec=Vec(1:NewSize) +END IF + +! Switch array pointer +CALL MOVE_ALLOC(TempVec,Vec) + +END SUBROUTINE ChangeSizeArrayLOG1 + + +SUBROUTINE ChangeSizeArrayLOG2(Vec,OldSize,NewSize,Default) +!=================================================================================================================================== +! Change size of a vector, Logical 2D, last dimension +! If NewSize>OldSize and PRESENT(Default): New entries are initialized with default +!=================================================================================================================================== +! MODULES +USE MOD_Globals +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +LOGICAL,ALLOCATABLE,INTENT(INOUT) :: Vec(:,:) +INTEGER,INTENT(IN) :: OldSize, NewSize +LOGICAL,INTENT(IN),OPTIONAL :: Default +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +LOGICAL,ALLOCATABLE :: TempVec(:,:) +INTEGER :: ALLOCSTAT +!=================================================================================================================================== +! Allocate new memory space +ALLOCATE(TempVec(SIZE(Vec,1),NewSize),STAT=ALLOCSTAT) +IF (ALLOCSTAT.NE.0) CALL ABORT(& +__STAMP__& +,'Cannot allocate new Array in ChangeSizeArray') + +! Write old data to new memory space +IF(NewSize.GT.OldSize) THEN + TempVec(:,1:OldSize)=Vec + IF(PRESENT(Default)) TempVec(:,OldSize+1:NewSize) = Default +ELSE + TempVec=Vec(:,1:NewSize) +END IF + +! Switch array pointer +CALL MOVE_ALLOC(TempVec,Vec) + +END SUBROUTINE ChangeSizeArrayLOG2 + + +SUBROUTINE ChangeSizeArrayINT1(Vec,OldSize,NewSize,Default) +!=================================================================================================================================== +! Change size of a vector, Integer 1D +! If NewSize>OldSize and PRESENT(Default): New entries are initialized with default +!=================================================================================================================================== +! MODULES +USE MOD_Globals +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER,ALLOCATABLE,INTENT(INOUT) :: Vec(:) +INTEGER,INTENT(IN) :: OldSize, NewSize +INTEGER,INTENT(IN),OPTIONAL :: Default +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER,ALLOCATABLE :: TempVec(:) +INTEGER :: ALLOCSTAT +!=================================================================================================================================== +! Allocate new memory space +ALLOCATE(TempVec(NewSize),STAT=ALLOCSTAT) +IF (ALLOCSTAT.NE.0) CALL ABORT(& +__STAMP__& +,'Cannot allocate new Array in ChangeSizeArray') + +! Write old data to new memory space +IF(NewSize.GT.OldSize) THEN + TempVec(1:OldSize)=Vec + IF(PRESENT(Default)) TempVec(OldSize+1:NewSize) = Default +ELSE + TempVec=Vec(1:NewSize) +END IF + +! Switch array pointer +CALL MOVE_ALLOC(TempVec,Vec) + +END SUBROUTINE ChangeSizeArrayINT1 + + +SUBROUTINE ChangeSizeArrayINT2(Vec,OldSize,NewSize,Default) +!=================================================================================================================================== +! Change size of a vector, Integer 2D, last dimension +! If NewSize>OldSize and PRESENT(Default): New entries are initialized with default +!=================================================================================================================================== +! MODULES +USE MOD_Globals +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER,ALLOCATABLE,INTENT(INOUT) :: Vec(:,:) +INTEGER,INTENT(IN) :: OldSize, NewSize +INTEGER,INTENT(IN),OPTIONAL :: Default +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER,ALLOCATABLE :: TempVec(:,:) +INTEGER :: ALLOCSTAT +!=================================================================================================================================== +! Allocate new memory space +ALLOCATE(TempVec(SIZE(Vec,1),NewSize),STAT=ALLOCSTAT) +IF (ALLOCSTAT.NE.0) CALL ABORT(& +__STAMP__& +,'Cannot allocate new Array in ChangeSizeArray') + +! Write old data to new memory space +IF(NewSize.GT.OldSize) THEN + TempVec(:,1:OldSize)=Vec + IF(PRESENT(Default)) TempVec(:,OldSize+1:NewSize) = Default +ELSE + TempVec=Vec(:,1:NewSize) +END IF + +! Switch array pointer +CALL MOVE_ALLOC(TempVec,Vec) + +END SUBROUTINE ChangeSizeArrayINT2 + + +SUBROUTINE ChangeSizeArrayREAL1(Vec,OldSize,NewSize,Default) +!=================================================================================================================================== +! Change size of a vector, Real 1D +! If NewSize>OldSize and PRESENT(Default): New entries are initialized with default +!=================================================================================================================================== +! MODULES +USE MOD_Globals +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +REAL,ALLOCATABLE,INTENT(INOUT) :: Vec(:) +INTEGER,INTENT(IN) :: OldSize, NewSize +REAL,INTENT(IN),OPTIONAL :: Default +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL,ALLOCATABLE :: TempVec(:) +INTEGER :: ALLOCSTAT +!=================================================================================================================================== +! Allocate new memory space +ALLOCATE(TempVec(NewSize),STAT=ALLOCSTAT) +IF (ALLOCSTAT.NE.0) CALL ABORT(& +__STAMP__& +,'Cannot allocate new Array in ChangeSizeArray') + +! Write old data to new memory space +IF(NewSize.GT.OldSize) THEN + TempVec(1:OldSize)=Vec + IF(PRESENT(Default)) TempVec(OldSize+1:NewSize) = Default +ELSE + TempVec=Vec(1:NewSize) +END IF + +! Switch array pointer +CALL MOVE_ALLOC(TempVec,Vec) + +END SUBROUTINE ChangeSizeArrayREAL1 + + +SUBROUTINE ChangeSizeArrayREAL2(Vec,OldSize,NewSize,Default) +!=================================================================================================================================== +! Change size of a vector, Real 2D, last dimension +! If NewSize>OldSize and PRESENT(Default): New entries are initialized with default +!=================================================================================================================================== +! MODULES +USE MOD_Globals +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +REAL,ALLOCATABLE,INTENT(INOUT) :: Vec(:,:) +INTEGER,INTENT(IN) :: OldSize, NewSize +REAL,INTENT(IN),OPTIONAL :: Default +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL,ALLOCATABLE :: TempVec(:,:) +INTEGER :: ALLOCSTAT +!=================================================================================================================================== +! Allocate new memory space +ALLOCATE(TempVec(SIZE(Vec,1),NewSize),STAT=ALLOCSTAT) +IF (ALLOCSTAT.NE.0) CALL ABORT(& +__STAMP__& +,'Cannot allocate new Array in ChangeSizeArray') + +! Write old data to new memory space +IF(NewSize.GT.OldSize) THEN + TempVec(:,1:OldSize)=Vec + IF(PRESENT(Default)) TempVec(:,OldSize+1:NewSize) = Default +ELSE + TempVec=Vec(:,1:NewSize) +END IF + +! Switch array pointer +CALL MOVE_ALLOC(TempVec,Vec) + +END SUBROUTINE ChangeSizeArrayREAL2 + + +SUBROUTINE ChangeSizeArrayREAL3(Vec,OldSize,NewSize,Default) +!=================================================================================================================================== +! Change size of a vector, Real 3D, last dimension +! If NewSize>OldSize and PRESENT(Default): New entries are initialized with default +!=================================================================================================================================== +! MODULES +USE MOD_Globals +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +REAL,ALLOCATABLE,INTENT(INOUT) :: Vec(:,:,:) +INTEGER,INTENT(IN) :: OldSize, NewSize +REAL,INTENT(IN),OPTIONAL :: Default +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL,ALLOCATABLE :: TempVec(:,:,:) +INTEGER :: ALLOCSTAT +!=================================================================================================================================== +! Allocate new memory space +ALLOCATE(TempVec(SIZE(Vec,1),SIZE(Vec,2),NewSize),STAT=ALLOCSTAT) +IF (ALLOCSTAT.NE.0) CALL ABORT(& +__STAMP__& +,'Cannot allocate new Array in ChangeSizeArray') + +! Write old data to new memory space +IF(NewSize.GT.OldSize) THEN + TempVec(:,:,1:OldSize)=Vec + IF(PRESENT(Default)) TempVec(:,:,OldSize+1:NewSize) = Default +ELSE + TempVec=Vec(:,:,1:NewSize) +END IF + +! Switch array pointer +CALL MOVE_ALLOC(TempVec,Vec) + +END SUBROUTINE ChangeSizeArrayREAL3 + + +END MODULE MOD_Array_Operations diff --git a/src/globals/globals.f90 b/src/globals/globals.f90 index ce1737da8..9b0c83cb3 100644 --- a/src/globals/globals.f90 +++ b/src/globals/globals.f90 @@ -36,24 +36,28 @@ MODULE MOD_Globals INTEGER :: myRank,myLocalRank,myLeaderRank,myWorkerRank INTEGER :: nProcessors,nLocalProcs,nLeaderProcs,nWorkerProcs LOGICAL :: GlobalNbrOfParticlesUpdated ! When FALSE, then global number of particles needs to be determined -INTEGER :: MPI_COMM_NODE ! local node subgroup -INTEGER :: MPI_COMM_LEADERS ! all node masters -INTEGER :: MPI_COMM_WORKERS ! all non-master nodes LOGICAL :: MPIRoot,MPILocalRoot #if USE_MPI !#include "mpif.h" INTEGER :: MPIStatus(MPI_STATUS_SIZE) +INTEGER :: MPI_COMM_NODE ! local node subgroup +INTEGER :: MPI_COMM_LEADERS ! all node masters +INTEGER :: MPI_COMM_WORKERS ! all non-master nodes +INTEGER :: MPI_COMM_PICLAS ! all nodes #else -INTEGER,PARAMETER :: MPI_COMM_WORLD=-1 ! DUMMY when compiling single (MPI=OFF) +INTEGER,PARAMETER :: MPI_COMM_PICLAS=-1 ! DUMMY when compiling single (MPI=OFF) +INTEGER,PARAMETER :: MPI_COMM_LEADERS=-1 ! DUMMY when compiling single (MPI=OFF) #endif LOGICAL :: MemoryMonitor !> Flag for turning RAM monitoring ON/OFF. Used for the detection of RAM overflows (e.g. due to memory leaks) INTEGER :: doPrintHelp ! 0: no help, 1: help, 2: markdown-help +! SELECTED_INT_KIND(R) return the kind value of the smallest integer type that can represent all values ranging from -10^R (exclusive) +! to 10^R (exclusive). If there is no integer kind that accommodates this range, SELECTED_INT_KIND returns -1. #ifdef INTKIND8 -INTEGER, PARAMETER :: IK = SELECTED_INT_KIND(18) +INTEGER, PARAMETER :: IK = SELECTED_INT_KIND(18) ! Value of selected_int_kind(18) is 8 #else -INTEGER, PARAMETER :: IK = SELECTED_INT_KIND(8) +INTEGER, PARAMETER :: IK = SELECTED_INT_KIND(8) ! Value of selected_int_kind(8) is 4 #endif #if defined(PARTICLES) @@ -65,6 +69,31 @@ MODULE MOD_Globals MODULE PROCEDURE ReOpenLogFile END INTERFACE +! Overload the MPI interface because MPICH fails to provide it +! > https://github.com/pmodels/mpich/issues/2659 +! > https://www.mpi-forum.org/docs/mpi-3.1/mpi31-report/node263.htm +#if LIBS_MPICH_FIX_SHM_INTERFACE +INTERFACE MPI_WIN_ALLOCATE_SHARED + SUBROUTINE PMPI_WIN_ALLOCATE_SHARED(SIZE, DISP_UNIT, INFO, COMM, BASEPTR, WIN, IERROR) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_PTR + IMPORT :: MPI_ADDRESS_KIND + INTEGER :: DISP_UNIT, INFO, COMM, WIN, IERROR + INTEGER(KIND=MPI_ADDRESS_KIND) :: SIZE + TYPE(C_PTR) :: BASEPTR + END SUBROUTINE +END INTERFACE + +INTERFACE MPI_WIN_SHARED_QUERY + SUBROUTINE PMPI_WIN_SHARED_QUERY(WIN, RANK, SIZE, DISP_UNIT, BASEPTR, IERROR) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_PTR + IMPORT :: MPI_ADDRESS_KIND + INTEGER :: WIN, RANK, DISP_UNIT, IERROR + INTEGER(KIND=MPI_ADDRESS_KIND) :: SIZE + TYPE(C_PTR) :: BASEPTR + END SUBROUTINE +END INTERFACE +#endif /*LIBS_MPICH_FIX_SHM_INTERFACE*/ + INTERFACE Abort MODULE PROCEDURE AbortProg END INTERFACE Abort @@ -187,6 +216,7 @@ END SUBROUTINE processmemusage PUBLIC :: setstacksizeunlimited PUBLIC :: processmemusage +PUBLIC :: WarningMemusage !=================================================================================================================================== CONTAINS @@ -371,7 +401,7 @@ SUBROUTINE AbortProg(SourceFile,SourceLine,CompDate,CompTime,ErrorMessage,IntInf WRITE(UNIT_stdOut,*)'Program abort caused on Proc ',myRank,' in File : ',TRIM(SourceFile),' Line ',SourceLine WRITE(UNIT_stdOut,*)'This file was compiled at ',TRIM(CompDate),' ',TRIM(CompTime) WRITE(UNIT_stdOut,'(A10,A)',ADVANCE='NO')'Message: ',TRIM(ErrorMessage) -IF(PRESENT(IntInfoOpt)) WRITE(UNIT_stdOut,'(I8)',ADVANCE='NO')IntInfo +IF(PRESENT(IntInfoOpt)) WRITE(UNIT_stdOut,'(I0)',ADVANCE='NO')IntInfo IF(PRESENT(RealInfoOpt)) WRITE(UNIT_stdOut,'(ES25.14E3)')RealInfo WRITE(UNIT_stdOut,*) WRITE(UNIT_stdOut,'(A,A,A)')'See ',TRIM(ErrorFileName),' for more details' @@ -387,7 +417,7 @@ SUBROUTINE AbortProg(SourceFile,SourceLine,CompDate,CompTime,ErrorMessage,IntInf #if USE_MPI signalout=2 ! MPI_ABORT requires an output error-code /=0 errOut = 1 -CALL MPI_ABORT(MPI_COMM_WORLD,signalout,errOut) +CALL MPI_ABORT(MPI_COMM_PICLAS,signalout,errOut) #endif STOP 2 END SUBROUTINE AbortProg @@ -460,7 +490,7 @@ SUBROUTINE CollectiveStop(SourceFile,SourceLine,CompDate,CompTime,ErrorMessage,I CALL FLUSH(UNIT_stdOut) #if USE_MPI -CALL MPI_BARRIER(MPI_COMM_WORLD,iError) +CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) CALL MPI_FINALIZE(iError) #endif ERROR STOP 1 @@ -804,7 +834,7 @@ FUNCTION PICLASTIME() IF(PRESENT(Comm))THEN CALL MPI_BARRIER(Comm,iError) ELSE - CALL MPI_BARRIER(MPI_COMM_WORLD,iError) + CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) END IF PiclasTime=MPI_WTIME() #else @@ -1485,4 +1515,95 @@ END SUBROUTINE DisplayNumberOfParticles #endif /*defined(PARTICLES)*/ +!=================================================================================================================================== +!> Check the current memory usage and display a message if a certain threshold is reached +!=================================================================================================================================== +SUBROUTINE WarningMemusage(Threshold) +! MODULES +USE MOD_Globals_Vars ,ONLY: memory +#if USE_MPI +USE MOD_MPI_Shared_Vars ,ONLY: myComputeNodeRank,myLeaderGroupRank +USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_LEADERS_SHARED,MPI_COMM_SHARED +#if defined(MEASURE_MPI_WAIT) +USE MOD_MPI_Vars ,ONLY: MPIW8TimeMM,MPIW8CountMM +#endif /*defined(MEASURE_MPI_WAIT)*/ +#endif /*USE_MPI*/ +!USE MOD_StringTools ,ONLY: set_formatting,clear_formatting +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------! +! INPUT / OUTPUT VARIABLES +REAL,INTENT(IN) :: Threshold +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +CHARACTER(32) :: hilf,hilf2,hilf3 +#if USE_MPI +REAL :: ProcMemoryUsed ! Used memory on a single proc +REAL :: NodeMemoryUsed ! Sum of used memory across one compute node +#endif /*USE_MPI*/ +REAL :: MemUsagePercent +#if defined(MEASURE_MPI_WAIT) +INTEGER(KIND=8) :: CounterStart,CounterEnd +REAL(KIND=8) :: Rate +#endif /*defined(MEASURE_MPI_WAIT)*/ +!=================================================================================================================================== +CALL ProcessMemUsage(memory(1),memory(2),memory(3)) ! memUsed,memAvail,memTotal + +! Only CN roots communicate available and total memory info (count once per node) +#if USE_MPI +#if defined(MEASURE_MPI_WAIT) +CALL SYSTEM_CLOCK(count=CounterStart) +#endif /*defined(MEASURE_MPI_WAIT)*/ +IF(nProcessors.GT.1)THEN + ! Collect data on node roots + ProcMemoryUsed = memory(1) + IF (myComputeNodeRank.EQ.0) THEN + CALL MPI_REDUCE(ProcMemoryUsed , NodeMemoryUsed , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_SHARED , IERROR) + memory(1) = NodeMemoryUsed + ELSE + CALL MPI_REDUCE(ProcMemoryUsed , 0 , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_SHARED , IERROR) + END IF + + ! collect data from node roots on first root node + IF (myComputeNodeRank.EQ.0) THEN ! only leaders + IF (myLeaderGroupRank.EQ.0) THEN ! first node leader MUST be MPIRoot + CALL MPI_REDUCE(MPI_IN_PLACE , memory(1:3) , 3 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_LEADERS_SHARED , IERROR) + ELSE + CALL MPI_REDUCE(memory(1:3) , 0 , 3 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_LEADERS_SHARED , IERROR) + END IF ! myLeaderGroupRank.EQ.0 + END IF ! myComputeNodeRank.EQ.0 +END IF ! nProcessors.EQ.1 +#if defined(MEASURE_MPI_WAIT) +CALL SYSTEM_CLOCK(count=CounterEnd, count_rate=Rate) +MPIW8TimeMM = MPIW8TimeMM + REAL(CounterEnd-CounterStart,8)/Rate +MPIW8CountMM = MPIW8CountMM + 1_8 +#endif /*defined(MEASURE_MPI_WAIT)*/ +#endif /*USE_MPI*/ + +! -------------------------------------------------- +! Only MPI root outputs the data to file +! -------------------------------------------------- +IF(.NOT.MPIRoot)RETURN + +! Sanity checks +IF(ABS(memory(3)).LE.0.) CALL abort(__STAMP__,'Could not retrieve total available memory') +IF((Threshold.GT.1.0).OR.(Threshold.LE.0.0)) CALL abort(__STAMP__,'Threshold in WarningMemusage must be in the range 0 < X <= 1') +! Convert kB to GB +memory(1:3)=memory(1:3)/1048576. +! Check if X% of the total memory available is reached +MemUsagePercent = (memory(1)/memory(3))*100.0 +!MemUsagePercent = 99.32 +IF(MemUsagePercent.GT.Threshold)THEN + WRITE(UNIT=hilf ,FMT='(F16.1)') memory(1) + WRITE(UNIT=hilf2,FMT='(F16.1)') memory(3) + WRITE(UNIT=hilf3,FMT='(F5.1)') MemUsagePercent + !CALL set_formatting("red") + !SWRITE(UNIT_stdOut,'(A,F5.2,A)') ' WARNING: Memory reaching maximum, RAM is at ',MemUsagePercent,'%' + WRITE(UNIT_stdOut,'(A)') "WARNING: Allocated memory ["//TRIM(ADJUSTL(hilf))//& + "] GB on at least one node is close to the global limit of ["& + //TRIM(ADJUSTL(hilf2))//"] GB, which is "//TRIM(ADJUSTL(hilf3))//"%. Watch out for the OOM killer!" + !CALL clear_formatting() +END IF + +END SUBROUTINE WarningMemusage + END MODULE MOD_Globals diff --git a/src/globals/globals_vars.f90 b/src/globals/globals_vars.f90 index d88e8fd49..32615b10e 100644 --- a/src/globals/globals_vars.f90 +++ b/src/globals/globals_vars.f90 @@ -23,7 +23,7 @@ MODULE MOD_Globals_Vars !----------------------------------------------------------------------------------------------------------------------------------- CHARACTER(LEN=6),PARAMETER :: ProgramName = 'PICLas' !> name of this program INTEGER,PARAMETER :: MajorVersion = 3 !> FileVersion number saved in each hdf5 file with hdf5 header -INTEGER,PARAMETER :: MinorVersion = 0 !> FileVersion number saved in each hdf5 file with hdf5 header +INTEGER,PARAMETER :: MinorVersion = 1 !> FileVersion number saved in each hdf5 file with hdf5 header INTEGER,PARAMETER :: PatchVersion = 0 !> FileVersion number saved in each hdf5 file with hdf5 header REAL,PARAMETER :: FileVersionReal = REAL(MajorVersion,8)+REAL(MinorVersion,8)/10.+REAL(PatchVersion,8)/100. !> OLD number saved in each hdf5 file with hdf5 header @@ -64,6 +64,8 @@ MODULE MOD_Globals_Vars REAL, PARAMETER :: Joule2eV=6.241506363094e+18 !> Conversion factor [J] -> [eV] (Joule to electron volt) REAL, PARAMETER :: eV2Joule=1.60217734e-19 !> Conversion factor [eV] -> [J] (electron volt to Joule) CHARACTER(LEN=5) :: TimeStampLenStr,TimeStampLenStr2 !> Strings for timestamp format of time +REAL,PARAMETER :: BohrRadius = 5.2917721067E-11 !> Radius, 1st Bohr orbit for H (a0) [m] +REAL,PARAMETER :: AtomicMassUnit = 1.660539040E-27 !> Atomic mass unit [kg] REAL,PARAMETER :: maxEXP= LOG(HUGE(maxexp)) ! Set variables (natural constants and derived quantities) from user input or hard coded diff --git a/src/hdg/elem_mat.f90 b/src/hdg/elem_mat.f90 index d7fd7b25c..894bef4ed 100644 --- a/src/hdg/elem_mat.f90 +++ b/src/hdg/elem_mat.f90 @@ -285,7 +285,7 @@ SUBROUTINE Elem_Mat(td_iter) END DO !g1 END DO !g2 END DO !g3 - + ! Invert Dhat #ifdef VDM_ANALYTICAL ! Computes InvDhat via analytical expression (only works for Lagrange polynomials, hence the "analytical" @@ -359,14 +359,6 @@ SUBROUTINE Elem_Mat(td_iter) Smat_BC(:,:,iLocSide,iBCSide) = Smat(:,:,iLocSide,locBCSideID,ElemID) END DO END DO -! Fill ZeroPotentialSide Smat -IF (ZeroPotentialSideID.GT.0) THEN - locBCSideID = SideToElem(S2E_LOC_SIDE_ID,ZeroPotentialSideID) - ElemID = SideToElem(S2E_ELEM_ID,ZeroPotentialSideID) - DO iLocSide=1,6 - Smat_zeroPotential(:,:,iLocSide) = Smat(:,:,iLocSide,locBCSideID,ElemID) - END DO -END IF ! Fill Smat for PETSc with remaining DOFs DO iElem=1,PP_nElems DO iLocSide=1,6 @@ -377,6 +369,11 @@ SUBROUTINE Elem_Mat(td_iter) jSideID=ElemToSide(E2S_SIDE_ID,jLocSide,iElem) jPETScGlobal=PETScGlobal(jSideID) IF (iPETScGlobal.GT.jPETScGlobal) CYCLE + IF(SetZeroPotentialDOF.AND.(iPETScGlobal.EQ.0)) THEN + ! The first DOF is set to constant 0 -> lambda_{1,1} = 0 + Smat(:,1,jLocSide,iLocSide,iElem) = 0 + IF(jPETScGlobal.EQ.iPETScGlobal) Smat(1,1,jLocSide,iLocSide,iElem) = 1 + END IF PetscCallA(MatSetValuesBlocked(Smat_petsc,1,iPETScGlobal,1,jPETScGlobal,Smat(:,:,jLocSide,iLocSide,iElem),ADD_VALUES,ierr)) END DO END DO diff --git a/src/hdg/fillmortar_hdg.f90 b/src/hdg/fillmortar_hdg.f90 index 3a1ca87ea..b25250440 100644 --- a/src/hdg/fillmortar_hdg.f90 +++ b/src/hdg/fillmortar_hdg.f90 @@ -67,7 +67,6 @@ SUBROUTINE InitMortar_HDG() #if USE_PETSC USE MOD_HDG_Vars ,ONLY: SmallMortarType #if USE_MPI -USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_WORLD USE MOD_MPI ,ONLY: StartReceiveMPIDataInt,StartSendMPIDataInt,FinishExchangeMPIData USE MOD_MPI_Vars #endif /*USE_MPI*/ diff --git a/src/hdg/hdg.f90 b/src/hdg/hdg.f90 index 92454b3f2..b39d1196d 100644 --- a/src/hdg/hdg.f90 +++ b/src/hdg/hdg.f90 @@ -81,7 +81,6 @@ SUBROUTINE DefineParametersHDG() CALL prms%CreateIntOption( 'HDGSkipInit' ,'Number of time step iterations until the HDG solver is called (i.e. all intermediate calls are skipped) while time < HDGSkip_t0 (if HDGSkip > 0)', '0') CALL prms%CreateRealOption( 'HDGSkip_t0' ,'Time during which HDGSkipInit is used instead of HDGSkip (if HDGSkip > 0)', '0.') CALL prms%CreateLogicalOption('HDGDisplayConvergence' ,'Display divergence criteria: Iterations, RunTime and Residual', '.FALSE.') -CALL prms%CreateIntOption( 'HDGZeroPotentialDir' ,'Direction in which a Dirichlet condition with phi=0 is superimposed on the boundary conditions (1: x, 2: y, 3: z). The default chooses the direction automatically when no other Dirichlet boundary conditions are defined.','-1') CALL prms%CreateRealArrayOption( 'EPC-Resistance' , 'Vector (length corresponds to the number of EPC boundaries) with the resistance for each EPC in Ohm', no=0) #if defined(PARTICLES) CALL prms%CreateLogicalOption( 'UseBiasVoltage' , 'Activate usage of bias voltage adjustment (for specific boundaries only)', '.FALSE.') @@ -128,7 +127,6 @@ SUBROUTINE InitHDG() USE PETSc USE MOD_Mesh_Vars ,ONLY: nMPISides_YOUR #if USE_MPI -USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_WORLD USE MOD_MPI ,ONLY: StartReceiveMPIDataInt,StartSendMPIDataInt,FinishExchangeMPIData USE MOD_MPI_Vars #endif /*USE_MPI*/ @@ -148,6 +146,7 @@ SUBROUTINE InitHDG() INTEGER :: i,j,k,r,iElem,SideID INTEGER :: BCType,BCState REAL :: D(0:PP_N,0:PP_N) +INTEGER :: nDirichletBCsidesGlobal #if USE_PETSC PetscErrorCode :: ierr INTEGER :: iProc @@ -273,8 +272,21 @@ SUBROUTINE InitHDG() CALL InitBV() #endif /*defined(PARTICLES)*/ -! Check if zero potential must be set on a boundary (or periodic side) -CALL InitZeroPotential() +! Get the global number of Dirichlet boundaries. If there are none, the potential of a single DOF must be set. +#if USE_MPI + CALL MPI_ALLREDUCE(nDirichletBCsides , nDirichletBCsidesGlobal , 1 , MPI_INTEGER , MPI_MAX , MPI_COMM_PICLAS , IERROR) +#else + nDirichletBCsidesGlobal = nDirichletBCsides +#endif /*USE_MPI*/ +#if USE_PETSC +IF(nDirichletBCsidesGlobal.EQ.0) THEN +#else +IF(MPIroot .AND. (nDirichletBCsidesGlobal.EQ.0)) THEN +#endif + SetZeroPotentialDOF = .TRUE. +ELSE + SetZeroPotentialDOF = .FALSE. +END IF IF(nDirichletBCsides.GT.0)ALLOCATE(DirichletBC(nDirichletBCsides)) IF(nNeumannBCsides .GT.0)THEN @@ -321,8 +333,7 @@ SUBROUTINE InitHDG() END IF END DO nPETScUniqueSides = nSides-nDirichletBCSides-nMPISides_YOUR-nMortarMasterSides-nConductorBCsides -IF(ZeroPotentialSideID.GT.0) nPETScUniqueSides = nPETScUniqueSides - 1 -CALL MPI_ALLGATHER(nPETScUniqueSides,1,MPI_INTEGER,OffsetPETScSideMPI,1,MPI_INTEGER,MPI_COMM_WORLD,IERROR) +CALL MPI_ALLGATHER(nPETScUniqueSides,1,MPI_INTEGER,OffsetPETScSideMPI,1,MPI_INTEGER,MPI_COMM_PICLAS,IERROR) DO iProc=1, myrank OffsetPETScSide = OffsetPETScSide + OffsetPETScSideMPI(iProc) END DO @@ -333,9 +344,9 @@ SUBROUTINE InitHDG() ALLOCATE(PETScLocalToSideID(nPETScUniqueSides+nMPISides_YOUR)) PETScGlobal=-1 PETScLocalToSideID=-1 -PETScLocalID=0 ! = nSides-nDirichletBCSides (-ZeroPotentialSide) +PETScLocalID=0 ! = nSides-nDirichletBCSides DO SideID=1,nSides!-nMPISides_YOUR - IF((MaskedSide(SideID).GT.0).OR.(SideID.EQ.ZeroPotentialSideID)) CYCLE + IF(MaskedSide(SideID).GT.0) CYCLE PETScLocalID=PETScLocalID+1 PETScLocalToSideID(PETScLocalID)=SideID PETScGlobal(SideID)=PETScLocalID+OffsetPETScSide-1 ! PETSc arrays start at 0! @@ -430,10 +441,6 @@ SUBROUTINE InitHDG() #if USE_PETSC ALLOCATE(Smat_BC(nGP_face,nGP_face,6,nDirichletBCSides)) Smat_BC = 0. -IF(ZeroPotentialSideID.GT.0) THEN - ALLOCATE(Smat_zeroPotential(nGP_face,nGP_face,6)) - Smat_zeroPotential = 0. -END IF PetscCallA(MatCreate(PETSC_COMM_WORLD,Smat_petsc,ierr)) PetscCallA(MatSetBlockSize(Smat_petsc,nGP_face,ierr)) @@ -446,7 +453,7 @@ SUBROUTINE InitHDG() ! ALLOCATE(FPC%GroupGlobal(1:FPC%nFPCBounds)) ! FPC%GroupGlobal(1:FPC%nFPCBounds) = FPC%Group(1:FPC%nFPCBounds,3) ! ! TODO is this allreduce required? -! !CALL MPI_ALLREDUCE(FPC%Group(1:FPC%nFPCBounds,3),FPC%GroupGlobal(1:FPC%nFPCBounds), FPC%nFPCBounds, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_WORLD, IERROR) +! !CALL MPI_ALLREDUCE(FPC%Group(1:FPC%nFPCBounds,3),FPC%GroupGlobal(1:FPC%nFPCBounds), FPC%nFPCBounds, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_PICLAS, IERROR) ! nAffectedBlockSides = MAXVAL(FPC%GroupGlobal(:)) ! DEALLOCATE(FPC%GroupGlobal) ! nAffectedBlockSides = MAX(22,nAffectedBlockSides*6) @@ -526,130 +533,6 @@ SUBROUTINE InitHDG() END SUBROUTINE InitHDG -!=================================================================================================================================== -!> Check if any Dirichlet BCs are present (globally, not only on the local processor). -!> If there are none, an arbitrary potential is set at one of the boundaries to ensure -!> convergence of the HDG solver. This is required for setups where fully periodic and/or Neumann boundaries are solely used. -!> This only works for Cartesian meshes, i.e., that the boundary faces must be perpendicular to two of the three Cartesian axes -!=================================================================================================================================== -SUBROUTINE InitZeroPotential() -! MODULES -USE MOD_PreProc -USE MOD_Globals -USE MOD_HDG_Vars ,ONLY: ZeroPotentialSideID,HDGZeroPotentialDir -USE MOD_Mesh ,ONLY: GetMeshMinMaxBoundaries -USE MOD_Mesh_Vars ,ONLY: nBCs,BoundaryType,nSides,BC,xyzMinMax,NGeo,Face_xGP -USE MOD_ReadInTools ,ONLY: PrintOption,GETINT -#if USE_LOADBALANCE -USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance -#endif /*USE_LOADBALANCE*/ -IMPLICIT NONE -!----------------------------------------------------------------------------------------------------------------------------------! -! INPUT / OUTPUT VARIABLES -!----------------------------------------------------------------------------------------------------------------------------------- -! LOCAL VARIABLES -INTEGER :: SideID,BCAlpha,BCType,BCState,iBC,nZeroPotentialSides,nZeroPotentialSidesGlobal,ZeroPotentialDir -INTEGER :: nZeroPotentialSidesMax,BCSide -REAL,DIMENSION(3) :: x,v1,v2,v3 -REAL :: norm,I(3,3) -!=================================================================================================================================== -! Initialize variables -HDGZeroPotentialDir = GETINT('HDGZeroPotentialDir') -ZeroPotentialSideID = -1 -I(:,1) = (/1. , 0. , 0./) -I(:,2) = (/0. , 1. , 0./) -I(:,3) = (/0. , 0. , 1./) - -! Every processor has to check every BC -DO iBC=1,nBCs - BCType = BoundaryType(iBC,BC_TYPE) ! 1 - BCState = BoundaryType(iBC,BC_STATE) ! 2 - SELECT CASE(BCType) - CASE(1) ! periodic - ! do nothing - CASE(HDGDIRICHLETBCSIDEIDS) ! Dirichlet - ZeroPotentialSideID = 0 ! no zero potential required - EXIT ! as soon as one Dirichlet BC is found, no zero potential must be used - CASE(10,11) ! Neumann - ! do nothing - CASE(20) ! FPC - ! do nothing - CASE DEFAULT ! unknown BCType - CALL CollectiveStop(__STAMP__,' unknown BC Type in hdg.f90!',IntInfo=BCType) - END SELECT ! BCType -END DO - -! If a Dirichlet BC is found ZeroPotentialSideID is zero and the following is skipped -IF(ZeroPotentialSideID.EQ.-1)THEN - ! Check if the user has selected a specific direction - IF(HDGZeroPotentialDir.EQ.-1)THEN - ! Select the direction (x, y or z), which has the largest extent (to account for 1D and 2D setups for example) - CALL GetMeshMinMaxBoundaries() - - ! Calc max extents in each direction for comparison - x(1) = xyzMinMax(2)-xyzMinMax(1) - x(2) = xyzMinMax(4)-xyzMinMax(3) - x(3) = xyzMinMax(6)-xyzMinMax(5) - ZeroPotentialDir=MAXLOC(x,DIM=1) - ELSE - ZeroPotentialDir = HDGZeroPotentialDir - END IF ! HDGZeroPotentialDir.EQ.-1 - CALL PrintOption('Zero potential side activated in direction (1: x, 2: y, 3: z)','OUTPUT',IntOpt=ZeroPotentialDir) - - nZeroPotentialSides = 0 ! Initialize - DO SideID=1,nSides ! Periodic sides are not within the 1,nBCSides list ! - IF(MAXVAL(ABS(Face_xGP(:,:,:,SideID))).LE.0.) CYCLE ! slave sides - BCSide=BC(SideID) - IF(BCSide.EQ.0) CYCLE ! inner sides - BCType =BoundaryType(BCSide,BC_TYPE) - BCState=BoundaryType(BCSide,BC_STATE) - BCAlpha=BoundaryType(BCSide,BC_ALPHA) - IF(BCType.EQ.0) CYCLE ! skip inner sides - - ! Check if the normal vector of the face points in the direction (or negative direction) of the ZeroPotentialDir (tolerance 1e-5) - v1(:) = Face_xGP(1:3 , NGeo , 0 , SideID) - Face_xGP(1:3 , 0 , 0 , SideID) - v2(:) = Face_xGP(1:3 , 0 , NGeo , SideID) - Face_xGP(1:3 , 0 , 0 , SideID) - v3(:) = CROSSNORM(v1,v2) - norm = ABS(DOT_PRODUCT(I(:,ZeroPotentialDir),v3)) - IF(ALMOSTEQUALRELATIVE(norm, 1.0, 1E-5))THEN - ZeroPotentialSideID = SideID - nZeroPotentialSides = nZeroPotentialSides + 1 - END IF ! ALMOSTEQUALRELATIVE(norm, 1.0, 1E-5) - END DO - -#if USE_MPI - ! Combine number of found zero potential sides to make sure that at least one is found - IF(MPIroot)THEN - CALL MPI_REDUCE(nZeroPotentialSides , nZeroPotentialSidesGlobal , 1 , MPI_INTEGER , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) - CALL MPI_REDUCE(nZeroPotentialSides , nZeroPotentialSidesMax , 1 , MPI_INTEGER , MPI_MAX , 0 , MPI_COMM_WORLD , IERROR) - ELSE - CALL MPI_REDUCE(nZeroPotentialSides , 0 , 1 , MPI_INTEGER , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) - CALL MPI_REDUCE(nZeroPotentialSides , 0 , 1 , MPI_INTEGER , MPI_MAX , 0 , MPI_COMM_WORLD , IERROR) - END IF -#else - nZeroPotentialSidesGlobal = nZeroPotentialSides -#endif /*USE_MPI*/ - LBWRITE(UNIT_StdOut,'(A,I0)') " Found (global) number of zero potential sides: ", nZeroPotentialSidesMax - - ! Sanity checks for root - IF(MPIroot)THEN - ! 1) multiples sides found - IF(nZeroPotentialSidesMax.GT.1)THEN - LBWRITE(UNIT_StdOut,'(A)') " WARNING: Found more than 1 zero potential side on a proc and currently, only one can be considered." - LBWRITE(UNIT_StdOut,'(A,I0,A)') " WARNING: nZeroPotentialSidesGlobal: ", nZeroPotentialSidesMax, " (may lead to problems)" - END IF - - ! 2) no sides found - IF(nZeroPotentialSidesGlobal.EQ.0)THEN - WRITE(UNIT_StdOut,*) " Sanity check: this fails when the mesh is not Cartesian. This needs to be implemented if required." - CALL abort(__STAMP__,'Setup has no Dirichlet BCs and no zero potential sides where found.') - END IF - END IF -END IF ! ZeroPotentialSideID.EQ.0 - -END SUBROUTINE InitZeroPotential - - !=================================================================================================================================== !> Create containers and communicators for each floating boundary condition where impacting charges are accumulated. !> @@ -664,7 +547,7 @@ END SUBROUTINE InitZeroPotential !=================================================================================================================================== SUBROUTINE InitFPC() ! MODULES -USE MOD_Globals ! ,ONLY: MPIRoot,iError,myrank,UNIT_stdOut,MPI_COMM_WORLD +USE MOD_Globals ! ,ONLY: MPIRoot,iError,myrank,UNIT_stdOut,MPI_COMM_PICLAS USE MOD_Preproc USE MOD_Mesh_Vars ,ONLY: nBCs,BoundaryType USE MOD_Analyze_Vars ,ONLY: DoFieldAnalyze @@ -681,6 +564,8 @@ SUBROUTINE InitFPC() USE MOD_Particle_MPI_Vars ,ONLY: halo_eps USE MOD_Mesh_Vars ,ONLY: nElems, offsetElem #endif /*USE_MPI && defined(PARTICLES)*/ +USE MOD_Equation_Vars ,ONLY: IniExactFunc +USE MOD_Particle_Mesh_Vars ,ONLY: GEO IMPLICIT NONE ! INPUT / OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------! @@ -770,6 +655,26 @@ SUBROUTINE InitFPC() ALLOCATE(FPC%ChargeProc(1:FPC%nUniqueFPCBounds)) FPC%ChargeProc = 0. +! Set initial value depending on IniExactFunc +SELECT CASE (IniExactFunc) +CASE(800,900) ! Dielectric slab on electrode (left) with plasma between slab and other electrode opposite + ! Set initial value + FPC%Charge(1) = 1.0e-2*(GEO%ymaxglob-GEO%yminglob)*(GEO%zmaxglob-GEO%zminglob) ! C/m2 + FPC%Voltage(1) = 1.1293922903231239 ! V +CASE(801) ! Dielectric slab on electrode (left) with plasma between slab and other electrode opposite: 2D case + ! Set initial value + FPC%Charge(1) = 5e-11*(1.0 - 0.05) ! C/m2 + FPC%Charge(2) = 5e-11*(1.0 - 0.15) ! C/m2 + FPC%Charge(3) = 5e-11*(1.0 - 0.25) ! C/m2 + FPC%Charge(4) = 5e-11*(1.0 - 0.35) ! C/m2 + FPC%Charge(5) = 5e-11*(1.0 - 0.45) ! C/m2 + FPC%Charge(6) = 5e-11*(1.0 - 0.55) ! C/m2 + FPC%Charge(7) = 5e-11*(1.0 - 0.65) ! C/m2 + FPC%Charge(8) = 5e-11*(1.0 - 0.75) ! C/m2 + FPC%Charge(9) = 5e-11*(1.0 - 0.85) ! C/m2 + FPC%Charge(10) = 5e-11*(1.0 - 0.95) ! C/m2 +END SELECT + !! 3.) Create Mapping from field BC index to floating boundary condition BC index !ALLOCATE(FPC%BCIDToFPCBCID(nBCs)) !FPC%BCIDToFPCBCID = -1 @@ -881,7 +786,7 @@ SUBROUTINE InitFPC() FPC%COMM(iUniqueFPCBC)%ID=iUniqueFPCBC ! create new emission communicator for floating boundary condition communication. Pass MPI_INFO_NULL as rank to follow the original ordering - CALL MPI_COMM_SPLIT(MPI_COMM_WORLD, color, MPI_INFO_NULL, FPC%COMM(iUniqueFPCBC)%UNICATOR, iError) + CALL MPI_COMM_SPLIT(MPI_COMM_PICLAS, color, MPI_INFO_NULL, FPC%COMM(iUniqueFPCBC)%UNICATOR, iError) ! Find my rank on the shared communicator, comm size and proc name IF(BConProc(iUniqueFPCBC))THEN @@ -946,7 +851,7 @@ END SUBROUTINE InitFPC !=================================================================================================================================== SUBROUTINE InitEPC() ! MODULES -USE MOD_Globals ! ,ONLY: MPIRoot,iError,myrank,UNIT_stdOut,MPI_COMM_WORLD +USE MOD_Globals ! ,ONLY: MPIRoot,iError,myrank,UNIT_stdOut,MPI_COMM_PICLAS USE MOD_Preproc USE MOD_Mesh_Vars ,ONLY: nBCs,BoundaryType USE MOD_Analyze_Vars ,ONLY: DoFieldAnalyze @@ -1160,7 +1065,7 @@ SUBROUTINE InitEPC() ! Create new emission communicator for Electric potential boundary condition communication. ! Pass MPI_INFO_NULL as rank to follow the original ordering - CALL MPI_COMM_SPLIT(MPI_COMM_WORLD, color, MPI_INFO_NULL, EPC%COMM(iUniqueEPCBC)%UNICATOR, iError) + CALL MPI_COMM_SPLIT(MPI_COMM_PICLAS, color, MPI_INFO_NULL, EPC%COMM(iUniqueEPCBC)%UNICATOR, iError) ! Find my rank on the shared communicator, comm size and proc name IF(BConProc(iUniqueEPCBC))THEN @@ -1233,7 +1138,7 @@ SUBROUTINE InitBV() USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance #endif /*USE_LOADBALANCE*/ #if USE_MPI -USE MOD_Globals ,ONLY: IERROR,MPI_COMM_NULL,MPI_DOUBLE_PRECISION,MPI_COMM_WORLD,MPI_INFO_NULL,MPI_UNDEFINED,MPIRoot +USE MOD_Globals ,ONLY: IERROR,MPI_COMM_NULL,MPI_DOUBLE_PRECISION,MPI_COMM_PICLAS,MPI_INFO_NULL,MPI_UNDEFINED,MPIRoot USE MOD_Mesh_Vars ,ONLY: nBCSides,BC #endif /*USE_MPI*/ IMPLICIT NONE @@ -1246,9 +1151,9 @@ SUBROUTINE InitBV() ! ! 51: cos(wt) function with DC bias ! ! 52: cos(wt) function with DC bias + coupled power for AC potential adjustment INTEGER :: BCType,BVBoundaries,BCState,iBoundary -INTEGER :: SideID,iBC,iPBC +INTEGER :: iBC,iPBC #if USE_MPI -INTEGER :: color +INTEGER :: color,SideID LOGICAL :: BConProc #endif /*USE_MPI*/ !=================================================================================================================================== @@ -1334,7 +1239,7 @@ SUBROUTINE InitBV() BiasVoltage%COMM%ID = BVBoundaries ! Create new emission communicator for electric potential boundary condition communication. Pass MPI_INFO_NULL as rank to follow the original ordering -CALL MPI_COMM_SPLIT(MPI_COMM_WORLD, color, MPI_INFO_NULL, BiasVoltage%COMM%UNICATOR, iError) +CALL MPI_COMM_SPLIT(MPI_COMM_PICLAS, color, MPI_INFO_NULL, BiasVoltage%COMM%UNICATOR, iError) ! Find my rank on the shared communicator, comm size and process name IF(BConProc)THEN @@ -1904,7 +1809,7 @@ SUBROUTINE HDGLinear(time,U_out) KSPConvergedReason :: reason PetscInt :: iterations PetscReal :: petscnorm -INTEGER :: ElemID,iBCSide,locBCSideID, PETScLocalID +INTEGER :: ElemID,iBCSide,PETScLocalID INTEGER :: PETScID_start, PETScID_stop REAL :: timeStartPiclas,timeEndPiclas REAL :: RHS_conductor(nGP_face) @@ -2002,7 +1907,7 @@ SUBROUTINE HDGLinear(time,U_out) #endif ! Floating boundary BCs -#if USE_PETSC && defined(PARTICLES) +#if USE_PETSC IF(UseFPC)THEN #if USE_MPI ! Communicate the accumulated charged on each BC to all processors on the communicator @@ -2021,10 +1926,10 @@ SUBROUTINE HDGLinear(time,U_out) ! Apply charge to RHS, which this is done below: RHS_conductor(1)=FPC%Charge(iUniqueFPCBC)/eps0 END IF ! UseFPC -#endif /*USE_PETSC && defined(PARTICLES)*/ +#endif /*USE_PETSC*/ - ! Check if zero potential sides are present - IF(ZeroPotentialSideID.GT.0) lambda(iVar,:,ZeroPotentialSideID) = ZeroPotentialValue + ! Set potential to zero + IF(SetZeroPotentialDOF) lambda(iVar,1,1) = 0. END DO !volume source (volume RHS of u system) @@ -2087,19 +1992,6 @@ SUBROUTINE HDGLinear(time,U_out) RHS_face(1,:,SideID),1) END DO END DO -!!!! add ZeroPotentialSide -IF(ZeroPotentialSideID.GT.0)THEN - locBCSideID = SideToElem(S2E_LOC_SIDE_ID,ZeroPotentialSideID) - ElemID = SideToElem(S2E_ELEM_ID,ZeroPotentialSideID) - DO iLocSide=1,6 - SideID = ElemToSide(E2S_SIDE_ID,iLocSide,ElemID) - IF(PETScGlobal(SideID).EQ.-1) CYCLE - CALL DGEMV('N',nGP_face,nGP_face,-1., & - Smat_zeroPotential(:,:,iLocSide), nGP_face, & - lambda(1,:,ZeroPotentialSideID),1,1.,& !add to RHS_face - RHS_face(1,:,SideID),1) - END DO -END IF #endif #if (PP_nVar!=1) @@ -2149,6 +2041,12 @@ SUBROUTINE HDGLinear(time,U_out) PetscCallA(VecSetValuesBlocked(RHS_petsc,1,nPETScUniqueSidesGlobal-1-FPC%nUniqueFPCBounds+iUniqueFPCBC,RHS_conductor,INSERT_VALUES,ierr)) END DO !iUniqueFPCBC = 1, FPC%nUniqueFPCBounds END IF ! MPIRoot + + ! Reset the RHS of the first DOF if ZeroPotential must be set + IF(MPIroot .AND. SetZeroPotentialDOF) THEN + PetscCallA(VecSetValue(RHS_petsc,0,0,INSERT_VALUES,ierr)) + END IF + PetscCallA(VecAssemblyBegin(RHS_petsc,ierr)) PetscCallA(VecAssemblyEnd(RHS_petsc,ierr)) @@ -2720,7 +2618,7 @@ SUBROUTINE CheckNonLinRes(RHS,lambda,converged,Norm_R2) #if USE_MPI IF(MPIroot) converged=(Norm_R2.LT.EpsNonLinear**2) - CALL MPI_BCAST(converged,1,MPI_LOGICAL,0,MPI_COMM_WORLD,iError) + CALL MPI_BCAST(converged,1,MPI_LOGICAL,0,MPI_COMM_PICLAS,iError) #else converged=(Norm_R2.LT.EpsNonLinear**2) #endif /*USE_MPI*/ @@ -2804,14 +2702,14 @@ SUBROUTINE CG_solver(RHS,lambda,iVar) IF(useRelativeAbortCrit)THEN #if USE_MPI IF(MPIroot) converged=(Norm_R2.LT.1e-16) - CALL MPI_BCAST(converged,1,MPI_LOGICAL,0,MPI_COMM_WORLD,iError) + CALL MPI_BCAST(converged,1,MPI_LOGICAL,0,MPI_COMM_PICLAS,iError) #else converged=(Norm_R2.LT.1e-16) #endif /*USE_MPI*/ ELSE #if USE_MPI IF(MPIroot) converged=(Norm_R2.LT.EpsCG**2) - CALL MPI_BCAST(converged,1,MPI_LOGICAL,0,MPI_COMM_WORLD,iError) + CALL MPI_BCAST(converged,1,MPI_LOGICAL,0,MPI_COMM_PICLAS,iError) #else converged=(Norm_R2.LT.EpsCG**2) #endif /*USE_MPI*/ @@ -2873,7 +2771,7 @@ SUBROUTINE CG_solver(RHS,lambda,iVar) CALL SYSTEM_CLOCK(count=CounterStart) #endif /*defined(MEASURE_MPI_WAIT)*/ - CALL MPI_BCAST(converged,1,MPI_LOGICAL,0,MPI_COMM_WORLD,iError) + CALL MPI_BCAST(converged,1,MPI_LOGICAL,0,MPI_COMM_PICLAS,iError) #if defined(MEASURE_MPI_WAIT) CALL SYSTEM_CLOCK(count=CounterEnd, count_rate=Rate) @@ -2966,7 +2864,7 @@ END SUBROUTINE DisplayConvergence SUBROUTINE EvalResidual(RHS,lambda,R,iVar) ! MODULES USE MOD_Globals -USE MOD_HDG_Vars ,ONLY: nGP_face,nDirichletBCSides,DirichletBC,ZeroPotentialSideID,ZeroPotentialValue +USE MOD_HDG_Vars ,ONLY: nGP_face,nDirichletBCSides,DirichletBC,SetZeroPotentialDOF USE MOD_Mesh_Vars ,ONLY: nSides IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -2999,8 +2897,8 @@ SUBROUTINE EvalResidual(RHS,lambda,R,iVar) R(:,DirichletBC(BCsideID))=0. END DO ! SideID=1,nSides - ! Set potential to zero - IF(ZeroPotentialSideID.GT.0) R(:,ZeroPotentialSideID)= 0. + ! Set residual to zero + IF(SetZeroPotentialDOF) R(1,1) = 0. #if (PP_nVar!=1) END IF @@ -3022,7 +2920,7 @@ END SUBROUTINE EvalResidual SUBROUTINE MatVec(lambda, mv, iVar) ! MODULES USE MOD_Globals -USE MOD_HDG_Vars ,ONLY: Smat,nGP_face,nDirichletBCSides,DirichletBC,ZeroPotentialSideID,ZeroPotentialValue +USE MOD_HDG_Vars ,ONLY: Smat,nGP_face,nDirichletBCSides,DirichletBC,SetZeroPotentialDOF USE MOD_Mesh_Vars ,ONLY: nSides, SideToElem, ElemToSide, nMPIsides_YOUR USE MOD_FillMortar_HDG ,ONLY: BigToSmallMortar_HDG,SmallToBigMortar_HDG #if USE_MPI @@ -3159,13 +3057,13 @@ SUBROUTINE MatVec(lambda, mv, iVar) IF (iVar.EQ.4) THEN #endif -!set mv on Dirichlet BC to zero! -DO BCsideID=1,nDirichletBCSides - mv(:,DirichletBC(BCsideID))=0. -END DO ! SideID=1,nSides + !set mv on Dirichlet BC to zero! + DO BCsideID=1,nDirichletBCSides + mv(:,DirichletBC(BCsideID))=0. + END DO ! SideID=1,nSides ! Set potential to zero - IF(ZeroPotentialSideID.GT.0) mv(:,ZeroPotentialSideID) = 0. + IF(SetZeroPotentialDOF) mv(1,1) = 0. #if (PP_nVar!=1) END IF @@ -3238,7 +3136,7 @@ SUBROUTINE VectorDotProduct(dim1,A,B,Resu) #if USE_MPI ResuSend=Resu - CALL MPI_ALLREDUCE(ResuSend,Resu,1,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_WORLD,iError) + CALL MPI_ALLREDUCE(ResuSend,Resu,1,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_PICLAS,iError) #endif #if defined(MEASURE_MPI_WAIT) @@ -3392,14 +3290,13 @@ END SUBROUTINE RestartHDG !=================================================================================================================================== SUBROUTINE FinalizeHDG() ! MODULES -USE MOD_globals +USE MOD_Globals USE MOD_HDG_Vars #if USE_PETSC USE petsc #endif #if USE_LOADBALANCE USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance,UseH5IOLoadBalance -USE MOD_HDG_Vars ,ONLY: lambda, nGP_face USE MOD_Particle_Mesh_Vars ,ONLY: ElemInfo_Shared USE MOD_Mesh_Vars ,ONLY: nElems,offsetElem,nSides,SideToNonUniqueGlobalSide USE MOD_Mesh_Tools ,ONLY: LambdaSideToMaster,GetMasteriLocSides @@ -3416,6 +3313,9 @@ SUBROUTINE FinalizeHDG() INTEGER :: NonUniqueGlobalSideID INTEGER :: iSide #endif /*USE_LOADBALANCE*/ +#if USE_MPI +INTEGER :: iBC +#endif /*USE_MPI*/ !=================================================================================================================================== HDGInitIsDone = .FALSE. #if USE_PETSC @@ -3427,7 +3327,6 @@ SUBROUTINE FinalizeHDG() SDEALLOCATE(PETScGlobal) SDEALLOCATE(PETScLocalToSideID) SDEALLOCATE(Smat_BC) -SDEALLOCATE(Smat_zeroPotential) SDEALLOCATE(SmallMortarType) #endif SDEALLOCATE(NonlinVolumeFac) @@ -3475,6 +3374,9 @@ SUBROUTINE FinalizeHDG() SDEALLOCATE(FPC%VoltageProc) SDEALLOCATE(FPC%ChargeProc) #if USE_MPI +DO iBC = 1, FPC%nUniqueFPCBounds + IF(FPC%COMM(iBC)%UNICATOR.NE.MPI_COMM_NULL) CALL MPI_COMM_FREE(FPC%COMM(iBC)%UNICATOR,iERROR) +END DO SDEALLOCATE(FPC%COMM) #endif /*USE_MPI*/ @@ -3498,7 +3400,14 @@ SUBROUTINE FinalizeHDG() SDEALLOCATE(EPC%VoltageProc) SDEALLOCATE(EPC%ChargeProc) #if USE_MPI +DO iBC = 1, EPC%nUniqueEPCBounds + IF(EPC%COMM(iBC)%UNICATOR.NE.MPI_COMM_NULL) CALL MPI_COMM_FREE(EPC%COMM(iBC)%UNICATOR,iERROR) +END DO SDEALLOCATE(EPC%COMM) +#if defined(PARTICLES) +IF(BiasVoltage%COMM%UNICATOR.NE.MPI_COMM_NULL) CALL MPI_COMM_FREE(BiasVoltage%COMM%UNICATOR,iERROR) +IF(CPPCOMM%UNICATOR.NE.MPI_COMM_NULL) CALL MPI_COMM_FREE(CPPCOMM%UNICATOR,iERROR) +#endif /*defined(PARTICLES)*/ #endif /*USE_MPI*/ #if USE_LOADBALANCE @@ -3531,4 +3440,4 @@ SUBROUTINE FinalizeHDG() END SUBROUTINE FinalizeHDG -END MODULE MOD_HDG \ No newline at end of file +END MODULE MOD_HDG diff --git a/src/hdg/hdg_vars.f90 b/src/hdg/hdg_vars.f90 index 1c1d83384..0e00f127b 100644 --- a/src/hdg/hdg_vars.f90 +++ b/src/hdg/hdg_vars.f90 @@ -19,6 +19,9 @@ !=================================================================================================================================== MODULE MOD_HDG_Vars ! MODULES +#if USE_MPI +USE MOD_Globals +#endif /*USE_MPI*/ #if USE_PETSC USE PETSc #endif @@ -46,11 +49,10 @@ MODULE MOD_HDG_Vars VecScatter :: scatter_conductors_petsc IS :: idx_local_conductors_petsc IS :: idx_global_conductors_petsc -INTEGER,ALLOCATABLE :: PETScGlobal(:) !< PETScGlobal(SideID) maps the local SideID to global PETScSideID +INTEGER,ALLOCATABLE :: PETScGlobal(:) !< PETScGlobal(SideID) maps the local SideID to global PETScSideID INTEGER,ALLOCATABLE :: PETScLocalToSideID(:) !< PETScLocalToSideID(PETScLocalSideID) maps the local PETSc side to SideID REAL,ALLOCATABLE :: Smat_BC(:,:,:,:) !< side to side matrix for dirichlet (D) BCs, (ngpface,ngpface,6Sides,DSides) -REAL,ALLOCATABLE :: Smat_zeroPotential(:,:,:) !< side to side matrix for zero potential Side, (ngpface,ngpface,6Sides) -INTEGER :: nPETScSides !< nSides - nDirichletSides - nZeroPotentialSides +INTEGER :: nPETScSides !< nSides - nDirichletSides INTEGER :: nPETScUniqueSides !< nPETScSides - nMPISides_YOUR INTEGER :: nPETScUniqueSidesGlobal #endif @@ -71,13 +73,9 @@ MODULE MOD_HDG_Vars REAL,ALLOCATABLE :: qn_face(:,:,:) !< for Neumann BC REAL,ALLOCATABLE :: qn_face_MagStat(:,:,:) !< for Neumann BC INTEGER :: nDirichletBCsides -INTEGER :: ZeroPotentialSideID !< SideID, where the solution is set zero to enforce convergence -REAL,PARAMETER :: ZeroPotentialValue=0. !< This can be set to an arbitrary value (in the range of the potential solution) -INTEGER :: HDGZeroPotentialDir !< Direction in which a Dirichlet condition with phi=0 is superimposed on the boundary - !< conditions. Default chooses the direction automatically when no other Dirichlet - !< boundary conditions are defined. INTEGER :: nNeumannBCsides INTEGER :: nConductorBCsides !< Number of processor-local sides that are conductors (FPC) in [1:nBCSides] +LOGICAL :: SetZeroPotentialDOF !< Flag to set a single DOF, if only periodic and Neumann boundaries are present INTEGER,ALLOCATABLE :: ConductorBC(:) INTEGER,ALLOCATABLE :: DirichletBC(:) INTEGER,ALLOCATABLE :: NeumannBC(:) @@ -161,15 +159,11 @@ MODULE MOD_HDG_Vars #if USE_MPI TYPE tMPIGROUP - INTEGER :: ID !< MPI communicator ID - INTEGER :: UNICATOR !< MPI communicator for floating boundary condition - INTEGER :: Request !< MPI request for asynchronous communication - INTEGER :: nProcs !< number of MPI processes part of the FPC group - INTEGER :: nProcsWithSides !< number of MPI processes part of the FPC group and actual FPC sides - INTEGER :: MyRank !< MyRank of PartMPIVAR%COMM - LOGICAL :: MPIRoot !< Root, MPIRank=0 - INTEGER,ALLOCATABLE :: GroupToComm(:) !< list containing the rank in PartMPI%COMM - INTEGER,ALLOCATABLE :: CommToGroup(:) !< list containing the rank in PartMPI%COMM + INTEGER :: ID !< MPI communicator ID + INTEGER :: UNICATOR=MPI_COMM_NULL !< MPI communicator for floating boundary condition + INTEGER :: nProcs !< number of MPI processes part of the FPC group + INTEGER :: nProcsWithSides !< number of MPI processes part of the FPC group and actual FPC sides + INTEGER :: MyRank !< MyRank within communicator END TYPE #endif /*USE_MPI*/ diff --git a/src/init/define_parameters_init.f90 b/src/init/define_parameters_init.f90 index 800065b9a..6371741dc 100644 --- a/src/init/define_parameters_init.f90 +++ b/src/init/define_parameters_init.f90 @@ -80,10 +80,15 @@ SUBROUTINE InitDefineParameters() USE MOD_Particle_TimeStep ,ONLY: DefineParametersVariableTimeStep USE MOD_DSMC_Symmetry ,ONLY: DefineParametersParticleSymmetry USE MOD_SuperB_Init ,ONLY: DefineParametersSuperB +USE MOD_RayTracing_Init ,ONLY: DefineParametersRayTracing #if USE_MPI USE mod_readIMD ,ONLY: DefineParametersReadIMDdata #endif #endif +#if (PP_TimeDiscMethod==600) +USE MOD_RadiationTrans_Init ,ONLY: DefineParametersRadiationTrans +USE MOD_Radiation_Init ,ONLY: DefineParametersRadiation +#endif !----------------------------------------------------------------------------------------------------------------------------------! ! Insert modules here !----------------------------------------------------------------------------------------------------------------------------------! @@ -124,6 +129,7 @@ SUBROUTINE InitDefineParameters() CALL DefineParametersAnalyze() CALL DefineParametersRecordPoints() #ifdef PARTICLES +CALL DefineParametersRayTracing() CALL DefineParametersSuperB() CALL DefineParametersParticles() CALL DefineParametersParticleEmission() @@ -149,6 +155,10 @@ SUBROUTINE InitDefineParameters() #if (PP_TimeDiscMethod==400) CALL DefineParametersBGK() #endif +#if (PP_TimeDiscMethod==600) +CALL DefineParametersRadiation() +CALL DefineParametersRadiationTrans() +#endif CALL DefineParametersSurfModel() CALL DefineParametersSurfModelAnalyze() #if USE_MPI && defined(PARTICLES) diff --git a/src/init/piclas_init.f90 b/src/init/piclas_init.f90 index 1727796d6..3d2c40383 100644 --- a/src/init/piclas_init.f90 +++ b/src/init/piclas_init.f90 @@ -43,7 +43,8 @@ SUBROUTINE DefineParametersPiclas() CALL prms%CreateIntOption( 'TimeStampLength' , 'Length of the floating number time stamp' , '21') #ifdef PARTICLES -CALL prms%CreateLogicalOption( 'UseDSMC' , "Flag for using DSMC in Calculation" , '.FALSE.') +CALL prms%CreateLogicalOption( 'UseDSMC' , "Flag for using DSMC methods" , '.FALSE.') +CALL prms%CreateLogicalOption( 'UseRayTracing' , "Flag for using ray tracing tools" , '.FALSE.') #endif END SUBROUTINE DefineParametersPiclas @@ -84,8 +85,6 @@ SUBROUTINE InitPiclas(IsLoadBalance) #endif /*USE_MPI*/ #ifdef PARTICLES USE MOD_DSMC_Vars ,ONLY: UseDSMC -USE MOD_Particle_Vars ,ONLY: UseVarTimeStep, VarTimeStep -USE MOD_Particle_TimeStep ,ONLY: InitPartTimeStep USE MOD_ParticleInit ,ONLY: InitParticleGlobals,InitParticles USE MOD_TTMInit ,ONLY: InitTTM,InitIMD_TTM_Coupling USE MOD_TTM_Vars ,ONLY: DoImportTTMFile @@ -93,7 +92,6 @@ SUBROUTINE InitPiclas(IsLoadBalance) USE MOD_SurfaceModel_Analyze ,ONLY: InitSurfModelAnalyze USE MOD_Particle_MPI ,ONLY: InitParticleMPI USE MOD_DSMC_Symmetry ,ONLY: Init_Symmetry -USE MOD_PICDepo_Method ,ONLY: InitDepositionMethod #if USE_MPI USE mod_readIMD ,ONLY: initReadIMDdata,read_IMD_results #endif /* USE_MPI */ @@ -104,6 +102,10 @@ SUBROUTINE InitPiclas(IsLoadBalance) #if USE_HDG USE MOD_HDG ,ONLY: InitHDG #endif +#if (PP_TimeDiscMethod==600) +USE MOD_RadiationTrans_Init ,ONLY: InitRadiationTransport +USE MOD_Radiation_Init ,ONLY: InitRadiation +#endif USE MOD_Interfaces ,ONLY: InitInterfaces USE MOD_ReadInTools ,ONLY: GETLOGICAL,GETREALARRAY,GETINT USE MOD_TimeDisc_Vars ,ONLY: TEnd @@ -153,17 +155,7 @@ SUBROUTINE InitPiclas(IsLoadBalance) END IF #ifdef PARTICLES -!--- Variable time step -VarTimeStep%UseLinearScaling = GETLOGICAL('Part-VariableTimeStep-LinearScaling') -VarTimeStep%UseDistribution = GETLOGICAL('Part-VariableTimeStep-Distribution') -IF (VarTimeStep%UseLinearScaling.OR.VarTimeStep%UseDistribution) THEN - UseVarTimeStep = .TRUE. - IF(.NOT.IsLoadBalance) CALL InitPartTimeStep() -ELSE - UseVarTimeStep = .FALSE. -END IF -CALL InitParticleGlobals() -CALL InitDepositionMethod() +CALL InitParticleGlobals(IsLoadBalance) #endif CALL InitMesh(2) @@ -198,6 +190,11 @@ SUBROUTINE InitPiclas(IsLoadBalance) CALL InitHDG() ! Hybridizable Discontinuous Galerkin Method (HDGSEM) #endif +#if (PP_TimeDiscMethod==600) +CALL InitRadiation() +CALL InitRadiationTransport() +#endif + #ifdef PARTICLES ! Old IMD format CALL InitTTM() ! FD grid based data from a Two-Temperature Model (TTM) from Molecular Dynamics (MD) Code IMD @@ -259,6 +256,7 @@ SUBROUTINE FinalizePiclas(IsLoadBalance) USE MOD_MPI_Shared ,ONLY: FinalizeMPIShared #endif /*USE_MPI*/ #ifdef PARTICLES +USE MOD_RayTracing_Init ,ONLY: FinalizeRayTracing USE MOD_Particle_Surfaces ,ONLY: FinalizeParticleSurfaces USE MOD_InitializeBackgroundField ,ONLY: FinalizeBackGroundField USE MOD_SuperB_Init ,ONLY: FinalizeSuperB @@ -287,10 +285,18 @@ SUBROUTINE FinalizePiclas(IsLoadBalance) #if USE_MPI USE MOD_Particle_MPI ,ONLY: FinalizeParticleMPI USE MOD_Particle_MPI_Vars ,ONLY: ParticleMPIInitisdone +#if defined(MEASURE_MPI_WAIT) +USE MOD_MPI ,ONLY: OutputMPIW8Time +#endif /*defined(MEASURE_MPI_WAIT)*/ #endif /*USE_MPI*/ #endif /*PARTICLES*/ USE MOD_IO_HDF5 ,ONLY: FinalizeElemData,ElementOut USE MOD_TimeDiscInit ,ONLY: FinalizeTimeDisc +#if (PP_TimeDiscMethod==600) +USE MOD_Radiation_Init ,ONLY: FinalizeRadiation +USE MOD_RadiationTrans_Init ,ONLY: FinalizeRadiationTransport +USE MOD_Photon_Tracking ,ONLY: FinalizePhotonSurfSample +#endif !----------------------------------------------------------------------------------------------------------------------------------! IMPLICIT NONE ! INPUT VARIABLES @@ -323,6 +329,7 @@ SUBROUTINE FinalizePiclas(IsLoadBalance) CALL FinalizeMesh() CALL FinalizeMortar() #ifdef PARTICLES +CALL FinalizeRayTracing() CALL FinalizeSurfaceModel() CALL FinalizeSurfaceModelAnalyze() CALL FinalizeParticleBoundarySampling() @@ -360,6 +367,12 @@ SUBROUTINE FinalizePiclas(IsLoadBalance) ParticleMPIInitIsDone=.FALSE. #endif /*USE_MPI*/ +#if (PP_TimeDiscMethod==600) +CALL FinalizeRadiation() +CALL FinalizeRadiationTransport() +CALL FinalizePhotonSurfSample() +#endif + CALL FinalizeTTM() ! FD grid based data from a Two-Temperature Model (TTM) from Molecular Dynamics (MD) Code IMD #endif /*PARTICLES*/ @@ -380,6 +393,13 @@ SUBROUTINE FinalizePiclas(IsLoadBalance) #if USE_MPI ! Free the communicators! CALL FinalizeMPIShared() +#if defined(MEASURE_MPI_WAIT) + ! Collect the MPI_WAIT() over all procs and output + IF(nProcessors.GT.1) CALL OutputMPIW8Time() +#endif /*defined(MEASURE_MPI_WAIT)*/ + ! Free the last communicator after OutputMPIW8Time + CALL MPI_BARRIER (MPI_COMM_PICLAS,iError) + IF(MPI_COMM_PICLAS.NE.MPI_COMM_NULL) CALL MPI_COMM_FREE(MPI_COMM_PICLAS,IERROR) #endif /*USE_MPI*/ ELSE CALL DisplaySimulationTime(Time, StartTime, 'RUNNING') diff --git a/src/interfaces/interfaces.f90 b/src/interfaces/interfaces.f90 index 868e33f6d..589462382 100644 --- a/src/interfaces/interfaces.f90 +++ b/src/interfaces/interfaces.f90 @@ -64,14 +64,14 @@ SUBROUTINE InitInterfaces !=================================================================================================================================== !> Check every face and set the correct identifier for selecting the corresponding Riemann solver !> possible connections are (Master <-> Slave direction is important): -!> - vaccuum <-> vacuum : RIEMANN_VACUUM = 0 +!> - vacuum <-> vacuum : RIEMANN_VACUUM = 0 !> - PML <-> vacuum : RIEMANN_PML = 1 !> - PML <-> PML : RIEMANN_PML = 1 !> - dielectric <-> dielectric : RIEMANN_DIELECTRIC = 2 !> - dielectric -> vacuum : RIEMANN_DIELECTRIC2VAC = 3 ! for conservative fluxes (one flux) -!> - vacuum -> dielectri : RIEMANN_VAC2DIELECTRIC = 4 ! for conservative fluxes (one flux) +!> - vacuum -> dielectric : RIEMANN_VAC2DIELECTRIC = 4 ! for conservative fluxes (one flux) !> - dielectric -> vacuum : RIEMANN_DIELECTRIC2VAC_NC = 5 ! for non-conservative fluxes (two fluxes) -!> - vacuum -> dielectri : RIEMANN_VAC2DIELECTRIC_NC = 6 ! for non-conservative fluxes (two fluxes) +!> - vacuum -> dielectric : RIEMANN_VAC2DIELECTRIC_NC = 6 ! for non-conservative fluxes (two fluxes) !=================================================================================================================================== ! MODULES USE MOD_globals @@ -128,29 +128,53 @@ SUBROUTINE InitInterfaces ! b) - dielectric <-> dielectric : RIEMANN_DIELECTRIC = 2 ! a1) - dielectric -> vacuum : RIEMANN_DIELECTRIC2VAC = 3 or 5 (when using non-conservative fluxes) ! a2) - vacuum -> dielectric : RIEMANN_VAC2DIELECTRIC = 4 or 6 (when using non-conservative fluxes) + ! am1) - vacuum -> dielectric mortar : RIEMANN_VAC2DIELECTRIC = 4 or 6 (when using non-conservative fluxes) + ! am2) - dielectric -> vacuum mortar : RIEMANN_DIELECTRIC2VAC = 3 or 5 (when using non-conservative fluxes) IF(DoDielectric) THEN IF (isDielectricFace(SideID))THEN ! 1.) RiemannDielectric IF(isDielectricInterFace(SideID))THEN ! a) physical <-> dielectric region: for Riemann solver, select A+ and A- as functions of f(Eps0,Mu0) or f(EpsR,MuR) ElemID = SideToElem(S2E_ELEM_ID,SideID) ! get master element ID for checking if it is in a physical or dielectric region - IF(MortarType(1,SideID).GE.0) CALL abort(__STAMP__,'Mortars not fully implemented for dielectric <-> vacuum interfaces') IF(ElemID.EQ.-1) THEN - InterfaceRiemann(SideID)=-1 - CYCLE ! skip - END IF - IF(isDielectricElem(ElemID))THEN - ! a1) master is DIELECTRIC and slave PHYSICAL - IF(DielectricFluxNonConserving)THEN ! use one flux (conserving) or two fluxes (non-conserving) at the interface - InterfaceRiemann(SideID)=RIEMANN_DIELECTRIC2VAC_NC ! use two different Riemann solvers + IF(MortarType(1,SideID).EQ.0) THEN + ! small mortar slave sides have no corresponding master element + IF(SideToElem(S2E_NB_ELEM_ID,SideID).GT.0) THEN + IF(isDielectricElem(SideToElem(S2E_NB_ELEM_ID,SideID)))THEN + ! am1) big elem is PHYSICAL and small slave DIELECTRIC + IF(DielectricFluxNonConserving)THEN + InterfaceRiemann(SideID)=RIEMANN_VAC2DIELECTRIC_NC ! use two different Riemann solvers + ELSE + InterfaceRiemann(SideID)=RIEMANN_VAC2DIELECTRIC ! A+(EpsR,MuR) and A-(Eps0,Mu0) + END IF + ELSE + ! am2) big elem is DIELECTRIC and small slave PHYSICAL + IF(DielectricFluxNonConserving)THEN ! use one flux (conserving) or two fluxes (non-conserving) at the interface + InterfaceRiemann(SideID)=RIEMANN_DIELECTRIC2VAC_NC ! use two different Riemann solvers + ELSE + InterfaceRiemann(SideID)=RIEMANN_DIELECTRIC2VAC ! A+(Eps0,Mu0) and A-(EpsR,MuR) + END IF + END IF + ELSE + InterfaceRiemann(SideID)=-1 + END IF ELSE - InterfaceRiemann(SideID)=RIEMANN_DIELECTRIC2VAC ! A+(Eps0,Mu0) and A-(EpsR,MuR) + InterfaceRiemann(SideID)=-1 END IF ELSE - ! a2) master is PHYSICAL and slave DIELECTRIC - IF(DielectricFluxNonConserving)THEN - InterfaceRiemann(SideID)=RIEMANN_VAC2DIELECTRIC_NC ! use two different Riemann solvers + IF(isDielectricElem(ElemID))THEN + ! a1) master is DIELECTRIC and slave PHYSICAL + IF(DielectricFluxNonConserving)THEN ! use one flux (conserving) or two fluxes (non-conserving) at the interface + InterfaceRiemann(SideID)=RIEMANN_DIELECTRIC2VAC_NC ! use two different Riemann solvers + ELSE + InterfaceRiemann(SideID)=RIEMANN_DIELECTRIC2VAC ! A+(Eps0,Mu0) and A-(EpsR,MuR) + END IF ELSE - InterfaceRiemann(SideID)=RIEMANN_VAC2DIELECTRIC ! A+(EpsR,MuR) and A-(Eps0,Mu0) + ! a2) master is PHYSICAL and slave DIELECTRIC + IF(DielectricFluxNonConserving)THEN + InterfaceRiemann(SideID)=RIEMANN_VAC2DIELECTRIC_NC ! use two different Riemann solvers + ELSE + InterfaceRiemann(SideID)=RIEMANN_VAC2DIELECTRIC ! A+(EpsR,MuR) and A-(Eps0,Mu0) + END IF END IF END IF ELSE @@ -822,9 +846,9 @@ SUBROUTINE CountAndCreateMappings(TypeName,& END DO sumGlobalFaces = 0 sumGlobalInterFaces = 0 - CALL MPI_REDUCE(nElems ,nGlobalSpecialElems,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_WORLD,iError) - CALL MPI_REDUCE(nMasterfaces ,nGlobalFaces ,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_WORLD,IERROR) - CALL MPI_REDUCE(nMasterInterFaces,nGlobalInterfaces ,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_WORLD,IERROR) + CALL MPI_REDUCE(nElems ,nGlobalSpecialElems,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,iError) + CALL MPI_REDUCE(nMasterfaces ,nGlobalFaces ,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) + CALL MPI_REDUCE(nMasterInterFaces,nGlobalInterfaces ,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) #else nGlobalSpecialElems = nElems sumGlobalFaces = nFaces diff --git a/src/interpolation/interpolation.f90 b/src/interpolation/interpolation.f90 index 3f61db08b..2d2567e96 100644 --- a/src/interpolation/interpolation.f90 +++ b/src/interpolation/interpolation.f90 @@ -46,10 +46,6 @@ MODULE MOD_Interpolation MODULE PROCEDURE GetNodesAndWeights END INTERFACE -INTERFACE GetVandermonde - MODULE PROCEDURE GetVandermonde -END INTERFACE - INTERFACE GetDerivativeMatrix MODULE PROCEDURE GetDerivativeMatrix END INTERFACE @@ -166,7 +162,7 @@ SUBROUTINE InitInterpolation(NIn,NAnalyzeIn) END SUBROUTINE InitInterpolation -SUBROUTINE InitInterpolationBasis(N_in, xGP ,wGP, wBary ,L_Minus ,L_Plus , L_PlusMinus,swGP, wGPSurf, Vdm_Leg ,sVdm_Leg) +SUBROUTINE InitInterpolationBasis(N_in, xGP ,wGP, wBary ,L_Minus ,L_Plus , L_PlusMinus,swGP, wGPSurf, Vdm_Leg ,sVdm_Leg, NodeType_in) !============================================================================================================================ ! Initialize basis for Gauss-points of order N. ! Calculate positions of Gauss-points, integration weights and barycentric weights. Prepare basis evaluation at -1 and +1. @@ -192,6 +188,7 @@ SUBROUTINE InitInterpolationBasis(N_in, xGP ,wGP, wBary ,L_Minus ,L_Plus , L_Plu REAL,ALLOCATABLE,DIMENSION(:,:),INTENT(OUT),OPTIONAL:: wGPSurf !< Vandermonde Nodal->Modal REAL,ALLOCATABLE,DIMENSION(:,:),INTENT(OUT),OPTIONAL:: Vdm_Leg !< Vandermonde Nodal->Modal REAL,ALLOCATABLE,DIMENSION(:,:),INTENT(OUT),OPTIONAL:: sVdm_Leg !< Vandermonde Modal->Nodal +CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: NodeType_in !< Type of 1D points !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- @@ -203,7 +200,11 @@ SUBROUTINE InitInterpolationBasis(N_in, xGP ,wGP, wBary ,L_Minus ,L_Plus , L_Plu ALLOCATE(L_Minus(0:N_in), L_Plus(0:N_in)) ALLOCATE(L_PlusMinus(0:N_in,6)) -CALL GetNodesAndWeights(N_in,NodeType,xGP,wGP,wBary) +IF(PRESENT(NodeType_in))THEN + CALL GetNodesAndWeights(N_in , NodeType_in , xGP , wGP , wBary) +ELSE + CALL GetNodesAndWeights(N_in , NodeType , xGP , wGP , wBary) +END IF ! PRESENT(NodeType_in) IF(PRESENT(wGPSurf))THEN ALLOCATE(wGPSurf(0:N_in,0:N_in)) @@ -319,8 +320,8 @@ SUBROUTINE GetVandermonde(N_in,NodeType_in,N_out,NodeType_out,Vdm_In_Out,Vdm_Out ! INPUT/OUTPUT VARIABLES INTEGER,INTENT(IN) :: N_in !> Input polynomial degree INTEGER,INTENT(IN) :: N_out !> Output polynomial degree -CHARACTER(LEN=255),INTENT(IN) :: NodeType_in !> Type of 1D input points -CHARACTER(LEN=255),INTENT(IN) :: NodeType_out !> Type of 1D output points +CHARACTER(LEN=*),INTENT(IN) :: NodeType_in !> Type of 1D input points +CHARACTER(LEN=*),INTENT(IN) :: NodeType_out !> Type of 1D output points LOGICAL,INTENT(IN),OPTIONAL :: modal !> Switch if a modal Vandermonde should be build REAL,INTENT(OUT) :: Vdm_In_out(0:N_out,0:N_in) !> Vandermonde In->Out REAL,INTENT(OUT),OPTIONAL :: Vdm_Out_In(0:N_in,0:N_out) !> Vandermonde Out->in diff --git a/src/io_hdf5/hdf5_input.f90 b/src/io_hdf5/hdf5_input.f90 index ce039326a..ba63360cf 100644 --- a/src/io_hdf5/hdf5_input.f90 +++ b/src/io_hdf5/hdf5_input.f90 @@ -102,6 +102,11 @@ FUNCTION ISVALIDHDF5FILE(FileName,FileVersionRealOpt,FileVersionIntOpt) CHARACTER(LEN=255) :: ProgramName LOGICAL :: help !=================================================================================================================================== +IF(.NOT.FILEEXISTS(FileName))THEN + SWRITE(UNIT_stdOut,'(A)')' ERROR: The file does not exit! FileName: '//TRIM(FileName) + isValidHDF5File=.FALSE. + RETURN +END IF ! .NOT.FILEEXISTS(FileName) isValidHDF5File=.TRUE. iError=0 FileVersionRealRef=-1.0 @@ -182,7 +187,7 @@ FUNCTION ISVALIDMESHFILE(MeshFileName) CALL H5PCREATE_F(H5P_FILE_ACCESS_F, Plist_ID, iError) #if USE_MPI ! Setup file access property list with parallel I/O access (MPI) -CALL H5PSET_FAPL_MPIO_F(Plist_ID,MPI_COMM_WORLD, MPIInfo, iError) +CALL H5PSET_FAPL_MPIO_F(Plist_ID,MPI_COMM_PICLAS, MPIInfo, iError) #endif /*USE_MPI*/ ! Check if file exists @@ -214,6 +219,7 @@ FUNCTION ISVALIDMESHFILE(MeshFileName) ! Close FORTRAN predefined datatypes CALL H5CLOSE_F(iError) END IF + END FUNCTION ISVALIDMESHFILE !================================================================================================================================== @@ -312,22 +318,29 @@ END SUBROUTINE GetAttributeSize !> during this operation. !> auto error messages off !================================================================================================================================== -SUBROUTINE DatasetExists(Loc_ID,DSetName,Exists,attrib) +SUBROUTINE DatasetExists(Loc_ID_in,DSetName,Exists,attrib,DSetName_attrib) ! MODULES IMPLICIT NONE !---------------------------------------------------------------------------------------------------------------------------------- -! INPUT/OUTPUT VARIABLES -CHARACTER(LEN=*) :: DSetName !< name if dataset to be checked -INTEGER(HID_T),INTENT(IN) :: Loc_ID !< ID of dataset -LOGICAL,INTENT(IN),OPTIONAL :: attrib !< check dataset or attribute -LOGICAL,INTENT(OUT) :: Exists !< result: dataset exists +! INPUT VARIABLES +CHARACTER(LEN=*) :: DSetName !< name if dataset to be checked +INTEGER(HID_T),INTENT(IN) :: Loc_ID_in !< ID of dataset +LOGICAL,INTENT(IN),OPTIONAL :: attrib !< check dataset or attribute +CHARACTER(LEN=*),OPTIONAL :: DSetName_attrib !< name if dataset to be checked +! OUTPUT VARIABLES +LOGICAL,INTENT(OUT) :: Exists !< result: dataset exists !---------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES +INTEGER(HID_T) :: Loc_ID LOGICAL :: attrib_loc !================================================================================================================================== - +Loc_ID=Loc_ID_in IF (PRESENT(attrib)) THEN attrib_loc=attrib + IF(PRESENT(DSetName_attrib))THEN + ! Open dataset + IF(TRIM(DSetName_attrib).NE.'') CALL H5DOPEN_F(File_ID, TRIM(DSetName_attrib),Loc_ID, iError) + END IF ELSE attrib_loc=.FALSE. END IF @@ -637,7 +650,7 @@ SUBROUTINE ReadAttribute(Loc_ID_in,AttribName,nVal,DatasetName,RealScalar,IntSca CALL H5AOPEN_F(Loc_ID, TRIM(AttribName), Attr_ID, iError) IF(iError.NE.0) CALL abort(__STAMP__,& - 'Attribute '//TRIM(AttribName)//' does not exist or h5 file already opened by a differen program') + 'Attribute ['//TRIM(AttribName)//'] does not exist or h5 file already opened by a differen program') IF(PRESENT(RealArray)) RealArray=0. IF(PRESENT(RealScalar)) RealScalar=0. @@ -699,7 +712,7 @@ SUBROUTINE GetHDF5NextFileName(FileName,NextFileName_HDF5) ! INPUT/OUTPUT VARIABLES CHARACTER(LEN=*),INTENT(IN) :: FileName !< filename to check #if USE_MPI -LOGICAL,INTENT(IN) :: single !< switch whether file is being accessed in parallel my MPI_COMM_WORLD +LOGICAL,INTENT(IN) :: single !< switch whether file is being accessed in parallel my MPI_COMM_PICLAS #endif CHARACTER(LEN=255),INTENT(OUT) :: NextFileName_HDF5 !< output: follow up file according to checked file opened !----------------------------------------------------------------------------------------------------------------------------------- @@ -720,7 +733,7 @@ SUBROUTINE GetHDF5NextFileName(FileName,NextFileName_HDF5) #if USE_MPI IF(.NOT.single)THEN ! Set property list to MPI IO - CALL H5PSET_FAPL_MPIO_F(Plist_ID, MPI_COMM_WORLD, MPI_INFO_NULL, iError) + CALL H5PSET_FAPL_MPIO_F(Plist_ID, MPI_COMM_PICLAS, MPI_INFO_NULL, iError) END IF #endif /*USE_MPI*/ ! Open file diff --git a/src/io_hdf5/hdf5_input_particle.f90 b/src/io_hdf5/hdf5_input_particle.f90 index 9eade00d6..35b8134d9 100644 --- a/src/io_hdf5/hdf5_input_particle.f90 +++ b/src/io_hdf5/hdf5_input_particle.f90 @@ -187,7 +187,6 @@ SUBROUTINE ReadEmissionVariablesFromHDF5() USE MOD_Globals !USE MOD_PreProc USE MOD_Particle_Vars ,ONLY: Species,nSpecies -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI USE MOD_Particle_Vars ,ONLY: NeutralizationBalanceGlobal !USE MOD_Particle_Vars ,ONLY: NeutralizationBalance USE MOD_HDF5_Input ,ONLY: ReadArray,DatasetExists @@ -215,7 +214,7 @@ SUBROUTINE ReadEmissionVariablesFromHDF5() ! Only the root reads the data and replaces his value, which will be communicated via the all-reduce (he also does the ! initial output) - IF(PartMPI%MPIRoot)THEN + IF(MPIRoot)THEN IF(.NOT.FILEEXISTS(RestartFile)) & CALL abort(__STAMP__,'Error in ReadEmissionVariablesFromHDF5() becuase RestartFile does not exist: '//TRIM(RestartFile)) @@ -242,7 +241,7 @@ SUBROUTINE ReadEmissionVariablesFromHDF5() ! ! Communicate number of particles with all procs in the same init group to the global root for output ! InitGroup=Species(iSpec)%Init(iInit)%InitCOMM ! ! Only processors which are part of group take part in the communication -! CALL MPI_BCAST(Box_X, 3, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, iError) +! CALL MPI_BCAST(Box_X, 3, MPI_DOUBLE_PRECISION, 0, MPI_COMM_PICLAS, iError) !#endif /*USE_MPI*/ END SELECT diff --git a/src/io_hdf5/hdf5_output.f90 b/src/io_hdf5/hdf5_output.f90 index 0658c5ae7..cac55731e 100644 --- a/src/io_hdf5/hdf5_output.f90 +++ b/src/io_hdf5/hdf5_output.f90 @@ -117,7 +117,7 @@ SUBROUTINE WriteTimeAverage(MeshFileName,OutputTime,PreviousTime,VarNamesAvg,Var CALL CloseDataFile() END IF #if USE_MPI - CALL MPI_BARRIER(MPI_COMM_WORLD,iError) + CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ ! Reopen file and write DG solution @@ -147,7 +147,7 @@ SUBROUTINE WriteTimeAverage(MeshFileName,OutputTime,PreviousTime,VarNamesAvg,Var CALL CloseDataFile() END IF #if USE_MPI - CALL MPI_BARRIER(MPI_COMM_WORLD,iError) + CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ ! Reopen file and write DG solution @@ -172,7 +172,7 @@ SUBROUTINE WriteTimeAverage(MeshFileName,OutputTime,PreviousTime,VarNamesAvg,Var END SUBROUTINE WriteTimeAverage -SUBROUTINE GenerateFileSkeleton(TypeString,nVar,StrVarNames,MeshFileName,OutputTime,FileNameIn,WriteUserblockIn) +SUBROUTINE GenerateFileSkeleton(TypeString,nVar,StrVarNames,MeshFileName,OutputTime,FileNameIn,WriteUserblockIn,NIn,NodeType_in) !=================================================================================================================================== ! Subroutine that generates the output file on a single processor and writes all the necessary attributes (better MPI performance) !=================================================================================================================================== @@ -200,10 +200,12 @@ SUBROUTINE GenerateFileSkeleton(TypeString,nVar,StrVarNames,MeshFileName,OutputT CHARACTER(LEN=*),INTENT(IN) :: TypeString CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: FileNameIn INTEGER,INTENT(IN) :: nVar +INTEGER,INTENT(IN),OPTIONAL :: NIn CHARACTER(LEN=255) :: StrVarNames(nVar) CHARACTER(LEN=*),INTENT(IN) :: MeshFileName REAL,INTENT(IN) :: OutputTime LOGICAL,INTENT(IN),OPTIONAL :: WriteUserblockIn +CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: NodeType_in !< Type of 1D points !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- @@ -215,7 +217,14 @@ SUBROUTINE GenerateFileSkeleton(TypeString,nVar,StrVarNames,MeshFileName,OutputT CHARACTER(LEN=255), DIMENSION(1:3),PARAMETER :: TrackingString = (/'refmapping ', 'tracing ', 'triatracking'/) #endif /*PARTICLES*/ LOGICAL :: WriteUserblock +INTEGER :: Nloc !=================================================================================================================================== +! Check if NIn is to be used +IF(PRESENT(NIn))THEN + Nloc = NIn +ELSE + Nloc = PP_N +END IF ! PRESENT(NIn) ! Create file IF(PRESENT(FileNameIn))THEN FileName=FileNameIn @@ -228,7 +237,7 @@ SUBROUTINE GenerateFileSkeleton(TypeString,nVar,StrVarNames,MeshFileName,OutputT CALL WriteHDF5Header(TRIM(TypeString),File_ID) ! Preallocate the data space for the dataset. -Dimsf=(/nVar,PP_N+1,PP_N+1,PP_N+1,nGlobalElems/) +Dimsf=(/nVar,Nloc+1,Nloc+1,Nloc+1,nGlobalElems/) CALL H5SCREATE_SIMPLE_F(5, Dimsf, FileSpace, iError) ! Create the dataset with default properties. HDF5DataType=H5T_NATIVE_DOUBLE @@ -238,13 +247,17 @@ SUBROUTINE GenerateFileSkeleton(TypeString,nVar,StrVarNames,MeshFileName,OutputT CALL H5SCLOSE_F(FileSpace, iError) ! Write dataset properties "Time","MeshFile","NextFile","NodeType","VarNames" -CALL WriteAttributeToHDF5(File_ID,'N',1,IntegerScalar=PP_N) +CALL WriteAttributeToHDF5(File_ID,'N',1,IntegerScalar=Nloc) CALL WriteAttributeToHDF5(File_ID,'Time',1,RealScalar=OutputTime) CALL WriteAttributeToHDF5(File_ID,'MeshFile',1,StrScalar=(/TRIM(MeshFileName)/)) -CALL WriteAttributeToHDF5(File_ID,'NodeType',1,StrScalar=(/NodeType/)) +IF(PRESENT(NodeType_in))THEN + CALL WriteAttributeToHDF5(File_ID,'NodeType',1,StrScalar=(/NodeType_in/)) +ELSE + CALL WriteAttributeToHDF5(File_ID,'NodeType',1,StrScalar=(/NodeType/)) +END IF ! PRESENT(NodeType_in) CALL WriteAttributeToHDF5(File_ID,'VarNames',nVar,StrArray=StrVarNames) -CALL WriteAttributeToHDF5(File_ID,'NComputation',1,IntegerScalar=PP_N) +CALL WriteAttributeToHDF5(File_ID,'NComputation',1,IntegerScalar=Nloc) #ifdef PARTICLES CALL WriteAttributeToHDF5(File_ID,'TrackingMethod',1,StrScalar=(/TRIM(TrackingString(TrackingMethod))/)) @@ -825,7 +838,7 @@ SUBROUTINE GatheredWriteArray(FileName,create,DataSetName,rank,nValGlobal,nVal,o SDEALLOCATE(UStr) ELSE #endif - CALL OpenDataFile(FileName,create=create,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(FileName,create=create,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) IF(PRESENT(RealArray)) CALL WriteArrayToHDF5(DataSetName , rank , nValGlobal , nVal , & offset , collective , RealArray=RealArray) IF(PRESENT(IntegerArray)) CALL WriteArrayToHDF5(DataSetName , rank , nValGlobal , nVal , & @@ -921,8 +934,8 @@ SUBROUTINE DistributedWriteArray(FileName,DataSetName,rank,nValGlobal,nVal,offse ELSE ! 3: else write with all procs of the given communicator ! communicator_opt has to be the given communicator or else procs that are not in the given communicator might block the write out - ! e.g. surface communicator contains only procs with physical surface and MPI_COMM_WORLD contains every proc - ! Consequently, MPI_COMM_WORLD would block communication + ! e.g. surface communicator contains only procs with physical surface and MPI_COMM_PICLAS contains every proc + ! Consequently, MPI_COMM_PICLAS would block communication CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=communicator) IF(PRESENT(RealArray)) CALL WriteArrayToHDF5(DataSetName , rank , nValGlobal , nVal , & offset , collective , RealArray=RealArray) diff --git a/src/io_hdf5/hdf5_output_elemdata.f90 b/src/io_hdf5/hdf5_output_elemdata.f90 index 312bd2e2d..3524500ca 100644 --- a/src/io_hdf5/hdf5_output_elemdata.f90 +++ b/src/io_hdf5/hdf5_output_elemdata.f90 @@ -169,7 +169,7 @@ SUBROUTINE WriteMyInvisibleRankToHDF5() FileName=TRIM(ProjectName)//'_MyInvisibleRank.h5' IF(MPIRoot) CALL GenerateFileSkeleton('MyInvisibleRank',N_variables,StrVarNames,TRIM(MeshFile),OutputTime,FileNameIn=FileName) #if USE_MPI - CALL MPI_BARRIER(MPI_COMM_WORLD,iError) + CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif ! Write all 'ElemData' arrays to a single container in the state.h5 file @@ -212,7 +212,7 @@ SUBROUTINE WriteLostRotPeriodicSidesToHDF5() FileName=TRIM(ProjectName)//'_LostRotPeriodicSides.h5' IF(MPIRoot) CALL GenerateFileSkeleton('LostRotPeriodicSides',N_variables,StrVarNames,TRIM(MeshFile),OutputTime,FileNameIn=FileName) #if USE_MPI - CALL MPI_BARRIER(MPI_COMM_WORLD,iError) + CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif ! Write all 'ElemData' arrays to a single container in the state.h5 file diff --git a/src/io_hdf5/hdf5_output_field.f90 b/src/io_hdf5/hdf5_output_field.f90 index 53b54b70e..856793131 100644 --- a/src/io_hdf5/hdf5_output_field.f90 +++ b/src/io_hdf5/hdf5_output_field.f90 @@ -96,10 +96,10 @@ SUBROUTINE WriteDielectricGlobalToHDF5() FileName=TRIM(TIMESTAMP(TRIM(ProjectName)//'_DielectricGlobal',OutputTime))//'.h5' IF(MPIRoot) CALL GenerateFileSkeleton('DielectricGlobal',N_variables,StrVarNames,TRIM(MeshFile),OutputTime) #if USE_MPI - CALL MPI_BARRIER(MPI_COMM_WORLD,iError) + CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif IF(MPIRoot)THEN - CALL OpenDataFile(FileName,create=.FALSE.,single=.TRUE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(FileName,create=.FALSE.,single=.TRUE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) CALL WriteAttributeToHDF5(File_ID,'VarNamesDielectricGlobal',N_variables,StrArray=StrVarNames) CALL CloseDataFile() END IF ! MPIRoot @@ -175,9 +175,9 @@ SUBROUTINE WriteBRAverageElemToHDF5(isBRAverageElem) FileName=TRIM(TIMESTAMP(TRIM(ProjectName)//'_BRAverageElem',OutputTime))//'.h5' IF(MPIRoot) CALL GenerateFileSkeleton('BRAverageElem',N_variables,StrVarNames,TRIM(MeshFile),OutputTime) #if USE_MPI - CALL MPI_BARRIER(MPI_COMM_WORLD,iError) + CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif - CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) CALL WriteAttributeToHDF5(File_ID,'VarNamesBRAverageElem',N_variables,StrArray=StrVarNames) CALL CloseDataFile() @@ -258,9 +258,9 @@ SUBROUTINE WritePMLzetaGlobalToHDF5() FileName=TRIM(TIMESTAMP(TRIM(ProjectName)//'_PMLZetaGlobal',OutputTime))//'.h5' IF(MPIRoot) CALL GenerateFileSkeleton('PMLZetaGlobal',N_variables,StrVarNames,TRIM(MeshFile),OutputTime) #if USE_MPI - CALL MPI_BARRIER(MPI_COMM_WORLD,iError) + CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif - CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) CALL WriteAttributeToHDF5(File_ID,'VarNamesPMLzetaGlobal',N_variables,StrArray=StrVarNames) CALL CloseDataFile() @@ -372,9 +372,9 @@ SUBROUTINE WriteBGFieldToHDF5(OutputTime) CALL copy_userblock(TRIM(FileName)//C_NULL_CHAR,TRIM(UserblockTmpFile)//C_NULL_CHAR) END IF #if USE_MPI -CALL MPI_BARRIER(MPI_COMM_WORLD,iError) +CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ -CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) nVal=nGlobalElems ! For the MPI case this must be replaced by the global number of elements (sum over all procs) @@ -477,9 +477,9 @@ SUBROUTINE WriteBGFieldAnalyticToHDF5() CALL copy_userblock(TRIM(FileName)//C_NULL_CHAR,TRIM(UserblockTmpFile)//C_NULL_CHAR) END IF #if USE_MPI -CALL MPI_BARRIER(MPI_COMM_WORLD,iError) +CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ -CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) nVal=nGlobalElems ! For the MPI case this must be replaced by the global number of elements (sum over all procs) @@ -663,9 +663,9 @@ SUBROUTINE WriteErrorNormsToHDF5(OutputTime) CALL copy_userblock(TRIM(FileName)//C_NULL_CHAR,TRIM(UserblockTmpFile)//C_NULL_CHAR) END IF #if USE_MPI -CALL MPI_BARRIER(MPI_COMM_WORLD,iError) +CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ -CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) nVal=nGlobalElems ! For the MPI case this must be replaced by the global number of elements (sum over all procs) diff --git a/src/io_hdf5/hdf5_output_particle.f90 b/src/io_hdf5/hdf5_output_particle.f90 index 106243fbc..977387ddc 100644 --- a/src/io_hdf5/hdf5_output_particle.f90 +++ b/src/io_hdf5/hdf5_output_particle.f90 @@ -182,10 +182,10 @@ SUBROUTINE WriteNodeSourceExtToHDF5(OutputTime) FileName=TRIM(TIMESTAMP(TRIM(ProjectName)//'_NodeSourceExtGlobal',OutputTime))//'.h5' IF(MPIRoot) CALL GenerateFileSkeleton('NodeSourceExtGlobal',N_variables,StrVarNames,TRIM(MeshFile),OutputTime) #if USE_MPI - CALL MPI_BARRIER(MPI_COMM_WORLD,iError) + CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif IF(MPIRoot)THEN - CALL OpenDataFile(FileName,create=.FALSE.,single=.TRUE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(FileName,create=.FALSE.,single=.TRUE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) CALL WriteAttributeToHDF5(File_ID,'VarNamesNodeSourceExtGlobal',N_variables,StrArray=StrVarNames) CALL CloseDataFile() END IF ! MPIRoot @@ -277,9 +277,6 @@ SUBROUTINE WriteParticleToHDF5(FileName) USE MOD_Particle_Vars ,ONLY: PartInt,PartData,PartDataSize,locnPart,offsetnPart,PartIntSize,PartDataVarNames USE MOD_part_tools ,ONLY: UpdateNextFreePosition USE MOD_DSMC_Vars ,ONLY: UseDSMC, DSMC -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ #if USE_LOADBALANCE USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance,UseH5IOLoadBalance #endif /*USE_LOADBALANCE*/ @@ -360,7 +357,7 @@ SUBROUTINE WriteParticleToHDF5(FileName) nVal = (/PartDataSize , locnPart /) , & offset = (/0_IK , offsetnPart/) , & collective = UseCollectiveIO , offSetDim= 2 , & - communicator = PartMPI%COMM , RealArray= PartData) + communicator = MPI_COMM_PICLAS , RealArray= PartData) ! Output of the element-wise time step as a separate container in state file IF(VarTimeStep%UseDistribution) THEN CALL DistributedWriteArray(FileName , & @@ -369,7 +366,7 @@ SUBROUTINE WriteParticleToHDF5(FileName) nVal = (/PP_nElems , 1_IK/) , & offset = (/offsetElem , 0_IK/) , & collective = UseCollectiveIO , offSetDim = 1 , & - communicator = PartMPI%COMM , RealArray = VarTimeStep%ElemFac) + communicator = MPI_COMM_PICLAS , RealArray = VarTimeStep%ElemFac) END IF #else CALL OpenDataFile(FileName,create=.FALSE.,single=.TRUE.,readOnly=.FALSE.) @@ -414,7 +411,7 @@ SUBROUTINE WriteParticleToHDF5(FileName) nVal = (/MaxQuantNum , locnPart /) , & offset = (/0_IK , offsetnPart /) , & collective = UseCollectiveIO , offSetDim = 2 , & - communicator = PartMPI%COMM , IntegerArray_i4 = VibQuantData) + communicator = MPI_COMM_PICLAS , IntegerArray_i4 = VibQuantData) #else CALL OpenDataFile(FileName,create=.FALSE.,single=.TRUE.,readOnly=.FALSE.) CALL WriteArrayToHDF5(DataSetName = 'VibQuantData' , rank = 2 , & @@ -459,7 +456,7 @@ SUBROUTINE WriteParticleToHDF5(FileName) nVal = (/MaxElecQuant , locnPart /) , & offset = (/0_IK , offsetnPart /) , & collective = UseCollectiveIO , offSetDim = 2 , & - communicator = PartMPI%COMM , RealArray = ElecDistriData) + communicator = MPI_COMM_PICLAS , RealArray = ElecDistriData) #else CALL OpenDataFile(FileName,create=.FALSE.,single=.TRUE.,readOnly=.FALSE.) CALL WriteArrayToHDF5(DataSetName = 'ElecDistriData' , rank = 2 , & @@ -502,7 +499,7 @@ SUBROUTINE WriteParticleToHDF5(FileName) nVal = (/3_IK , locnPart /) , & offset = (/0_IK , offsetnPart /) , & collective = UseCollectiveIO , offSetDim = 2 , & - communicator = PartMPI%COMM , RealArray = AD_Data) + communicator = MPI_COMM_PICLAS , RealArray = AD_Data) #else CALL OpenDataFile(FileName,create=.FALSE.,single=.TRUE.,readOnly=.FALSE.) CALL WriteArrayToHDF5(DataSetName = 'ADVeloData' , rank = 2 , & @@ -552,9 +549,6 @@ SUBROUTINE WriteBoundaryParticleToHDF5(MeshFileName,OutputTime,PreviousTime) USE MOD_Particle_Boundary_Vars ,ONLY: PartStateBoundary,PartStateBoundaryVecLength,nVarPartStateBoundary USE MOD_Particle_Analyze_Tools ,ONLY: CalcEkinPart2 USE MOD_TimeDisc_Vars ,ONLY: iter -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -606,7 +600,7 @@ SUBROUTINE WriteBoundaryParticleToHDF5(MeshFileName,OutputTime,PreviousTime) ! Reopen file and write DG solution #if USE_MPI -CALL MPI_BARRIER(MPI_COMM_WORLD,iError) +CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif ! 3xPos [m], 3xvelo [m/s], species [-] @@ -649,7 +643,12 @@ SUBROUTINE WriteBoundaryParticleToHDF5(MeshFileName,OutputTime,PreviousTime) ! Take ABS() from SpecID as is might be negative (for storing particles that are emitted from a surface) SpecID = INT(ABS(PartStateBoundary(7,pcount))) IF(SpecID.EQ.0) CALL abort(__STAMP__,'Error in WriteBoundaryParticleToHDF5: SpecID = PartStateBoundary(7,pcount) = 0') - PartData(8,iPart)=CalcEkinPart2(PartStateBoundary(4:6,pcount),SpecID,1.0) / ElementaryCharge + ! Check if photon is emitted during ray tracing + IF(SpecID.EQ.999)THEN + PartData(8,iPart)=0 ! insert photon energy here + ELSE + PartData(8,iPart)=CalcEkinPart2(PartStateBoundary(4:6,pcount),SpecID,1.0) / ElementaryCharge + END IF ! SpecID.EQ.999 ! MPF: Macro particle factor PartData(9,iPart)=PartStateBoundary(8,pcount) @@ -720,7 +719,7 @@ SUBROUTINE WriteBoundaryParticleToHDF5(MeshFileName,OutputTime,PreviousTime) nVal = (/ PartDataSizeLoc, locnPart /) , & offset = (/ 0_IK , offsetnPart /) , & collective = UseCollectiveIO , offSetDim = 2 , & - communicator = PartMPI%COMM , RealArray = PartData) + communicator = MPI_COMM_PICLAS , RealArray = PartData) #else CALL OpenDataFile(FileName,create=.FALSE.,single=.TRUE.,readOnly=.FALSE.) CALL WriteArrayToHDF5(DataSetName = 'PartData' , rank = 2 , & @@ -763,9 +762,6 @@ SUBROUTINE WriteLostParticlesToHDF5(MeshFileName,OutputTime) USE MOD_Particle_Tracking_Vars ,ONLY: TotalNbrOfMissingParticlesSum USE MOD_Equation_Vars ,ONLY: StrVarNames USE MOD_Particle_Analyze_Tools ,ONLY: CalcEkinPart2 -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -803,7 +799,7 @@ SUBROUTINE WriteLostParticlesToHDF5(MeshFileName,OutputTime) ! Reopen file and write DG solution #if USE_MPI -CALL MPI_BARRIER(MPI_COMM_WORLD,iError) +CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif ! Set number of local particles @@ -914,7 +910,7 @@ SUBROUTINE WriteLostParticlesToHDF5(MeshFileName,OutputTime) nVal = (/ PartLostDataSize , locnPart /) , & offset = (/ 0_IK , offsetnPart /) , & collective = UseCollectiveIO , offSetDim = 2 , & - communicator = PartMPI%COMM , RealArray = PartData) + communicator = MPI_COMM_PICLAS , RealArray = PartData) #else CALL OpenDataFile(FileName,create=.FALSE.,single=.TRUE.,readOnly=.FALSE.) CALL WriteArrayToHDF5(DataSetName = 'PartData' , rank = 2 , & @@ -1011,7 +1007,7 @@ SUBROUTINE WriteAdaptiveInfoToHDF5(FileName) END DO WRITE(H5_Name,'(A)') 'AdaptiveInfo' -CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) ! Associate construct for integer KIND=8 possibility ASSOCIATE (& @@ -1047,7 +1043,7 @@ SUBROUTINE WriteAdaptiveRunningAverageToHDF5(FileName) USE MOD_Timedisc_Vars ,ONLY: iter USE MOD_Restart_Vars ,ONLY: DoRestart USE MOD_Mesh_Vars ,ONLY: offsetElem -USE MOD_Particle_Vars ,ONLY: nSpecies +USE MOD_Particle_Vars ,ONLY: nSpecies, Species USE MOD_Particle_Sampling_Vars ,ONLY: AdaptBCAverage, AdaptBCSampleElemNum, AdaptBCMapSampleToElem, AdaptBCSampIter USE MOD_Particle_Sampling_Vars ,ONLY: AdaptBCSampleElemNumGlobal, offSetElemAdaptBCSample, AdaptBCSampIterReadIn ! IMPLICIT VARIABLE HANDLING @@ -1073,9 +1069,10 @@ SUBROUTINE WriteAdaptiveRunningAverageToHDF5(FileName) AdaptBCAverageIndex(SampleElemID) = ElemID + offsetElem END DO -! Store the position in the array for early restarts +! Store the position in the array for early restarts and the used weighting factor IF(MPIRoot)THEN CALL OpenDataFile(FileName,create=.FALSE.,single=.TRUE.,readOnly=.FALSE.) + CALL WriteAttributeToHDF5(File_ID,'AdaptBCWeightingFactor',nSpecies,RealArray=Species(1:nSpecies)%MacroParticleFactor) IF(INT(iter,4)+AdaptBCSampIterReadIn.LT.AdaptBCSampIter) THEN CALL WriteAttributeToHDF5(File_ID,'AdaptBCSampIter',1,IntegerScalar=INT(iter,4)+AdaptBCSampIterReadIn) ELSE @@ -1084,7 +1081,7 @@ SUBROUTINE WriteAdaptiveRunningAverageToHDF5(FileName) CALL CloseDataFile() END IF -CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) ! Associate construct for integer KIND=8 possibility ASSOCIATE (& AdaptBCSampleElemNumGlobal => INT(AdaptBCSampleElemNumGlobal,IK) ,& @@ -1121,9 +1118,8 @@ SUBROUTINE WriteAdaptBCPartNumOutToHDF5(FileName) USE MOD_Timedisc_Vars ,ONLY: iter USE MOD_Restart_Vars ,ONLY: DoRestart USE MOD_Particle_Vars ,ONLY: nSpecies, Species -USE MOD_Particle_Sampling_Vars ,ONLY: AdaptBCPartNumOut #if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI +USE MOD_Particle_Sampling_Vars ,ONLY: AdaptBCPartNumOut #endif /*USE_MPI*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -1146,9 +1142,9 @@ SUBROUTINE WriteAdaptBCPartNumOutToHDF5(FileName) #if USE_MPI IF(MPIRoot)THEN ALLOCATE(AdaptBCPartNumOutTemp(1:nSpecies,1:nSurfacefluxBCs)) - CALL MPI_REDUCE(AdaptBCPartNumOut,AdaptBCPartNumOutTemp,nSpecies*nSurfacefluxBCs,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM,IERROR) + CALL MPI_REDUCE(AdaptBCPartNumOut,AdaptBCPartNumOutTemp,nSpecies*nSurfacefluxBCs,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) ELSE - CALL MPI_REDUCE(AdaptBCPartNumOut,MPI_IN_PLACE ,nSpecies*nSurfacefluxBCs,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM,IERROR) + CALL MPI_REDUCE(AdaptBCPartNumOut,MPI_IN_PLACE ,nSpecies*nSurfacefluxBCs,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) END IF #endif @@ -1177,7 +1173,7 @@ SUBROUTINE WriteAdaptiveWallTempToHDF5(FileName) USE MOD_PreProc USE MOD_Globals USE MOD_IO_HDF5 -USE MOD_Particle_Boundary_Vars ,ONLY: nSurfSample, nSurfTotalSides, nComputeNodeSurfSides, offsetComputeNodeSurfSide +USE MOD_Particle_Boundary_Vars ,ONLY: nSurfSample, nGlobalSurfSides, nComputeNodeSurfSides, offsetComputeNodeSurfSide USE MOD_Particle_Boundary_Vars ,ONLY: BoundaryWallTemp, SurfSide2GlobalSide #if USE_MPI USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_LEADERS_SURF @@ -1201,7 +1197,7 @@ SUBROUTINE WriteAdaptiveWallTempToHDF5(FileName) CALL MPI_BARRIER(MPI_COMM_LEADERS_SURF,iERROR) ! Return if no sampling sides -IF (nSurfTotalSides .EQ.0) RETURN +IF (nGlobalSurfSides .EQ.0) RETURN #endif WRITE(H5_Name,'(A)') 'AdaptiveBoundaryWallTemp' @@ -1216,7 +1212,7 @@ SUBROUTINE WriteAdaptiveWallTempToHDF5(FileName) ! Associate construct for integer KIND=8 possibility ASSOCIATE (& nSurfSample => INT(nSurfSample,IK) , & - nGlobalSides => INT(nSurfTotalSides,IK) , & + nGlobalSides => INT(nGlobalSurfSides,IK) , & nLocalSides => INT(nComputeNodeSurfSides,IK) , & offsetSurfSide => INT(offsetComputeNodeSurfSide,IK)) CALL WriteArrayToHDF5(DataSetName = H5_Name , rank = 3 , & @@ -1275,7 +1271,7 @@ SUBROUTINE WriteVibProbInfoToHDF5(FileName) END IF WRITE(H5_Name,'(A)') 'VibProbInfo' - CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) ! Associate construct for integer KIND=8 possibility ASSOCIATE (& @@ -1293,7 +1289,7 @@ SUBROUTINE WriteVibProbInfoToHDF5(FileName) SDEALLOCATE(StrVarNames) ELSE ! DSMC%VibRelaxProb < 2.0 #if USE_MPI - CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) #else CALL OpenDataFile(FileName,create=.FALSE.,single=.TRUE.,readOnly=.FALSE.) #endif @@ -1318,6 +1314,7 @@ SUBROUTINE WriteClonesToHDF5(FileName) ! MODULES USE MOD_PreProc USE MOD_Globals +USE MOD_TimeDisc_Vars ,ONLY: ManualTimeStep USE MOD_DSMC_Vars ,ONLY: UseDSMC, CollisMode, DSMC, PolyatomMolDSMC, SpecDSMC USE MOD_DSMC_Vars ,ONLY: RadialWeighting, ClonedParticles USE MOD_PARTICLE_Vars ,ONLY: nSpecies, usevMPF, Species, PartDataSize @@ -1376,7 +1373,7 @@ SUBROUTINE WriteClonesToHDF5(FileName) END SELECT DO pcount = 0,tempDelay - locnPart = locnPart + RadialWeighting%ClonePartNum(pcount) + locnPart = locnPart + RadialWeighting%ClonePartNum(pcount) END DO ! Communicate the total number and offset @@ -1483,11 +1480,10 @@ SUBROUTINE WriteClonesToHDF5(FileName) END IF #if USE_MPI -CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) #else CALL OpenDataFile(FileName,create=.FALSE.,single=.TRUE.,readOnly=.FALSE.) #endif -CALL WriteAttributeToHDF5(File_ID,'VarNamesParticleClones',PartDataSizeLoc,StrArray=StrVarNames) ASSOCIATE (& offsetnPart => INT(offsetnPart,IK) ,& @@ -1530,6 +1526,16 @@ SUBROUTINE WriteClonesToHDF5(FileName) CALL CloseDataFile() +! Output of clone species variables as attribute to the dataset +IF(MPIRoot) THEN + CALL OpenDataFile(FileName,create=.FALSE.,single=.TRUE.,readOnly=.FALSE.) + CALL WriteAttributeToHDF5(File_ID,'VarNamesParticleClones',PartDataSizeLoc,StrArray=StrVarNames,DatasetName='CloneData') + CALL WriteAttributeToHDF5(File_ID,'ManualTimeStep',1,RealScalar=ManualTimeStep,DatasetName='CloneData') + CALL WriteAttributeToHDF5(File_ID,'WeightingFactor',1,RealScalar=Species(1)%MacroParticleFactor,DatasetName='CloneData') + CALL WriteAttributeToHDF5(File_ID,'RadialWeightingFactor',1,RealScalar=RadialWeighting%PartScaleFactor,DatasetName='CloneData') + CALL CloseDataFile() +END IF + DEALLOCATE(StrVarNames) DEALLOCATE(PartData) @@ -1612,9 +1618,9 @@ SUBROUTINE WriteElectroMagneticPICFieldToHDF5() CALL copy_userblock(TRIM(FileName)//C_NULL_CHAR,TRIM(UserblockTmpFile)//C_NULL_CHAR) END IF #if USE_MPI -CALL MPI_BARRIER(MPI_COMM_WORLD,iError) +CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ -CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) nVal=nGlobalElems ! For the MPI case this must be replaced by the global number of elements (sum over all procs) @@ -1659,7 +1665,6 @@ SUBROUTINE WriteEmissionVariablesToHDF5(FileName) USE MOD_Globals !USE MOD_PreProc USE MOD_Particle_Vars ,ONLY: Species,nSpecies -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI USE MOD_Particle_Vars ,ONLY: NeutralizationBalanceGlobal ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -1675,7 +1680,7 @@ SUBROUTINE WriteEmissionVariablesToHDF5(FileName) INTEGER(KIND=IK) :: NeutralizationBalanceTmp(1:1) ! This is a dummy array of size 1 ! !=================================================================================================================================== ! Only root writes the data -IF(.NOT.PartMPI%MPIRoot) RETURN +IF(.NOT.MPIRoot) RETURN ! Loop over all species and inits DO iSpec=1,nSpecies @@ -1718,9 +1723,6 @@ SUBROUTINE GetOffsetAndGlobalNumberOfParts(CallingRoutine,offsetnPart,globnPart, ! MODULES USE MOD_PreProc USE MOD_Globals -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -1742,11 +1744,11 @@ SUBROUTINE GetOffsetAndGlobalNumberOfParts(CallingRoutine,offsetnPart,globnPart, #if USE_MPI locnPart8 = INT(locnPart,8) locnPart8Recv = 0_IK -CALL MPI_EXSCAN(locnPart8,locnPart8Recv,1,MPI_INTEGER8,MPI_SUM,MPI_COMM_WORLD,iError) +CALL MPI_EXSCAN(locnPart8,locnPart8Recv,1,MPI_INTEGER8,MPI_SUM,MPI_COMM_PICLAS,iError) offsetnPart = INT(locnPart8Recv,KIND=IK) ! Last proc calculates the global number and broadcasts it IF(myrank.EQ.nProcessors-1) locnPart8=locnPart8Recv+locnPart8 -CALL MPI_BCAST(locnPart8,1,MPI_INTEGER8,nProcessors-1,MPI_COMM_WORLD,iError) +CALL MPI_BCAST(locnPart8,1,MPI_INTEGER8,nProcessors-1,MPI_COMM_PICLAS,iError) !global numbers globnPart8=locnPart8 GlobalNbrOfParticlesUpdated = .TRUE. @@ -1766,12 +1768,12 @@ SUBROUTINE GetOffsetAndGlobalNumberOfParts(CallingRoutine,offsetnPart,globnPart, SimNumSpecMin = 0 SimNumSpecMax = 0 IF(GetMinMaxNbrOfParticles)THEN - IF (PartMPI%MPIRoot) THEN - CALL MPI_REDUCE(locnPart , SimNumSpecMin , 1 , MPI_INTEGER_INT_KIND , MPI_MIN , 0 , PartMPI%COMM , IERROR) - CALL MPI_REDUCE(locnPart , SimNumSpecMax , 1 , MPI_INTEGER_INT_KIND , MPI_MAX , 0 , PartMPI%COMM , IERROR) + IF (MPIRoot) THEN + CALL MPI_REDUCE(locnPart , SimNumSpecMin , 1 , MPI_INTEGER_INT_KIND , MPI_MIN , 0 , MPI_COMM_PICLAS , IERROR) + CALL MPI_REDUCE(locnPart , SimNumSpecMax , 1 , MPI_INTEGER_INT_KIND , MPI_MAX , 0 , MPI_COMM_PICLAS , IERROR) ELSE - CALL MPI_REDUCE(locnPart , 0 , 1 , MPI_INTEGER_INT_KIND , MPI_MIN , 0 , PartMPI%COMM , IERROR) - CALL MPI_REDUCE(locnPart , 0 , 1 , MPI_INTEGER_INT_KIND , MPI_MAX , 0 , PartMPI%COMM , IERROR) + CALL MPI_REDUCE(locnPart , 0 , 1 , MPI_INTEGER_INT_KIND , MPI_MIN , 0 , MPI_COMM_PICLAS , IERROR) + CALL MPI_REDUCE(locnPart , 0 , 1 , MPI_INTEGER_INT_KIND , MPI_MAX , 0 , MPI_COMM_PICLAS , IERROR) END IF END IF ! GetMinMaxNbrOfParticles diff --git a/src/io_hdf5/hdf5_output_state.f90 b/src/io_hdf5/hdf5_output_state.f90 index 76a77c3d9..0ab61552e 100644 --- a/src/io_hdf5/hdf5_output_state.f90 +++ b/src/io_hdf5/hdf5_output_state.f90 @@ -33,6 +33,7 @@ MODULE MOD_HDF5_Output_State PUBLIC :: WriteStateToHDF5 #if defined(PARTICLES) PUBLIC :: WriteIMDStateToHDF5 +PUBLIC :: WriteElemDataToSeparateContainer #endif /*PARTICLES*/ !=================================================================================================================================== @@ -55,7 +56,7 @@ SUBROUTINE WriteStateToHDF5(MeshFileName,OutputTime,PreviousTime) #ifdef PARTICLES USE MOD_DSMC_Vars ,ONLY: RadialWeighting USE MOD_PICDepo_Vars ,ONLY: OutputSource,PartSource -USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptive +USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptiveBC USE MOD_SurfaceModel_Vars ,ONLY: nPorousBC USE MOD_Particle_Boundary_Vars ,ONLY: DoBoundaryParticleOutputHDF5, PartBound USE MOD_Dielectric_Vars ,ONLY: DoDielectricSurfaceCharge @@ -170,8 +171,9 @@ SUBROUTINE WriteStateToHDF5(MeshFileName,OutputTime,PreviousTime) INTEGER :: SortedOffset,SortedStart,SortedEnd #ifdef PARTICLES INTEGER :: i,j,k,iElem +REAL,ALLOCATABLE :: BVDataHDF5(:,:) #endif /*PARTICLES*/ -REAL,ALLOCATABLE :: FPCDataHDF5(:,:),EPCDataHDF5(:,:),BVDataHDF5(:,:) +REAL,ALLOCATABLE :: FPCDataHDF5(:,:),EPCDataHDF5(:,:) INTEGER :: nVarFPC,nVarEPC #endif /*USE_HDG*/ !=================================================================================================================================== @@ -237,7 +239,7 @@ SUBROUTINE WriteStateToHDF5(MeshFileName,OutputTime,PreviousTime) ! Reopen file and write DG solution #if USE_MPI -CALL MPI_BARRIER(MPI_COMM_WORLD,iError) +CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif ! Associate construct for integer KIND=8 possibility @@ -404,7 +406,7 @@ SUBROUTINE WriteStateToHDF5(MeshFileName,OutputTime,PreviousTime) END IF ! nProcessors.GT.1 #endif /*USE_MPI*/ - ASSOCIATE( nOutputSides => INT(SortedEnd-SortedStart+1,IK) ,& + ASSOCIATE( nGlobalOutputSides => INT(SortedEnd-SortedStart+1,IK) ,& SortedOffset => INT(SortedOffset,IK) ,& SortedStart => INT(SortedStart,IK) ,& SortedEnd => INT(SortedEnd,IK) ,& @@ -412,7 +414,7 @@ SUBROUTINE WriteStateToHDF5(MeshFileName,OutputTime,PreviousTime) CALL GatheredWriteArray(FileName,create=.FALSE.,& DataSetName = 'DG_SolutionLambda', rank=3,& nValGlobal = (/PP_nVarTmp , nGP_face , nGlobalUniqueSides/) , & - nVal = (/PP_nVarTmp , nGP_face , nOutputSides/) , & + nVal = (/PP_nVarTmp , nGP_face , nGlobalOutputSides/) , & offset = (/0_IK , 0_IK , SortedOffset/) , & collective = .TRUE. , & RealArray = SortedLambda(:,:,SortedStart:SortedEnd)) @@ -491,7 +493,7 @@ SUBROUTINE WriteStateToHDF5(MeshFileName,OutputTime,PreviousTime) #ifdef PARTICLES ! output of last source term #if USE_MPI - CALL MPI_BARRIER(MPI_COMM_WORLD,iError) + CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ IF(OutputSource) THEN #if USE_HDG @@ -558,12 +560,12 @@ SUBROUTINE WriteStateToHDF5(MeshFileName,OutputTime,PreviousTime) CALL WriteBoundaryParticleToHDF5(MeshFileName,OutputTime_loc) END IF END IF -IF(UseAdaptive.OR.(nPorousBC.GT.0)) CALL WriteAdaptiveInfoToHDF5(FileName) +IF(UseAdaptiveBC.OR.(nPorousBC.GT.0)) CALL WriteAdaptiveInfoToHDF5(FileName) CALL WriteVibProbInfoToHDF5(FileName) IF(RadialWeighting%PerformCloning) CALL WriteClonesToHDF5(FileName) IF (PartBound%OutputWallTemp) CALL WriteAdaptiveWallTempToHDF5(FileName) #if USE_MPI -CALL MPI_BARRIER(MPI_COMM_WORLD,iError) +CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ ! For restart purposes, store the electron bulk temperature in .h5 state ! Only root writes the container @@ -834,14 +836,6 @@ SUBROUTINE WriteIMDStateToHDF5() CALL FillParticleData() CALL WriteStateToHDF5(TRIM(MeshFile),t,tFuture) SWRITE(UNIT_StdOut,'(A)')' Particles: StateFile (IMD MD data) created. Terminating successfully!' -#if USE_MPI - CALL FinalizeMPI() - CALL MPI_FINALIZE(iERROR) - IF(iERROR.NE.0)THEN - CALL abort(__STAMP__, ' MPI_FINALIZE(iERROR) returned non-zero integer value',iERROR) - END IF -#endif /*USE_MPI*/ - STOP 0 ! terminate successfully ELSE CALL abort(__STAMP__, ' IMDLengthScale.LE.0.0 which is not allowed') END IF diff --git a/src/linearsolver/linearoperator/linearoperator.f90 b/src/linearsolver/linearoperator/linearoperator.f90 index 65c1eee4a..1ee47f069 100644 --- a/src/linearsolver/linearoperator/linearoperator.f90 +++ b/src/linearsolver/linearoperator/linearoperator.f90 @@ -311,7 +311,7 @@ SUBROUTINE VectorDotProduct(a,b,resu) #if USE_MPI ResuSend=Resu - CALL MPI_ALLREDUCE(ResuSend,resu,1,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_WORLD,iError) + CALL MPI_ALLREDUCE(ResuSend,resu,1,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_PICLAS,iError) #endif END SUBROUTINE VectorDotProduct diff --git a/src/linearsolver/linearsolver.f90 b/src/linearsolver/linearsolver.f90 index bd8c36bf3..66cf8b44a 100644 --- a/src/linearsolver/linearsolver.f90 +++ b/src/linearsolver/linearsolver.f90 @@ -170,7 +170,7 @@ SUBROUTINE InitLinearSolver() #if !(USE_HDG) nDofGlobalMPI=nDofGlobal #if USE_MPI - CALL MPI_ALLREDUCE(MPI_IN_PLACE,nDofGlobalMPI,1,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,iError) + CALL MPI_ALLREDUCE(MPI_IN_PLACE,nDofGlobalMPI,1,MPI_INTEGER,MPI_SUM,MPI_COMM_PICLAS,iError) #endif eps_LinearSolver = GETREAL('eps_LinearSolver','1e-3') diff --git a/src/linearsolver/newton.f90 b/src/linearsolver/newton.f90 index 9c8832d96..db31953c4 100644 --- a/src/linearsolver/newton.f90 +++ b/src/linearsolver/newton.f90 @@ -172,7 +172,7 @@ SUBROUTINE ImplicitNorm(t,coeff,R,Norm_R,Delta_Norm_R,Delta_Norm_Rel,First) NormArray(1)=Norm_R NormArray(2)=Delta_Norm_R NormArray(3)=Delta_Norm_Rel -CALL MPI_ALLREDUCE(NormArray,GlobalNormArray,3,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_WORLD,iError) +CALL MPI_ALLREDUCE(NormArray,GlobalNormArray,3,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_PICLAS,iError) Norm_R = SQRT(GlobalNormArray(1)) Delta_Norm_R = SQRT(GlobalNormArray(2)) Delta_Norm_Rel = SQRT(GlobalNormArray(3)) diff --git a/src/linearsolver/particlesolver.f90 b/src/linearsolver/particlesolver.f90 index 02ef9d0a6..8b6a8de2e 100644 --- a/src/linearsolver/particlesolver.f90 +++ b/src/linearsolver/particlesolver.f90 @@ -159,9 +159,6 @@ SUBROUTINE SelectImplicitParticles() USE MOD_TimeDisc_Vars ,ONLY: dt,nRKStages,iter USE MOD_Globals_Vars ,ONLY: c2_inv USE MOD_LinearSolver_Vars ,ONLY: DoPrintConvInfo -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ !----------------------------------------------------------------------------------------------------------------------------------! ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -232,12 +229,12 @@ SUBROUTINE SelectImplicitParticles() IF(.NOT.PartIsImplicit(iPart)) nExp=nExp+1 END DO #if USE_MPI - IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,nExp,1,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM, IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE,nImp,1,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM, IERROR) + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,nExp,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,nImp,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) ELSE - CALL MPI_REDUCE(nExp ,iPart,1,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM, IERROR) - CALL MPI_REDUCE(nImp ,iPart,1,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM, IERROR) + CALL MPI_REDUCE(nExp ,iPart,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(nImp ,iPart,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) END IF #endif /*USE_MPI*/ SWRITE(UNIT_StdOut,'(A,I0,x,I0)') ' Particles explicit/implicit ', nExp, nImp @@ -264,7 +261,6 @@ SUBROUTINE ParticleNewton(t,coeff,Mode,doParticle_In,opt_In,AbortTol_In) USE MOD_Part_RHS ,ONLY: CalcPartRHS #if USE_MPI USE MOD_Particle_MPI ,ONLY: IRecvNbOfParticles, MPIParticleSend,MPIParticleRecv,SendNbOfparticles -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI #if USE_LOADBALANCE USE MOD_LoadBalance_Timers ,ONLY: LBStartTime,LBPauseTime,LBSplitTime #endif /*USE_LOADBALANCE*/ @@ -422,7 +418,7 @@ SUBROUTINE ParticleNewton(t,coeff,Mode,doParticle_In,opt_In,AbortTol_In) IF(ANY(DoPartInNewton)) DoNewton=.TRUE. #if USE_MPI !set T if at least 1 proc has to do newton -CALL MPI_ALLREDUCE(MPI_IN_PLACE,DoNewton,1,MPI_LOGICAL,MPI_LOR,PartMPI%COMM,iError) +CALL MPI_ALLREDUCE(MPI_IN_PLACE,DoNewton,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ IF(DoPrintConvInfo)THEN @@ -435,7 +431,7 @@ SUBROUTINE ParticleNewton(t,coeff,Mode,doParticle_In,opt_In,AbortTol_In) END DO ! iPart #if USE_MPI !set T if at least 1 proc has to do newton - CALL MPI_ALLREDUCE(MPI_IN_PLACE,Counter,1,MPI_INTEGER,MPI_SUM,PartMPI%COMM,iError) + CALL MPI_ALLREDUCE(MPI_IN_PLACE,Counter,1,MPI_INTEGER,MPI_SUM,MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ SWRITE(UNIT_StdOut,'(A,I0)') ' Initial particle number in newton: ',Counter END IF @@ -487,7 +483,7 @@ SUBROUTINE ParticleNewton(t,coeff,Mode,doParticle_In,opt_In,AbortTol_In) IF(ANY(DoPartInNewton)) DoNewton=.TRUE. #if USE_MPI !set T if at least 1 proc has to do newton - CALL MPI_ALLREDUCE(MPI_IN_PLACE,DoNewton,1,MPI_LOGICAL,MPI_LOR,PartMPI%COMM,iError) + CALL MPI_ALLREDUCE(MPI_IN_PLACE,DoNewton,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ IF(DoPrintConvInfo)THEN Counter=0 @@ -498,7 +494,7 @@ SUBROUTINE ParticleNewton(t,coeff,Mode,doParticle_In,opt_In,AbortTol_In) END DO ! iPart #if USE_MPI !set T if at least 1 proc has to do newton - CALL MPI_ALLREDUCE(MPI_IN_PLACE,Counter,1,MPI_INTEGER,MPI_SUM,PartMPI%COMM,iError) + CALL MPI_ALLREDUCE(MPI_IN_PLACE,Counter,1,MPI_INTEGER,MPI_SUM,MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ END IF END DO @@ -706,7 +702,6 @@ SUBROUTINE Particle_Armijo(t,coeff,AbortTol,nInnerPartNewton) USE MOD_LinearSolver_Vars ,ONLY: DoFullNewton!,PartNewtonRelaxation #if USE_MPI USE MOD_Particle_MPI ,ONLY: IRecvNbOfParticles, MPIParticleSend,MPIParticleRecv,SendNbOfparticles -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI #if USE_LOADBALANCE USE MOD_LoadBalance_Timers ,ONLY: LBStartTime,LBPauseTime,LBSplitTime #endif /*USE_LOADBALANCE*/ @@ -950,7 +945,7 @@ SUBROUTINE Particle_Armijo(t,coeff,AbortTol,nInnerPartNewton) CALL LBStartTime(tLBStart) #endif /*USE_LOADBALANCE*/ !set T if at least 1 proc has to do newton -CALL MPI_ALLREDUCE(MPI_IN_PLACE,DoSetLambda,1,MPI_LOGICAL,MPI_LOR,PartMPI%COMM,iError) +CALL MPI_ALLREDUCE(MPI_IN_PLACE,DoSetLambda,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_PICLAS,iError) #if USE_LOADBALANCE CALL LBSplitTime(LB_PARTCOMM,tLBStart) #endif /*USE_LOADBALANCE*/ @@ -1129,7 +1124,7 @@ SUBROUTINE Particle_Armijo(t,coeff,AbortTol,nInnerPartNewton) IF(ANY(.NOT.PartLambdaAccept)) DoSetLambda=.TRUE. #if USE_MPI !set T if at least 1 proc has to do newton - CALL MPI_ALLREDUCE(MPI_IN_PLACE,DoSetLambda,1,MPI_LOGICAL,MPI_LOR,PartMPI%COMM,iError) + CALL MPI_ALLREDUCE(MPI_IN_PLACE,DoSetLambda,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ iCounter=0 DO iPart=1,PDM%ParticleVecLength @@ -1141,7 +1136,7 @@ SUBROUTINE Particle_Armijo(t,coeff,AbortTol,nInnerPartNewton) IF(DoPrintConvInfo)THEN #if USE_MPI !set T if at least 1 proc has to do newton - CALL MPI_ALLREDUCE(MPI_IN_PLACE,iCounter,1,MPI_INTEGER,MPI_SUM,PartMPI%COMM,iError) + CALL MPI_ALLREDUCE(MPI_IN_PLACE,iCounter,1,MPI_INTEGER,MPI_SUM,MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ SWRITE(UNIT_stdOut,'(A20,2x,L,2x,I10)') ' Accept?: ', DoSetLambda,iCounter END IF diff --git a/src/loadbalance/loadbalance.f90 b/src/loadbalance/loadbalance.f90 index 25d3ca63a..0294162e8 100644 --- a/src/loadbalance/loadbalance.f90 +++ b/src/loadbalance/loadbalance.f90 @@ -488,10 +488,10 @@ SUBROUTINE ComputeImbalance() !----------------------------------------------------------------------------------------------------------------------------------! USE MOD_Globals USE MOD_LoadBalance_Vars ,ONLY: WeightSum, TargetWeight,CurrentImbalance, MaxWeight, MinWeight -USE MOD_LoadBalance_Vars ,ONLY: ElemTime, PerformLBSample, PerformPartWeightLB, DeviationThreshold -#if !((PP_TimeDiscMethod==4) || (PP_TimeDiscMethod==42) || (PP_TimeDiscMethod==300) || (PP_TimeDiscMethod==400)) +USE MOD_LoadBalance_Vars ,ONLY: ElemTime, PerformLBSample, DeviationThreshold +#if !((PP_TimeDiscMethod==4) || (PP_TimeDiscMethod==300) || (PP_TimeDiscMethod==400)) USE MOD_LoadBalance_Vars ,ONLY: ElemTimeFieldTot,ElemTimeField -#endif /*!((PP_TimeDiscMethod==4) || (PP_TimeDiscMethod==42) || (PP_TimeDiscMethod==300) || (PP_TimeDiscMethod==400))*/ +#endif /*!((PP_TimeDiscMethod==4) || (PP_TimeDiscMethod==300) || (PP_TimeDiscMethod==400))*/ #ifdef PARTICLES USE MOD_LoadBalance_Vars ,ONLY: ElemTimePartTot,ElemTimePart #endif /*PARTICLES*/ @@ -506,26 +506,26 @@ SUBROUTINE ComputeImbalance() REAL :: WeightSum_loc !=================================================================================================================================== -IF(.NOT.PerformLBSample .AND. .NOT.PerformPartWeightLB) THEN +IF(.NOT.PerformLBSample) THEN WeightSum = 0. TargetWeight = 0. CurrentImbalance = -1.0 ELSE -#if (PP_TimeDiscMethod==4) || (PP_TimeDiscMethod==42) || (PP_TimeDiscMethod==300) || (PP_TimeDiscMethod==400) +#if (PP_TimeDiscMethod==4) || (PP_TimeDiscMethod==300) || (PP_TimeDiscMethod==400) WeightSum = 0. ! initialize before adding particle info #else ! Collect ElemTime for particles and field separately (only on root process) ! Skip the reduce for DSMC timedisc - CALL MPI_REDUCE(ElemTimeField , ElemTimeFieldTot , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) + CALL MPI_REDUCE(ElemTimeField , ElemTimeFieldTot , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) WeightSum = ElemTimeFieldTot ! only correct on MPI root -#endif /*(PP_TimeDiscMethod==4) || (PP_TimeDiscMethod==42) || (PP_TimeDiscMethod==300) || (PP_TimeDiscMethod==400)*/ +#endif /*(PP_TimeDiscMethod==4) || (PP_TimeDiscMethod==300) || (PP_TimeDiscMethod==400)*/ #ifdef PARTICLES - CALL MPI_REDUCE(ElemTimePart , ElemTimePartTot , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , IERROR) + CALL MPI_REDUCE(ElemTimePart , ElemTimePartTot , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) WeightSum = WeightSum + ElemTimePartTot ! only correct on MPI root #endif /*PARTICLES*/ ! send WeightSum from MPI root to all other procs - CALL MPI_BCAST(WeightSum,1,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,iError) + CALL MPI_BCAST(WeightSum,1,MPI_DOUBLE_PRECISION,0,MPI_COMM_PICLAS,iError) ! Sanity check IF(.NOT.ISFINITE(WeightSum)) CALL abort(__STAMP__,'Loadbalance: WeightSum is infinite!') @@ -536,9 +536,9 @@ SUBROUTINE ComputeImbalance() IPWRITE(*,*) 'Info: The measured time of all elems is zero. ALMOSTZERO(WeightSum)=.TRUE., SUM(ElemTime)=',WeightSum_loc END IF - !CALL MPI_ALLREDUCE(WeightSum_loc,TargetWeight,1,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_WORLD,iError) - CALL MPI_ALLREDUCE(WeightSum_loc,MaxWeight ,1,MPI_DOUBLE_PRECISION,MPI_MAX,MPI_COMM_WORLD,iError) - CALL MPI_ALLREDUCE(WeightSum_loc,MinWeight ,1,MPI_DOUBLE_PRECISION,MPI_MIN,MPI_COMM_WORLD,iError) + !CALL MPI_ALLREDUCE(WeightSum_loc,TargetWeight,1,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_PICLAS,iError) + CALL MPI_ALLREDUCE(WeightSum_loc,MaxWeight ,1,MPI_DOUBLE_PRECISION,MPI_MAX,MPI_COMM_PICLAS,iError) + CALL MPI_ALLREDUCE(WeightSum_loc,MinWeight ,1,MPI_DOUBLE_PRECISION,MPI_MIN,MPI_COMM_PICLAS,iError) !WeightSum = TargetWeight ! Set total weight for writing to file !IF(MPIRoot)THEN diff --git a/src/loadbalance/loadbalance_tools.f90 b/src/loadbalance/loadbalance_tools.f90 index 1efe20742..066ba9805 100644 --- a/src/loadbalance/loadbalance_tools.f90 +++ b/src/loadbalance/loadbalance_tools.f90 @@ -146,7 +146,7 @@ SUBROUTINE DomainDecomposition() END IF ! 2) Distribute logical information ElemTimeExists - CALL MPI_BCAST(ElemTimeExists,1,MPI_LOGICAL,0,MPI_COMM_WORLD,iError) + CALL MPI_BCAST(ElemTimeExists,1,MPI_LOGICAL,0,MPI_COMM_PICLAS,iError) ! Distribute the elements according to the selected distribution method CALL ApplyWeightDistributionMethod(ElemTimeExists) @@ -155,7 +155,7 @@ SUBROUTINE DomainDecomposition() CALL WeightDistribution_Equal(nProcessors,nGlobalElems,offsetElemMPI) ! Send the load distribution to all other procs - CALL MPI_BCAST(offsetElemMPI,nProcessors+1,MPI_INTEGER,0,MPI_COMM_WORLD,iERROR) + CALL MPI_BCAST(offsetElemMPI,nProcessors+1,MPI_INTEGER,0,MPI_COMM_PICLAS,iERROR) END IF ! IF(DoRestart.OR.PerformLoadBalance) @@ -325,7 +325,7 @@ SUBROUTINE ReadElemTime(single) DO iProc = 0,nProcessors-1 ElemPerProc(iProc) = offsetElemMPIOld(iProc+1) - offsetElemMPIOld(iProc) END DO - CALL MPI_GATHERV(ElemTime,nElems,MPI_DOUBLE_PRECISION,ElemGlobalTime,ElemPerProc,offsetElemMPIOld(0:nProcessors-1),MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,iError) + CALL MPI_GATHERV(ElemTime,nElems,MPI_DOUBLE_PRECISION,ElemGlobalTime,ElemPerProc,offsetElemMPIOld(0:nProcessors-1),MPI_DOUBLE_PRECISION,0,MPI_COMM_PICLAS,iError) ELSE ALLOCATE(ElemTimeTmp(1:nElems)) @@ -335,7 +335,7 @@ SUBROUTINE ReadElemTime(single) counts_recv => INT(MPInElemRecv ) ,& disp_recv => INT(MPIoffsetElemRecv)) ! Communicate PartInt over MPI - CALL MPI_ALLTOALLV(ElemTime,counts_send,disp_send,MPI_DOUBLE_PRECISION,ElemTimeTmp,counts_recv,disp_recv,MPI_DOUBLE_PRECISION,MPI_COMM_WORLD,iError) + CALL MPI_ALLTOALLV(ElemTime,counts_send,disp_send,MPI_DOUBLE_PRECISION,ElemTimeTmp,counts_recv,disp_recv,MPI_DOUBLE_PRECISION,MPI_COMM_PICLAS,iError) END ASSOCIATE DEALLOCATE(ElemTime) @@ -367,7 +367,7 @@ SUBROUTINE ReadElemTime(single) ! When this happens, the root process and its processors that are on the same node always return ElemTimeExists=T ! This points to a corrupt state file (accompanied by SpecID=0 particles within the file) ! If the load balance step is performed without h5 I/O in the future, this check can be removed - CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL DatasetExists(File_ID,'ElemTime',ElemTimeExists) IF(.NOT.ElemTimeExists) CALL abort(__STAMP__,'ElemTime does not exit for some processors in .h5 which indicates a corrupt state file') CALL CloseDataFile() @@ -392,8 +392,8 @@ SUBROUTINE ReadElemTime(single) END IF ! MPIRoot ! Send from root to all other processes - CALL MPI_SCATTERV(ElemGlobalTime, ElemProc, offsetElemMPI, MPI_DOUBLE_PRECISION, ElemTime_tmp, nElems, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, IERROR) - + CALL MPI_SCATTERV(ElemGlobalTime, ElemProc, offsetElemMPI, MPI_DOUBLE_PRECISION, ElemTime_tmp, nElems, MPI_DOUBLE_PRECISION, 0, MPI_COMM_PICLAS, IERROR) + ! Deallocate temporary array IF(MPIRoot) DEALLOCATE(ElemProc) END IF ! FlushInitialState @@ -403,7 +403,7 @@ SUBROUTINE ReadElemTime(single) SDEALLOCATE(ElemTime_tmp) ALLOCATE(ElemTime_tmp(1:nElems)) ElemTime_tmp = 0. - CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL ReadArray('ElemTime',2,(/1_IK,INT(nElems,IK)/),INT(offsetElem,IK),2,RealArray=ElemTime_tmp) CALL CloseDataFile() diff --git a/src/loadbalance/loaddistribution.f90 b/src/loadbalance/loaddistribution.f90 index 1004d2831..2b6596523 100644 --- a/src/loadbalance/loaddistribution.f90 +++ b/src/loadbalance/loaddistribution.f90 @@ -91,7 +91,7 @@ SUBROUTINE SingleStepOptimalPartition(nProcs,OldElems,NewElems,ElemTime) LoadSend = PreSum(OldElems) -CALL MPI_EXSCAN(LoadSend,LowerBoundary,1,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_WORLD,iERROR) +CALL MPI_EXSCAN(LoadSend,LowerBoundary,1,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_PICLAS,iERROR) IF(MPIRoot) LowerBoundary = 0. UpperBoundary = LowerBoundary + PreSum(OldElems) @@ -143,7 +143,7 @@ SUBROUTINE SingleStepOptimalPartition(nProcs,OldElems,NewElems,ElemTime) END IF END DO ! iRank=minRank,maxRank -CALL MPI_ALLTOALL(send_count,1,MPI_INTEGER,recv_count,1, MPI_INTEGER,MPI_COMM_WORLD,iERROR) +CALL MPI_ALLTOALL(send_count,1,MPI_INTEGER,recv_count,1, MPI_INTEGER,MPI_COMM_PICLAS,iERROR) NewElems = SUM(recv_count) DEALLOCATE(PreSum,send_count,recv_count,split) @@ -213,7 +213,7 @@ SUBROUTINE ApplyWeightDistributionMethod(ElemTimeExists) END DO ! Sanity check IF(.NOT.ALLOCATED(PartInt)) CALL abort(__STAMP__,'PartInt is not allocated') ! Missing call to FillParticleData() - CALL MPI_GATHERV(PartInt,nElemsOld,MPI_DOUBLE_PRECISION,PartIntGlob,ElemPerProc,offsetElemMPIOld(0:nProcessors-1),MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,iError) + CALL MPI_GATHERV(PartInt,nElemsOld,MPI_DOUBLE_PRECISION,PartIntGlob,ElemPerProc,offsetElemMPIOld(0:nProcessors-1),MPI_DOUBLE_PRECISION,0,MPI_COMM_PICLAS,iError) PartIntExists = .TRUE. ELSE ! Readin of PartInt: Read in only by MPIRoot in single mode because the root performs the distribution of elements (domain decomposition) @@ -285,7 +285,7 @@ SUBROUTINE ApplyWeightDistributionMethod(ElemTimeExists) #endif /*PARTICLES*/ ! Distribute PartsInElem to all procs (Every proc needs to get the information to arrive at the same timedisc) -CALL MPI_BCAST(PartsInElem,nGlobalElems,MPI_INTEGER,0,MPI_COMM_WORLD,iError) +CALL MPI_BCAST(PartsInElem,nGlobalElems,MPI_INTEGER,0,MPI_COMM_PICLAS,iError) ! Every proc needs to get the information to arrive at the same timedisc ! No historical data and no particles in restart file @@ -332,7 +332,7 @@ SUBROUTINE ApplyWeightDistributionMethod(ElemTimeExists) END SELECT ! WeightDistributionMethod_loc ! Send the load distribution to all other procs -CALL MPI_BCAST(offsetElemMPI,nProcs+1,MPI_INTEGER,0,MPI_COMM_WORLD,iERROR) +CALL MPI_BCAST(offsetElemMPI,nProcs+1,MPI_INTEGER,0,MPI_COMM_PICLAS,iERROR) #ifdef PARTICLES ! Set PartDistri for every processor @@ -600,7 +600,7 @@ SUBROUTINE WeightDistribution_SingleStepOptimal(nProcs,nGlobalElems,ElemGlobalTi REAL :: LoadDiff( 0:nProcs-1) !=================================================================================================================================== ! Distribute ElemGlobalTime to all procs -CALL MPI_BCAST(ElemGlobalTime,nGlobalElems,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,iError) +CALL MPI_BCAST(ElemGlobalTime,nGlobalElems,MPI_DOUBLE_PRECISION,0,MPI_COMM_PICLAS,iError) ! Do Rebalance WeightSum = 0. @@ -698,7 +698,7 @@ SUBROUTINE WeightDistribution_SingleStepOptimal(nProcs,nGlobalElems,ElemGlobalTi ErrorCode = 0 IF(NewElems.LE.0) ErrorCode = ErrorCode+100 - CALL MPI_ALLGATHER(NewElems,1,MPI_INTEGER,ElemDistri(:),1,MPI_INTEGER,MPI_COMM_WORLD,iERROR) + CALL MPI_ALLGATHER(NewElems,1,MPI_INTEGER,ElemDistri(:),1,MPI_INTEGER,MPI_COMM_PICLAS,iERROR) ! calculate proc offset offsetElemMPI(0) = 0 @@ -1317,7 +1317,7 @@ SUBROUTINE WriteElemTimeStatistics(WriteHeader,time_opt,iter_opt) ! Get process memory info CALL ProcessMemUsage(memory(1),memory(2),memory(3)) ! memUsed,memAvail,memTotal -! only CN roots communicate available and total memory info (count once per node) +! Only CN roots communicate available and total memory info (count once per node) #if USE_MPI #if defined(MEASURE_MPI_WAIT) CALL SYSTEM_CLOCK(count=CounterStart) @@ -1379,7 +1379,7 @@ SUBROUTINE WriteElemTimeStatistics(WriteHeader,time_opt,iter_opt) !MemUsagePercent = 99.32 IF((memory(1).GT.memory(4)).AND.(MemUsagePercent.GT.95.0))THEN CALL set_formatting("red") - SWRITE(UNIT_stdOut,'(A,F5.2,A)') ' WARNING: Memory reaching maximum, RAM is at ',MemUsagePercent,'%' + SWRITE(UNIT_stdOut,'(A,F6.2,A)') ' WARNING: Memory reaching maximum, RAM is at ',MemUsagePercent,'%' CALL clear_formatting() END IF END IF ! WriteHeader diff --git a/src/mesh/mesh.f90 b/src/mesh/mesh.f90 index 8e6761d02..8ecdf1833 100644 --- a/src/mesh/mesh.f90 +++ b/src/mesh/mesh.f90 @@ -127,7 +127,8 @@ SUBROUTINE InitMesh(meshMode,MeshFile_IN) !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT/OUTPUT VARIABLES INTEGER,INTENT(IN) :: meshMode !< 0: only read and build Elem_xGP, - !< -1: as 0 + build connectivity and read node info (automatically read for PARTICLES=ON) + !< -2: as 0 + build connectivity and always set ReadNodes=T: read node info (automatically read for PARTICLES=ON) + build FacexGP and keep NodeCoords + !< -1: as 0 + build connectivity and always set ReadNodes=T: read node info (automatically read for PARTICLES=ON) !< 1: as 0 + build connectivity !< 2: as 1 + calc metrics !< 3: as 2 but skip InitParticleMesh @@ -199,7 +200,7 @@ SUBROUTINE InitMesh(meshMode,MeshFile_IN) END IF IF (.NOT.(PerformLoadBalance.AND.(.NOT.UseH5IOLoadBalance))) THEN #endif /*USE_LOADBALANCE*/ - CALL OpenDataFile(MeshFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(MeshFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL ReadAttribute(File_ID,'Ngeo',1,IntScalar=NGeo) CALL PrintOption('NGeo','INFO',IntOpt=NGeo) CALL CloseDataFile() @@ -293,7 +294,7 @@ SUBROUTINE InitMesh(meshMode,MeshFile_IN) LBWRITE(UNIT_stdOut,'(A)') "NOW CALLING fillMeshInfo..." #if USE_HDG && USE_LOADBALANCE ! Call with meshMode to check whether, e.g., HDG load balance info need to be determined or not - CALL fillMeshInfo(ABS(meshMode)) + CALL fillMeshInfo(meshMode) #else CALL fillMeshInfo() #endif /*USE_HDG && USE_LOADBALANCE*/ @@ -304,7 +305,7 @@ SUBROUTINE InitMesh(meshMode,MeshFile_IN) END IF ! meshMode.GT.0 -IF (ABS(meshMode).GT.1) THEN +IF ((ABS(meshMode).GT.1)) THEN ! ----- CONNECTIVITY IS NOW COMPLETE AT THIS POINT ----- @@ -364,7 +365,7 @@ SUBROUTINE InitMesh(meshMode,MeshFile_IN) #ifndef PARTICLES ! dealloacte pointers - LBWRITE(UNIT_stdOut,'(A)') "NOW CALLING deleteMeshPointer..." + LBWRITE(UNIT_stdOut,'(A)') "InitMesh: NOW CALLING deleteMeshPointer..." CALL deleteMeshPointer() #endif @@ -372,12 +373,12 @@ SUBROUTINE InitMesh(meshMode,MeshFile_IN) CALL InitElemVolumes() #ifndef PARTICLES - DEALLOCATE(NodeCoords) + IF(meshMode.GT.1) DEALLOCATE(NodeCoords) #endif DEALLOCATE(dXCL_N) DEALLOCATE(Ja_Face) - IF(ABS(meshMode).NE.3)THEN + IF((ABS(meshMode).NE.3).AND.(meshMode.GT.1))THEN #ifdef PARTICLES IF(RadialWeighting%DoRadialWeighting) THEN usevMPF = .TRUE. @@ -719,9 +720,9 @@ SUBROUTINE GetMeshMinMaxBoundaries() xmax_loc(3) = xyzMinMax(6) ! Find global min - CALL MPI_ALLREDUCE(xmin_loc(1:3),xmin(1:3), 3, MPI_DOUBLE_PRECISION, MPI_MIN, MPI_COMM_WORLD, IERROR) + CALL MPI_ALLREDUCE(xmin_loc(1:3),xmin(1:3), 3, MPI_DOUBLE_PRECISION, MPI_MIN, MPI_COMM_PICLAS, IERROR) ! Find global max - CALL MPI_ALLREDUCE(xmax_loc(1:3),xmax(1:3), 3, MPI_DOUBLE_PRECISION, MPI_MAX, MPI_COMM_WORLD, IERROR) + CALL MPI_ALLREDUCE(xmax_loc(1:3),xmax(1:3), 3, MPI_DOUBLE_PRECISION, MPI_MAX, MPI_COMM_PICLAS, IERROR) ! Map global min/max values to xyzMinMax(1:6) xyzMinMax(1) = xmin(1) @@ -805,6 +806,8 @@ SUBROUTINE InitElemVolumes() USE MOD_Particle_Mesh_Vars ,ONLY: nComputeNodeElems,offsetComputeNodeElem USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_SHARED,myComputeNodeRank,MPI_COMM_LEADERS_SHARED USE MOD_Particle_Mesh_Vars ,ONLY: ElemVolume_Shared_Win,ElemCharLength_Shared_Win +#else +USE MOD_Globals ,ONLY: MPI_COMM_PICLAS #endif /*PARTICLES*/ #endif /*USE_MPI*/ #if USE_LOADBALANCE @@ -891,7 +894,7 @@ SUBROUTINE InitElemVolumes() CALL MPI_BCAST(MeshVolume,1, MPI_DOUBLE_PRECISION,0,MPI_COMM_SHARED,iERROR) #else ! In this case, no shared array is created and all arrays are processor-local -CALL MPI_ALLREDUCE(LocalVolume,MeshVolume,1,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_WORLD,IERROR) +CALL MPI_ALLREDUCE(LocalVolume,MeshVolume,1,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_PICLAS,IERROR) #endif /*PARTICLES*/ #else MeshVolume = LocalVolume @@ -929,8 +932,7 @@ SUBROUTINE setSideRanges() USE MOD_Globals ,ONLY: UNIT_StdOut USE MOD_Mesh_Vars ,ONLY: nGlobalUniqueSidesFromMesh,nGlobalUniqueSides,nMortarMPISides,nUniqueSides #if USE_MPI -USE MOD_Globals ,ONLY: myrank -USE MOD_Globals ,ONLY: iError,MPI_COMM_WORLD +USE MOD_Globals ,ONLY: myrank,MPI_COMM_PICLAS,iError USE mpi #endif /*USE_MPI*/ #endif /*USE_HDG*/ @@ -973,7 +975,7 @@ SUBROUTINE setSideRanges() #if USE_HDG nUniqueSides = lastMPISide_MINE + nMortarMPISides !big mortars are at the end of the side list! #if USE_MPI -CALL MPI_ALLREDUCE(nUniqueSides,nGlobalUniqueSides,1,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,iError) +CALL MPI_ALLREDUCE(nUniqueSides,nGlobalUniqueSides,1,MPI_INTEGER,MPI_SUM,MPI_COMM_PICLAS,iError) #else nGlobalUniqueSides=nSides #endif /*USE_MPI*/ diff --git a/src/mesh/mesh_readin.f90 b/src/mesh/mesh_readin.f90 index 52a7e9f74..6fe6d1b86 100644 --- a/src/mesh/mesh_readin.f90 +++ b/src/mesh/mesh_readin.f90 @@ -42,6 +42,11 @@ MODULE MOD_Mesh_ReadIn MODULE PROCEDURE INVMAP END INTERFACE +INTERFACE FinalizeMeshReadin + MODULE PROCEDURE FinalizeMeshReadin +END INTERFACE + +PUBLIC :: FinalizeMeshReadin PUBLIC::ReadMesh,Qsort1Int,INVMAP !=================================================================================================================================== @@ -283,7 +288,7 @@ SUBROUTINE ReadMesh(FileString,ReadNodes) GETTIME(StartT) ! Get ElemInfo from Mesh file - CALL OpenDataFile(FileString,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(FileString,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL GetDataSize(File_ID,'ElemInfo',nDims,HSize) CALL ReadAttribute(File_ID,'nUniqueSides',1,IntScalar=nGlobalUniqueSidesFromMesh) CALL ReadAttribute(File_ID,'nSides',1,IntScalar=nNonUniqueGlobalSides) @@ -383,7 +388,7 @@ SUBROUTINE ReadMesh(FileString,ReadNodes) #if defined(PARTICLES) && USE_LOADBALANCE IF (.NOT.PerformLoadBalance) THEN #endif /*defined(PARTICLES) && USE_LOADBALANCE*/ - CALL OpenDataFile(FileString,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(FileString,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL ReadBCs() #if defined(PARTICLES) && USE_LOADBALANCE END IF @@ -633,7 +638,7 @@ SUBROUTINE ReadMesh(FileString,ReadNodes) #if defined(PARTICLES) && USE_LOADBALANCE IF (.NOT.PerformLoadBalance) & #endif /*defined(PARTICLES) && USE_LOADBALANCE*/ - CALL OpenDataFile(FileString,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(FileString,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) ! Backup required if useCurveds=F NGeoOld = NGeo @@ -799,7 +804,7 @@ SUBROUTINE ReadMesh(FileString,ReadNodes) #endif #if USE_MPI -CALL MPI_ALLREDUCE(MPI_IN_PLACE,ReduceData,11,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,iError) +CALL MPI_ALLREDUCE(MPI_IN_PLACE,ReduceData,11,MPI_INTEGER,MPI_SUM,MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ nGlobalMortarSides=ReduceData(9) @@ -1007,7 +1012,7 @@ SUBROUTINE ReadMeshNodes() offsetNodeID => INT(offsetNodeID,IK) ) ALLOCATE(NodeCoords_indx(3,nNodeIDs)) ! read all nodes - CALL OpenDataFile(MeshFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(MeshFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL ReadArray('NodeCoords',2,(/3_IK,nNodeIDs/),offsetNodeID,2,RealArray=NodeCoords_indx) CALL CloseDataFile() END ASSOCIATE @@ -1020,7 +1025,7 @@ SUBROUTINE ReadMeshNodes() nNodeIDs => INT(nNodeIDs,IK) ,& offsetNodeID => INT(offsetNodeID,IK) ) ALLOCATE(NodeInfo(FirstNodeInd:LastNodeInd)) - CALL OpenDataFile(MeshFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(MeshFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL ReadArray('GlobalNodeIDs',1,(/nNodeIDs/),offsetNodeID,1,IntegerArray_i4=NodeInfo) CALL CloseDataFile() END ASSOCIATE @@ -1328,4 +1333,94 @@ SUBROUTINE Partition1Int(A,marker) RETURN END SUBROUTINE Partition1Int + +SUBROUTINE FinalizeMeshReadin(meshMode) +!=================================================================================================================================== +! Finalizes the shared mesh readin +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Mesh_Vars +USE MOD_Particle_Mesh_Vars +#if USE_MPI +USE MOD_MPI_Shared +USE MOD_MPI_Shared_Vars +USE MOD_Particle_Vars ,ONLY: Symmetry +#endif +#if USE_LOADBALANCE +USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance +#endif /*USE_LOADBALANCE*/ +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT/OUTPUT VARIABLES +INTEGER,INTENT(IN) :: meshMode !< 0: only read and build Elem_xGP, + !< -1: as 0 + build connectivity and read node info (automatically read for PARTICLES=ON) + !< 1: as 0 + build connectivity + !< 2: as 1 + calc metrics + !< 3: as 2 but skip InitParticleMesh +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +!=================================================================================================================================== +! First, free every shared memory window. This requires MPI_BARRIER as per MPI3.1 specification +#if USE_MPI && defined(PARTICLES) +CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) + +! symmetry sides and elem volumes/characteristic lengths +IF(ABS(meshMode).GT.1)THEN + IF(Symmetry%Order.EQ.2) CALL UNLOCK_AND_FREE(SideIsSymSide_Shared_Win) + CALL UNLOCK_AND_FREE(ElemVolume_Shared_Win) + CALL UNLOCK_AND_FREE(ElemCharLength_Shared_Win) +END IF ! ABS(meshMode).GT.1 +#endif /*USE_MPI && defined(PARTICLES)*/ + +! Then, free the pointers or arrays +ADEALLOCATE(SideIsSymSide_Shared) +ADEALLOCATE(ElemVolume_Shared) +ADEALLOCATE(ElemCharLength_Shared) + +#if USE_MPI +! Free communication arrays +SDEALLOCATE(displsElem) +SDEALLOCATE(recvcountElem) +SDEALLOCATE(displsSide) +SDEALLOCATE(recvcountSide) + +#if USE_LOADBALANCE +IF (PerformLoadBalance) THEN + CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) + RETURN +END IF +#endif /*USE_LOADBALANCE*/ + +! elems +CALL UNLOCK_AND_FREE(ElemInfo_Shared_Win) + +! sides +#if defined(PARTICLES) +CALL UNLOCK_AND_FREE(SideInfo_Shared_Win) +#endif /*defined(PARTICLES)*/ + +! nodes +CALL UNLOCK_AND_FREE(NodeInfo_Shared_Win) +CALL UNLOCK_AND_FREE(NodeCoords_Shared_Win) + +CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) +#endif /*USE_MPI*/ + +ADEALLOCATE(ElemInfo_Shared) +ADEALLOCATE(SideInfo_Shared) +ADEALLOCATE(NodeInfo_Shared) +ADEALLOCATE(NodeCoords_Shared) + +! Free communication arrays +#if USE_MPI +SDEALLOCATE(displsNode) +SDEALLOCATE(recvcountNode) +#endif /*USE_MPI*/ + +END SUBROUTINE FinalizeMeshReadin + + + END MODULE MOD_Mesh_ReadIn diff --git a/src/mesh/mesh_tools.f90 b/src/mesh/mesh_tools.f90 index aee6bafca..e21c50e21 100644 --- a/src/mesh/mesh_tools.f90 +++ b/src/mesh/mesh_tools.f90 @@ -408,7 +408,7 @@ END FUNCTION GetGlobalSide2CNTotalSide SUBROUTINE GetMasteriLocSides() ! MODULES USE MOD_PreProc -USE MOD_globals ,ONLY: abort,MPI_COMM_WORLD +USE MOD_globals ,ONLY: abort USE MOD_Mesh_Vars ,ONLY: MortarType,SideToElem,MortarInfo USE MOD_Mesh_Vars ,ONLY: firstMortarInnerSide,lastMortarInnerSide USE MOD_HDG_Vars ,ONLY: nGP_face, iLocSides @@ -547,7 +547,7 @@ END SUBROUTINE LambdaSideToMaster SUBROUTINE BuildSideToNonUniqueGlobalSide() ! MODULES #if USE_DEBUG -USE MOD_Globals ,ONLY: myrank,UNIT_StdOut,MPI_COMM_WORLD +USE MOD_Globals ,ONLY: myrank,UNIT_StdOut,MPI_COMM_PICLAS #endif /*USE_DEBUG*/ USE MOD_Globals ,ONLY: iError USE MOD_Mesh_Vars ,ONLY: MortarType,ElemInfo,SideToNonUniqueGlobalSide,nSides,nElems,ElemToSide,offsetElem,MortarInfo @@ -562,7 +562,7 @@ SUBROUTINE BuildSideToNonUniqueGlobalSide() INTEGER :: iMortar,nMortars INTEGER :: locMortarSide #if USE_DEBUG -INTEGER :: checkRank +INTEGER :: checkRank ! Only for debugging #endif /*USE_DEBUG*/ !=================================================================================================================================== #if USE_DEBUG @@ -625,7 +625,7 @@ SUBROUTINE BuildSideToNonUniqueGlobalSide() END DO END DO ! iElem #if USE_DEBUG -IF(myrank.eq.0.AND.checkRank.GT.-1) read*; CALL MPI_BARRIER(MPI_COMM_WORLD,iError) +IF(myrank.eq.0.AND.checkRank.GT.-1) read*; CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif /*USE_DEBUG*/ END SUBROUTINE BuildSideToNonUniqueGlobalSide #endif /*USE_LOADBALANCE*/ @@ -769,4 +769,4 @@ PPURE SUBROUTINE GetCornerNodeMapCGNS(NgeoLoc,CornerNodesCGNS,NodeMapCGNS) END SUBROUTINE GetCornerNodeMapCGNS -END MODULE MOD_Mesh_Tools \ No newline at end of file +END MODULE MOD_Mesh_Tools diff --git a/src/mesh/metrics.f90 b/src/mesh/metrics.f90 index e9372a682..39ae37390 100644 --- a/src/mesh/metrics.f90 +++ b/src/mesh/metrics.f90 @@ -409,9 +409,9 @@ SUBROUTINE CalcMetrics(XCL_NGeo_Out,dXCL_NGeo_out) ! Communicate smallest ref. Jacobian and display #if USE_MPI IF(MPIroot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE , SmallestscaledJacRef , 1 , MPI_DOUBLE_PRECISION , MPI_MIN , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(MPI_IN_PLACE , SmallestscaledJacRef , 1 , MPI_DOUBLE_PRECISION , MPI_MIN , 0 , MPI_COMM_PICLAS , iError) ELSE - CALL MPI_REDUCE(SmallestscaledJacRef , 0 , 1 , MPI_DOUBLE_PRECISION , MPI_MIN , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(SmallestscaledJacRef , 0 , 1 , MPI_DOUBLE_PRECISION , MPI_MIN , 0 , MPI_COMM_PICLAS , iError) END IF #endif /*USE_MPI*/ LBWRITE (*,'(A,ES18.10E3,A,I0,A,ES13.5E3)') " Smallest scaled Jacobian in reference system: ",SmallestscaledJacRef,& diff --git a/src/mesh/prepare_mesh.f90 b/src/mesh/prepare_mesh.f90 index a02668ab6..7209f6129 100644 --- a/src/mesh/prepare_mesh.f90 +++ b/src/mesh/prepare_mesh.f90 @@ -623,7 +623,7 @@ SUBROUTINE setLocalSideIDs() ! CAUTION: MY-MORTAR-MPI-Sides are missing IF(ALLOCATED(offsetSideMPI))DEALLOCATE(offsetSideMPI) ALLOCATE(offsetSideMPI(nProcessors)) -CALL MPI_ALLGATHER(nSides-nMPISides_YOUR,1,MPI_INTEGER,offsetSideMPI,1,MPI_INTEGER,MPI_COMM_WORLD,IERROR) +CALL MPI_ALLGATHER(nSides-nMPISides_YOUR,1,MPI_INTEGER,offsetSideMPI,1,MPI_INTEGER,MPI_COMM_PICLAS,IERROR) offsetSide=0 ! set default for restart!!! DO iProc=1, myrank offsetSide = offsetSide + offsetSideMPI(iProc) @@ -659,8 +659,8 @@ SUBROUTINE setLocalSideIDs() ALLOCATE(nNBProcs_glob(1)) ! dummy for debug ALLOCATE(ProcInfo_glob(1,1)) ! dummy for debug END IF !MPIroot -CALL MPI_GATHER(nNBProcs,1,MPI_INTEGER,nNBProcs_glob,1,MPI_INTEGER,0,MPI_COMM_WORLD,iError) -CALL MPI_GATHER(ProcInfo,9,MPI_INTEGER,ProcInfo_glob,9,MPI_INTEGER,0,MPI_COMM_WORLD,iError) +CALL MPI_GATHER(nNBProcs,1,MPI_INTEGER,nNBProcs_glob,1,MPI_INTEGER,0,MPI_COMM_PICLAS,iError) +CALL MPI_GATHER(ProcInfo,9,MPI_INTEGER,ProcInfo_glob,9,MPI_INTEGER,0,MPI_COMM_PICLAS,iError) IF(MPIroot)THEN nNBmax=MAXVAL(nNBProcs_glob) ! count, total number of columns in table ALLOCATE(NBinfo_glob(6,nNBmax,0:nProcessors)) @@ -668,7 +668,7 @@ SUBROUTINE setLocalSideIDs() ELSE ALLOCATE(NBinfo_glob(1,1,1)) ! dummy for debug END IF -CALL MPI_BCAST(nNBmax,1,MPI_INTEGER,0,MPI_COMM_WORLD,iError) +CALL MPI_BCAST(nNBmax,1,MPI_INTEGER,0,MPI_COMM_PICLAS,iError) ALLOCATE(NBinfo(6,nNbmax)) NBinfo=0 NBinfo(1,1:nNBProcs)=NBProc @@ -677,7 +677,7 @@ SUBROUTINE setLocalSideIDs() NBinfo(4,1:nNBProcs)=nMPISides_YOUR_Proc NBinfo(5,1:nNBProcs)=offsetMPISides_MINE(0:nNBProcs-1) NBinfo(6,1:nNBProcs)=offsetMPISides_YOUR(0:nNBProcs-1) -CALL MPI_GATHER(NBinfo,6*nNBmax,MPI_INTEGER,NBinfo_glob,6*nNBmax,MPI_INTEGER,0,MPI_COMM_WORLD,iError) +CALL MPI_GATHER(NBinfo,6*nNBmax,MPI_INTEGER,NBinfo_glob,6*nNBmax,MPI_INTEGER,0,MPI_COMM_PICLAS,iError) DEALLOCATE(NBinfo) IF(MPIroot)THEN OPEN(NEWUNIT=ioUnit,FILE=filename,STATUS='REPLACE') @@ -932,11 +932,11 @@ SUBROUTINE fillMeshInfo() #if USE_MPI IF(MPIroot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,nSides_flip,5,MPI_INTEGER,MPI_SUM,0,MPI_COMM_WORLD,iError) - CALL MPI_REDUCE(MPI_IN_PLACE ,nSides_MortarType,3,MPI_INTEGER,MPI_SUM,0,MPI_COMM_WORLD,iError) + CALL MPI_REDUCE(MPI_IN_PLACE,nSides_flip,5,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,iError) + CALL MPI_REDUCE(MPI_IN_PLACE ,nSides_MortarType,3,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,iError) ELSE - CALL MPI_REDUCE(nSides_flip,dummy,5,MPI_INTEGER,MPI_SUM,0,MPI_COMM_WORLD,iError) - CALL MPI_REDUCE(nSides_MortarType,nSides_MortarType,3,MPI_INTEGER,MPI_SUM,0,MPI_COMM_WORLD,iError) + CALL MPI_REDUCE(nSides_flip,dummy,5,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,iError) + CALL MPI_REDUCE(nSides_MortarType,nSides_MortarType,3,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,iError) END IF #endif /*USE_MPI*/ LBWRITE(UNIT_StdOut,'(132("."))') @@ -1192,7 +1192,7 @@ SUBROUTINE exchangeFlip() SideID_start=OffsetMPISides_MINE(iNbProc-1)+1 SideID_end =OffsetMPISides_MINE(iNbProc) CALL MPI_ISEND(Flip_MINE(SideID_start:SideID_end),nSendVal,MPI_INTEGER, & - nbProc(iNbProc),0,MPI_COMM_WORLD,SendRequest(iNbProc),iError) + nbProc(iNbProc),0,MPI_COMM_PICLAS,SendRequest(iNbProc),iError) END IF ! Start receive flip to YOUR IF(nMPISides_YOUR_Proc(iNbProc).GT.0)THEN @@ -1200,7 +1200,7 @@ SUBROUTINE exchangeFlip() SideID_start=OffsetMPISides_YOUR(iNbProc-1)+1 SideID_end =OffsetMPISides_YOUR(iNbProc) CALL MPI_IRECV(Flip_YOUR(SideID_start:SideID_end),nRecVal,MPI_INTEGER, & - nbProc(iNbProc),0,MPI_COMM_WORLD,RecRequest(iNbProc),iError) + nbProc(iNbProc),0,MPI_COMM_PICLAS,RecRequest(iNbProc),iError) END IF END DO !iProc=1,nNBProcs DO iNbProc=1,nNbProcs @@ -1287,7 +1287,7 @@ SUBROUTINE exchangeElemID() SideID_end =OffsetMPISides_send(iNbProc,2) IF(nSendVal.GT.0)THEN CALL MPI_ISEND(ElemID_MINE(SideID_start:SideID_end),nSendVal,MPI_INTEGER, & - nbProc(iNbProc),0,MPI_COMM_WORLD,SendRequest(iNbProc),iError) + nbProc(iNbProc),0,MPI_COMM_PICLAS,SendRequest(iNbProc),iError) END IF ! Start receive flip to YOUR nRecVal =nMPISides_rec(iNbProc,2) @@ -1295,7 +1295,7 @@ SUBROUTINE exchangeElemID() SideID_end =OffsetMPISides_rec(iNbProc,2) IF(nRecVal.GT.0)THEN CALL MPI_IRECV(ElemID_YOUR(SideID_start:SideID_end),nRecVal,MPI_INTEGER, & - nbProc(iNbProc),0,MPI_COMM_WORLD,RecRequest(iNbProc),iError) + nbProc(iNbProc),0,MPI_COMM_PICLAS,RecRequest(iNbProc),iError) END IF END DO !iProc=1,nNBProcs DO iNbProc=1,nNbProcs @@ -1315,7 +1315,7 @@ SUBROUTINE exchangeElemID() SideID_end =OffsetMPISides_send(iNbProc,1) IF(nSendVal.GT.0)THEN CALL MPI_ISEND(ElemID_MINE(SideID_start:SideID_end),nSendVal,MPI_INTEGER, & - nbProc(iNbProc),0,MPI_COMM_WORLD,SendRequest(iNbProc),iError) + nbProc(iNbProc),0,MPI_COMM_PICLAS,SendRequest(iNbProc),iError) END IF ! Start receive flip to YOUR nRecVal =nMPISides_rec(iNbProc,1) @@ -1323,7 +1323,7 @@ SUBROUTINE exchangeElemID() SideID_end =OffsetMPISides_rec(iNbProc,1) IF(nRecVal.GT.0)THEN CALL MPI_IRECV(ElemID_YOUR(SideID_start:SideID_end),nRecVal,MPI_INTEGER, & - nbProc(iNbProc),0,MPI_COMM_WORLD,RecRequest(iNbProc),iError) + nbProc(iNbProc),0,MPI_COMM_PICLAS,RecRequest(iNbProc),iError) END IF END DO !iProc=1,nNBProcs DO iNbProc=1,nNbProcs diff --git a/src/mpi/mpi.f90 b/src/mpi/mpi.f90 index 5e4c10f40..eb4577b96 100644 --- a/src/mpi/mpi.f90 +++ b/src/mpi/mpi.f90 @@ -110,17 +110,15 @@ SUBROUTINE InitMPI() CALL MPI_INIT(iError) CALL MPI_INITIALIZED(initDone,iError) IF(.NOT.initDone) CALL MPI_INIT(iError) - IF(iError .NE. 0) & - CALL Abort(__STAMP__,'Error in MPI_INIT',iError) - MPI_COMM_LOC = MPI_COMM_WORLD + IF(iError .NE. 0) CALL Abort(__STAMP__,'Error in MPI_INIT',iError) + ! General communicator + CALL MPI_COMM_DUP (MPI_COMM_WORLD,MPI_COMM_PICLAS,iError) + MPI_COMM_LOC = MPI_COMM_PICLAS END IF CALL MPI_COMM_RANK(MPI_COMM_LOC, myRank , iError) CALL MPI_COMM_SIZE(MPI_COMM_LOC, nProcessors, iError) -IF(iError .NE. 0) & - CALL Abort(& - __STAMP__& - ,'Could not get rank and number of processors',iError) +IF(iError .NE. 0) CALL Abort(__STAMP__,'Could not get rank and number of processors',iError) MPIRoot=(myRank .EQ. 0) #else /*USE_MPI*/ myRank = 0 @@ -130,7 +128,6 @@ SUBROUTINE InitMPI() MPILocalRoot=.TRUE. #endif /*USE_MPI*/ -! At this point the initialization is not completed. We first have to create a new MPI communicator. MPIInitIsDone will be set END SUBROUTINE InitMPI @@ -198,13 +195,16 @@ SUBROUTINE InitMPIvars() GroupSize=GETINT('GroupSize','0') IF(GroupSize.LT.1)THEN ! group procs by node ! Split the node communicator (shared memory) from the global communicator on physical processor or node level -#if (CORE_SPLIT==1) - CALL MPI_COMM_SPLIT(MPI_COMM_WORLD,myRank,0,MPI_COMM_NODE,iError) -#elif (CORE_SPLIT==0) +#if (CORE_SPLIT==0) + ! 1.) MPI_COMM_TYPE_SHARED ! Note that using SharedMemoryMethod=OMPI_COMM_TYPE_CORE somehow does not work in every case (intel/amd processors) ! Also note that OMPI_COMM_TYPE_CORE is undefined when not using OpenMPI - CALL MPI_COMM_SPLIT_TYPE(MPI_COMM_WORLD,SharedMemoryMethod,0,MPI_INFO_NULL,MPI_COMM_NODE,IERROR) + CALL MPI_COMM_SPLIT_TYPE(MPI_COMM_PICLAS,SharedMemoryMethod,0,MPI_INFO_NULL,MPI_COMM_NODE,IERROR) +#elif (CORE_SPLIT==1) + ! 2.) OMPI_COMM_TYPE_CORE + CALL MPI_COMM_SPLIT(MPI_COMM_PICLAS,myRank,0,MPI_COMM_NODE,iError) #else + ! 3.) PICLAS_COMM_TYPE_NODE ! Check if more nodes than procs are required or ! if the resulting split would create unequal procs per node IF((CORE_SPLIT.GE.nProcessors_Global).OR.(MOD(nProcessors_Global,CORE_SPLIT).GT.0))THEN @@ -216,11 +216,11 @@ SUBROUTINE InitMPIvars() ! Group procs so that every CORE_SPLIT procs are in the same group color = INT(REAL(myrank*CORE_SPLIT)/REAL(nProcessors_Global))+1 END IF ! (CORE_SPLIT.GE.nProcessors_Global).OR.(MOD().GT.0) - CALL MPI_COMM_SPLIT(MPI_COMM_WORLD,color,0,MPI_COMM_NODE,iError) + CALL MPI_COMM_SPLIT(MPI_COMM_PICLAS,color,0,MPI_COMM_NODE,iError) #endif ELSE ! use groupsize color=myRank/GroupSize - CALL MPI_COMM_SPLIT(MPI_COMM_WORLD,color,0,MPI_COMM_NODE,iError) + CALL MPI_COMM_SPLIT(MPI_COMM_PICLAS,color,0,MPI_COMM_NODE,iError) END IF CALL MPI_COMM_RANK(MPI_COMM_NODE,myLocalRank,iError) CALL MPI_COMM_SIZE(MPI_COMM_NODE,nLocalProcs,iError) @@ -240,12 +240,12 @@ SUBROUTINE InitMPIvars() myLeaderRank=-1 myWorkerRank=-1 IF(myLocalRank.EQ.0)THEN - CALL MPI_COMM_SPLIT(MPI_COMM_WORLD,0,0,MPI_COMM_LEADERS,iError) + CALL MPI_COMM_SPLIT(MPI_COMM_PICLAS,0,0,MPI_COMM_LEADERS,iError) CALL MPI_COMM_RANK( MPI_COMM_LEADERS,myLeaderRank,iError) CALL MPI_COMM_SIZE( MPI_COMM_LEADERS,nLeaderProcs,iError) nWorkerProcs=nProcessors-nLeaderProcs ELSE - CALL MPI_COMM_SPLIT(MPI_COMM_WORLD,1,0,MPI_COMM_WORKERS,iError) + CALL MPI_COMM_SPLIT(MPI_COMM_PICLAS,1,0,MPI_COMM_WORKERS,iError) CALL MPI_COMM_RANK( MPI_COMM_WORKERS,myWorkerRank,iError) CALL MPI_COMM_SIZE( MPI_COMM_WORKERS,nWorkerProcs,iError) nLeaderProcs=nProcessors-nWorkerProcs @@ -284,7 +284,7 @@ SUBROUTINE StartReceiveMPIData(firstDim,FaceData,LowerBound,UpperBound,MPIReques SideID_start=OffsetMPISides_rec(iNbProc-1,SendID)+1 SideID_end =OffsetMPISides_rec(iNbProc,SendID) CALL MPI_IRECV(FaceData(:,:,:,SideID_start:SideID_end),nRecVal,MPI_DOUBLE_PRECISION, & - nbProc(iNbProc),0,MPI_COMM_WORLD,MPIRequest(iNbProc),iError) + nbProc(iNbProc),0,MPI_COMM_PICLAS,MPIRequest(iNbProc),iError) ELSE MPIRequest(iNbProc)=MPI_REQUEST_NULL END IF @@ -319,7 +319,7 @@ SUBROUTINE StartSendMPIData(firstDim,FaceData,LowerBound,UpperBound,MPIRequest,S SideID_start=OffsetMPISides_send(iNbProc-1,SendID)+1 SideID_end =OffsetMPISides_send(iNbProc,SendID) CALL MPI_ISEND(FaceData(:,:,:,SideID_start:SideID_end),nSendVal,MPI_DOUBLE_PRECISION, & - nbProc(iNbProc),0,MPI_COMM_WORLD,MPIRequest(iNbProc),iError) + nbProc(iNbProc),0,MPI_COMM_PICLAS,MPIRequest(iNbProc),iError) ELSE MPIRequest(iNbProc)=MPI_REQUEST_NULL END IF @@ -413,14 +413,14 @@ SUBROUTINE StartReceiveMPIDataInt(firstDim,FaceData,LowerBound,UpperBound,MPIReq SideID_start=OffsetMPISides_rec(iNbProc-1,SendID)+1 SideID_end =OffsetMPISides_rec(iNbProc,SendID) CALL MPI_IRECV(FaceData(:,SideID_start:SideID_end),nRecVal,MPI_INTEGER, & - nbProc(iNbProc),0,MPI_COMM_WORLD,MPIRequest(iNbProc),iError) + nbProc(iNbProc),0,MPI_COMM_PICLAS,MPIRequest(iNbProc),iError) ELSE MPIRequest(iNbProc)=MPI_REQUEST_NULL END IF END DO !iProc=1,nNBProcs END SUBROUTINE StartReceiveMPIDataInt - - + + !=================================================================================================================================== !> See above, but for for send direction !=================================================================================================================================== @@ -448,7 +448,7 @@ SUBROUTINE StartSendMPIDataInt(firstDim,FaceData,LowerBound,UpperBound,MPIReques SideID_start=OffsetMPISides_send(iNbProc-1,SendID)+1 SideID_end =OffsetMPISides_send(iNbProc,SendID) CALL MPI_ISEND(FaceData(:,SideID_start:SideID_end),nSendVal,MPI_INTEGER, & - nbProc(iNbProc),0,MPI_COMM_WORLD,MPIRequest(iNbProc),iError) + nbProc(iNbProc),0,MPI_COMM_PICLAS,MPIRequest(iNbProc),iError) ELSE MPIRequest(iNbProc)=MPI_REQUEST_NULL END IF @@ -506,6 +506,7 @@ SUBROUTINE FinalizeMPI() ! Free the communicators IF(MPI_COMM_NODE .NE.MPI_COMM_NULL) CALL MPI_COMM_FREE(MPI_COMM_NODE ,IERROR) IF(MPI_COMM_LEADERS.NE.MPI_COMM_NULL) CALL MPI_COMM_FREE(MPI_COMM_LEADERS,IERROR) +IF(MPI_COMM_WORKERS.NE.MPI_COMM_NULL) CALL MPI_COMM_FREE(MPI_COMM_WORKERS,IERROR) #if USE_LOADBALANCE IF (.NOT.(PerformLoadBalance.AND.(.NOT.UseH5IOLoadBalance))) THEN @@ -614,19 +615,19 @@ SUBROUTINE OutputMPIW8Time() IF(MPIroot)THEN ALLOCATE(MPIW8TimeProc(MPIW8SIZE*nProcessors)) ALLOCATE(MPIW8CountProc(MPIW8SIZE*nProcessors)) - CALL MPI_REDUCE(MPIW8TimeSim , MPIW8TimeSimeGlobal , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(MPIW8Time , MPIW8TimeGlobal , MPIW8SIZE , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(MPIW8Count , MPIW8CountGlobal , MPIW8SIZE , MPI_INTEGER8 , MPI_SUM , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(MPIW8TimeSim , MPIW8TimeSimeGlobal , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(MPIW8Time , MPIW8TimeGlobal , MPIW8SIZE , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(MPIW8Count , MPIW8CountGlobal , MPIW8SIZE , MPI_INTEGER8 , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) - CALL MPI_GATHER(MPIW8Time , MPIW8SIZE , MPI_DOUBLE_PRECISION , MPIW8TimeProc , MPIW8SIZE , MPI_DOUBLE_PRECISION , 0 , MPI_COMM_WORLD , iError) - CALL MPI_GATHER(MPIW8Count , MPIW8SIZE , MPI_INTEGER8 , MPIW8CountProc , MPIW8SIZE , MPI_INTEGER8 , 0 , MPI_COMM_WORLD , iError) + CALL MPI_GATHER(MPIW8Time , MPIW8SIZE , MPI_DOUBLE_PRECISION , MPIW8TimeProc , MPIW8SIZE , MPI_DOUBLE_PRECISION , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_GATHER(MPIW8Count , MPIW8SIZE , MPI_INTEGER8 , MPIW8CountProc , MPIW8SIZE , MPI_INTEGER8 , 0 , MPI_COMM_PICLAS , iError) ELSE - CALL MPI_REDUCE(MPIW8TimeSim , 0 , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , IError) - CALL MPI_REDUCE(MPIW8Time , 0 , MPIW8SIZE , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , IError) - CALL MPI_REDUCE(MPIW8Count , 0 , MPIW8SIZE , MPI_INTEGER8 , MPI_SUM , 0 , MPI_COMM_WORLD , IError) + CALL MPI_REDUCE(MPIW8TimeSim , 0 , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IError) + CALL MPI_REDUCE(MPIW8Time , 0 , MPIW8SIZE , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IError) + CALL MPI_REDUCE(MPIW8Count , 0 , MPIW8SIZE , MPI_INTEGER8 , MPI_SUM , 0 , MPI_COMM_PICLAS , IError) - CALL MPI_GATHER(MPIW8Time , MPIW8SIZE , MPI_DOUBLE_PRECISION , 0 , 0 , 0 , 0 , MPI_COMM_WORLD , iError) - CALL MPI_GATHER(MPIW8Count , MPIW8SIZE , MPI_INTEGER8 , 0 , 0 , 0 , 0 , MPI_COMM_WORLD , iError) + CALL MPI_GATHER(MPIW8Time , MPIW8SIZE , MPI_DOUBLE_PRECISION , 0 , 0 , 0 , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_GATHER(MPIW8Count , MPIW8SIZE , MPI_INTEGER8 , 0 , 0 , 0 , 0 , MPI_COMM_PICLAS , iError) END IF ! -------------------------------------------------- diff --git a/src/mpi/mpi_shared.f90 b/src/mpi/mpi_shared.f90 index 57af7f263..22b62057a 100644 --- a/src/mpi/mpi_shared.f90 +++ b/src/mpi/mpi_shared.f90 @@ -45,11 +45,14 @@ MODULE MOD_MPI_Shared MODULE PROCEDURE Allocate_Shared_Logical_1 MODULE PROCEDURE Allocate_Shared_Logical_2 MODULE PROCEDURE Allocate_Shared_Int_1 + MODULE PROCEDURE Allocate_Shared_Int_1_nValINT8 + MODULE PROCEDURE Allocate_Shared_Int_1_nValKIND_DataPointKIND2 MODULE PROCEDURE Allocate_Shared_Int_2 MODULE PROCEDURE Allocate_Shared_Int_3 MODULE PROCEDURE Allocate_Shared_Int_4 ! MODULE PROCEDURE Allocate_Shared_Int_1_Kind_IK MODULE PROCEDURE Allocate_Shared_Real_1 + MODULE PROCEDURE Allocate_Shared_Real_1_nValINT8 MODULE PROCEDURE Allocate_Shared_Real_2 MODULE PROCEDURE Allocate_Shared_Real_3 MODULE PROCEDURE Allocate_Shared_Real_4 @@ -142,13 +145,16 @@ SUBROUTINE InitMPIShared() #endif /*! (CORE_SPLIT==0)*/ ! Split the node communicator (shared memory) from the global communicator on physical processor or node level -#if (CORE_SPLIT==1) - CALL MPI_COMM_SPLIT(MPI_COMM_WORLD,myRank,0,MPI_COMM_SHARED,iError) -#elif (CORE_SPLIT==0) +#if (CORE_SPLIT==0) + ! 1.) MPI_COMM_TYPE_SHARED ! Note that using SharedMemoryMethod=OMPI_COMM_TYPE_CORE somehow does not work in every case (intel/amd processors) ! Also note that OMPI_COMM_TYPE_CORE is undefined when not using OpenMPI - CALL MPI_COMM_SPLIT_TYPE(MPI_COMM_WORLD,SharedMemoryMethod,0,MPI_INFO_NULL,MPI_COMM_SHARED,IERROR) + CALL MPI_COMM_SPLIT_TYPE(MPI_COMM_PICLAS,SharedMemoryMethod,0,MPI_INFO_NULL,MPI_COMM_SHARED,IERROR) +#elif (CORE_SPLIT==1) + ! 2.) OMPI_COMM_TYPE_CORE + CALL MPI_COMM_SPLIT(MPI_COMM_PICLAS,myRank,0,MPI_COMM_SHARED,iError) #else + ! 3.) PICLAS_COMM_TYPE_NODE ! Check if more nodes than procs are required or ! if the resulting split would create unequal procs per node IF((CORE_SPLIT.GE.nProcessors_Global).OR.(MOD(nProcessors_Global,CORE_SPLIT).GT.0))THEN @@ -160,7 +166,7 @@ SUBROUTINE InitMPIShared() ! Group procs so that every CORE_SPLIT procs are in the same group color = INT(REAL(myRank)/REAL(CORE_SPLIT)) END IF ! (CORE_SPLIT.GE.nProcessors_Global).OR.(MOD().GT.0) - CALL MPI_COMM_SPLIT(MPI_COMM_WORLD,color,0,MPI_COMM_SHARED,iError) + CALL MPI_COMM_SPLIT(MPI_COMM_PICLAS,color,0,MPI_COMM_SHARED,iError) #endif ! Find my rank on the shared communicator, comm size and proc name @@ -187,7 +193,7 @@ SUBROUTINE InitMPIShared() MPI_COMM_LEADERS_SHARED=MPI_COMM_NULL myLeaderGroupRank=-1 color = MERGE(101,MPI_UNDEFINED,myComputeNodeRank.EQ.0) -CALL MPI_COMM_SPLIT(MPI_COMM_WORLD,color,0,MPI_COMM_LEADERS_SHARED,IERROR) +CALL MPI_COMM_SPLIT(MPI_COMM_PICLAS,color,0,MPI_COMM_LEADERS_SHARED,IERROR) IF(myComputeNodeRank.EQ.0)THEN CALL MPI_COMM_RANK(MPI_COMM_LEADERS_SHARED,myLeaderGroupRank,IERROR) CALL MPI_COMM_SIZE(MPI_COMM_LEADERS_SHARED,nLeaderGroupProcs,IERROR) @@ -246,6 +252,7 @@ SUBROUTINE Allocate_Shared_Logical_1(nVal,SM_WIN,DataPointer& #if defined(DEBUG_MEMORY) CHARACTER(32) :: hilf !> Convert line number from int to string #endif /*defined(DEBUG_MEMORY)*/ +CHARACTER(32),PARAMETER :: FuncName='ALLOCATE_SHARED_LOGICAL_1' !================================================================================================================================== ! Only node MPI root actually allocates the memory, all other nodes allocate memory with zero length but use the same displacement WIN_SIZE = MERGE(MPI_SIZE(PRODUCT(INT(nVal,KIND=8)),KIND(DataPointer)),INT(0,MPI_ADDRESS_KIND),myComputeNodeRank.EQ.0) @@ -256,24 +263,27 @@ SUBROUTINE Allocate_Shared_Logical_1(nVal,SM_WIN,DataPointer& LWRITE(UNIT_stdOut,'(A,I7,A65,I20)') "myrank=",myrank," Allocated "//TRIM(SM_WIN_NAME)//" with WIN_SIZE = ",WIN_SIZE #endif /*DEBUG_MEMORY*/ -IF (ASSOCIATED(DataPointer)) CALL abort(& -__STAMP__& -,'ERROR: Datapointer (Logical1) already associated'& +IF (ASSOCIATED(DataPointer)) CALL abort(__STAMP__,'ERROR: Datapointer ('//TRIM(FuncName)//') already associated'& #ifdef DEBUG_MEMORY //' for '//TRIM(SM_WIN_NAME)//' in file '//TRIM(SM_CALL_FILE)//' in line '//TRIM(hilf)& #endif /*DEBUG_MEMORY*/ ) ! Allocate MPI-3 remote memory access (RMA) type memory window -CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN,IERROR) +CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN, IERROR) +IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_ALLOCATE_SHARED returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') ! Node MPI root already knows the location in virtual memory, all other find it here IF (myComputeNodeRank.NE.0) THEN - CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR,IERROR) + CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR, IERROR) + IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_SHARED_QUERY returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') END IF +IF (WIN_SIZE.LT.0) CALL abort(__STAMP__,'ERROR: WIN_SIZE ('//TRIM(FuncName)//') is zero') ! SM_PTR can now be associated with a Fortran pointer and thus used to access the shared data -CALL C_F_POINTER(SM_PTR, DataPointer,nVal) +CALL C_F_POINTER(SM_PTR, DataPointer, nVal) +IF (.NOT.ASSOCIATED(DataPointer)) CALL abort(__STAMP__,'ERROR: Datapointer ('//TRIM(FuncName)//') could not be associated') + END SUBROUTINE ALLOCATE_SHARED_LOGICAL_1 @@ -309,6 +319,7 @@ SUBROUTINE Allocate_Shared_Logical_2(nVal,SM_WIN,DataPointer& #if defined(DEBUG_MEMORY) CHARACTER(32) :: hilf !> Convert line number from int to string #endif /*defined(DEBUG_MEMORY)*/ +CHARACTER(32),PARAMETER :: FuncName='ALLOCATE_SHARED_LOGICAL_2' !================================================================================================================================== ! Only node MPI root actually allocates the memory, all other nodes allocate memory with zero length but use the same displacement WIN_SIZE = MERGE(MPI_SIZE(PRODUCT(INT(nVal,KIND=8)),KIND(DataPointer)),INT(0,MPI_ADDRESS_KIND),myComputeNodeRank.EQ.0) @@ -328,15 +339,19 @@ SUBROUTINE Allocate_Shared_Logical_2(nVal,SM_WIN,DataPointer& ) ! Allocate MPI-3 remote memory access (RMA) type memory window -CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN,IERROR) +CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN, IERROR) +IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_ALLOCATE_SHARED returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') ! Node MPI root already knows the location in virtual memory, all other find it here IF (myComputeNodeRank.NE.0) THEN - CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR,IERROR) + CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR, IERROR) + IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_SHARED_QUERY returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') END IF +IF (WIN_SIZE.LT.0) CALL abort(__STAMP__,'ERROR: WIN_SIZE ('//TRIM(FuncName)//') is zero') ! SM_PTR can now be associated with a Fortran pointer and thus used to access the shared data -CALL C_F_POINTER(SM_PTR, DataPointer,nVal) +CALL C_F_POINTER(SM_PTR, DataPointer, nVal) +IF (.NOT.ASSOCIATED(DataPointer)) CALL abort(__STAMP__,'ERROR: Datapointer ('//TRIM(FuncName)//') could not be associated') END SUBROUTINE ALLOCATE_SHARED_LOGICAL_2 @@ -372,6 +387,7 @@ SUBROUTINE Allocate_Shared_Int_1(nVal,SM_WIN,DataPointer& #if defined(DEBUG_MEMORY) CHARACTER(32) :: hilf !> Convert line number from int to string #endif /*defined(DEBUG_MEMORY)*/ +CHARACTER(32),PARAMETER :: FuncName='ALLOCATE_SHARED_INT_1' !================================================================================================================================== ! Only node MPI root actually allocates the memory, all other nodes allocate memory with zero length but use the same displacement WIN_SIZE = MERGE(MPI_SIZE(PRODUCT(INT(nVal,KIND=8)),KIND(DataPointer)),INT(0,MPI_ADDRESS_KIND),myComputeNodeRank.EQ.0) @@ -391,15 +407,19 @@ SUBROUTINE Allocate_Shared_Int_1(nVal,SM_WIN,DataPointer& ) ! Allocate MPI-3 remote memory access (RMA) type memory window -CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN,IERROR) +CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN, IERROR) +IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_ALLOCATE_SHARED returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') ! Node MPI root already knows the location in virtual memory, all other find it here IF (myComputeNodeRank.NE.0) THEN - CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR,IERROR) + CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR, IERROR) + IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_SHARED_QUERY returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') END IF +IF (WIN_SIZE.LT.0) CALL abort(__STAMP__,'ERROR: WIN_SIZE ('//TRIM(FuncName)//') is zero') ! SM_PTR can now be associated with a Fortran pointer and thus used to access the shared data -CALL C_F_POINTER(SM_PTR, DataPointer,nVal) +CALL C_F_POINTER(SM_PTR, DataPointer, nVal) +IF (.NOT.ASSOCIATED(DataPointer)) CALL abort(__STAMP__,'ERROR: Datapointer ('//TRIM(FuncName)//') could not be associated') END SUBROUTINE ALLOCATE_SHARED_INT_1 @@ -436,6 +456,7 @@ SUBROUTINE Allocate_Shared_Int_2(nVal,SM_WIN,DataPointer& #if defined(DEBUG_MEMORY) CHARACTER(32) :: hilf !> Convert line number from int to string #endif /*defined(DEBUG_MEMORY)*/ +CHARACTER(32),PARAMETER :: FuncName='ALLOCATE_SHARED_INT_2' !================================================================================================================================== ! Only node MPI root actually allocates the memory, all other nodes allocate memory with zero length but use the same displacement WIN_SIZE = MERGE(MPI_SIZE(PRODUCT(INT(nVal,KIND=8)),KIND(DataPointer)),INT(0,MPI_ADDRESS_KIND),myComputeNodeRank.EQ.0) @@ -455,15 +476,19 @@ SUBROUTINE Allocate_Shared_Int_2(nVal,SM_WIN,DataPointer& ) ! Allocate MPI-3 remote memory access (RMA) type memory window -CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN,IERROR) +CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN, IERROR) +IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_ALLOCATE_SHARED returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') ! Node MPI root already knows the location in virtual memory, all other find it here IF (myComputeNodeRank.NE.0) THEN - CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR,IERROR) + CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR, IERROR) + IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_SHARED_QUERY returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') END IF +IF (WIN_SIZE.LT.0) CALL abort(__STAMP__,'ERROR: WIN_SIZE ('//TRIM(FuncName)//') is zero') ! SM_PTR can now be associated with a Fortran pointer and thus used to access the shared data -CALL C_F_POINTER(SM_PTR, DataPointer,nVal) +CALL C_F_POINTER(SM_PTR, DataPointer, nVal) +IF (.NOT.ASSOCIATED(DataPointer)) CALL abort(__STAMP__,'ERROR: Datapointer ('//TRIM(FuncName)//') could not be associated') END SUBROUTINE ALLOCATE_SHARED_INT_2 @@ -500,6 +525,7 @@ SUBROUTINE Allocate_Shared_Int_3(nVal,SM_WIN,DataPointer& #if defined(DEBUG_MEMORY) CHARACTER(32) :: hilf !> Convert line number from int to string #endif /*defined(DEBUG_MEMORY)*/ +CHARACTER(32),PARAMETER :: FuncName='ALLOCATE_SHARED_INT_3' !================================================================================================================================== ! Only node MPI root actually allocates the memory, all other nodes allocate memory with zero length but use the same displacement WIN_SIZE = MERGE(MPI_SIZE(PRODUCT(INT(nVal,KIND=8)),KIND(DataPointer)),INT(0,MPI_ADDRESS_KIND),myComputeNodeRank.EQ.0) @@ -519,15 +545,19 @@ SUBROUTINE Allocate_Shared_Int_3(nVal,SM_WIN,DataPointer& ) ! Allocate MPI-3 remote memory access (RMA) type memory window -CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN,IERROR) +CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN, IERROR) +IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_ALLOCATE_SHARED returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') ! Node MPI root already knows the location in virtual memory, all other find it here IF (myComputeNodeRank.NE.0) THEN - CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR,IERROR) + CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR, IERROR) + IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_SHARED_QUERY returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') END IF +IF (WIN_SIZE.LT.0) CALL abort(__STAMP__,'ERROR: WIN_SIZE ('//TRIM(FuncName)//') is zero') ! SM_PTR can now be associated with a Fortran pointer and thus used to access the shared data -CALL C_F_POINTER(SM_PTR, DataPointer,nVal) +CALL C_F_POINTER(SM_PTR, DataPointer, nVal) +IF (.NOT.ASSOCIATED(DataPointer)) CALL abort(__STAMP__,'ERROR: Datapointer ('//TRIM(FuncName)//') could not be associated') END SUBROUTINE ALLOCATE_SHARED_INT_3 @@ -564,6 +594,7 @@ SUBROUTINE Allocate_Shared_Int_4(nVal,SM_WIN,DataPointer& #if defined(DEBUG_MEMORY) CHARACTER(32) :: hilf !> Convert line number from int to string #endif /*defined(DEBUG_MEMORY)*/ +CHARACTER(32),PARAMETER :: FuncName='ALLOCATE_SHARED_INT_4' !================================================================================================================================== ! Only node MPI root actually allocates the memory, all other nodes allocate memory with zero length but use the same displacement WIN_SIZE = MERGE(MPI_SIZE(PRODUCT(INT(nVal,KIND=8)),KIND(DataPointer)),INT(0,MPI_ADDRESS_KIND),myComputeNodeRank.EQ.0) @@ -583,15 +614,19 @@ SUBROUTINE Allocate_Shared_Int_4(nVal,SM_WIN,DataPointer& ) ! Allocate MPI-3 remote memory access (RMA) type memory window -CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN,IERROR) +CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN, IERROR) +IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_ALLOCATE_SHARED returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') ! Node MPI root already knows the location in virtual memory, all other find it here IF (myComputeNodeRank.NE.0) THEN - CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR,IERROR) + CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR, IERROR) + IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_SHARED_QUERY returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') END IF +IF (WIN_SIZE.LT.0) CALL abort(__STAMP__,'ERROR: WIN_SIZE ('//TRIM(FuncName)//') is zero') ! SM_PTR can now be associated with a Fortran pointer and thus used to access the shared data -CALL C_F_POINTER(SM_PTR, DataPointer,nVal) +CALL C_F_POINTER(SM_PTR, DataPointer, nVal) +IF (.NOT.ASSOCIATED(DataPointer)) CALL abort(__STAMP__,'ERROR: Datapointer ('//TRIM(FuncName)//') could not be associated') END SUBROUTINE ALLOCATE_SHARED_INT_4 @@ -682,6 +717,7 @@ SUBROUTINE Allocate_Shared_Real_1(nVal,SM_WIN,DataPointer& #if defined(DEBUG_MEMORY) CHARACTER(32) :: hilf !> Convert line number from int to string #endif /*defined(DEBUG_MEMORY)*/ +CHARACTER(32),PARAMETER :: FuncName='ALLOCATE_SHARED_REAL_1' !================================================================================================================================== ! Only node MPI root actually allocates the memory, all other nodes allocate memory with zero length but use the same displacement WIN_SIZE = MERGE(MPI_SIZE(PRODUCT(INT(nVal,KIND=8)),KIND(DataPointer)),INT(0,MPI_ADDRESS_KIND),myComputeNodeRank.EQ.0) @@ -701,19 +737,218 @@ SUBROUTINE Allocate_Shared_Real_1(nVal,SM_WIN,DataPointer& ) ! Allocate MPI-3 remote memory access (RMA) type memory window -CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN,IERROR) - +CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN, IERROR) +IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_ALLOCATE_SHARED returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') ! Node MPI root already knows the location in virtual memory, all other find it here IF (myComputeNodeRank.NE.0) THEN - CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR,IERROR) + CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR, IERROR) + IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_SHARED_QUERY returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') END IF +IF (WIN_SIZE.LT.0) CALL abort(__STAMP__,'ERROR: WIN_SIZE ('//TRIM(FuncName)//') is zero') ! SM_PTR can now be associated with a Fortran pointer and thus used to access the shared data -CALL C_F_POINTER(SM_PTR, DataPointer,nVal) +CALL C_F_POINTER(SM_PTR, DataPointer, nVal) +IF (.NOT.ASSOCIATED(DataPointer)) CALL abort(__STAMP__,'ERROR: Datapointer ('//TRIM(FuncName)//') could not be associated') END SUBROUTINE ALLOCATE_SHARED_REAL_1 +SUBROUTINE Allocate_Shared_Real_1_nValINT8(nVal,SM_WIN,DataPointer& +#ifdef DEBUG_MEMORY + ,SM_WIN_NAME,SM_CALL_FILE,SM_CALL_FILE_LINE& +#endif /*DEBUG_MEMORY*/ +) +! MODULES +USE,INTRINSIC :: ISO_C_BINDING +USE MOD_Globals +USE MOD_MPI_Vars +USE MOD_MPI_Shared_Vars +IMPLICIT NONE +!---------------------------------------------------------------------------------------------------------------------------------- +! INPUT/OUTPUT VARIABLES +INTEGER(KIND=SELECTED_INT_KIND(18)),INTENT(IN) :: nVal(1) !> Local number of variables in each rank +INTEGER,INTENT(OUT) :: SM_WIN !> Shared memory window +REAL ,INTENT(OUT),POINTER :: DataPointer(:) !> Pointer to the RMA window +#ifdef DEBUG_MEMORY +CHARACTER(LEN=*),INTENT(IN) :: SM_WIN_NAME !> Shared memory window name +CHARACTER(LEN=*),INTENT(IN) :: SM_CALL_FILE !> File from which the call comes +INTEGER,INTENT(IN) :: SM_CALL_FILE_LINE !> Line in file from which the call comes +#endif /*DEBUG_MEMORY*/ +!---------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +TYPE(C_PTR) :: SM_PTR !> Base pointer, translated to DataPointer later +INTEGER :: DISP_UNIT !> Displacement unit +INTEGER(KIND=MPI_ADDRESS_KIND) :: WIN_SIZE !> Size of the allocated memory window on current proc +#if defined(DEBUG_MEMORY) +CHARACTER(32) :: hilf !> Convert line number from int to string +#endif /*defined(DEBUG_MEMORY)*/ +CHARACTER(32),PARAMETER :: FuncName='ALLOCATE_SHARED_REAL_1_nValReal8' +!================================================================================================================================== +! Only node MPI root actually allocates the memory, all other nodes allocate memory with zero length but use the same displacement +WIN_SIZE = MERGE(MPI_SIZE(PRODUCT(INT(nVal,KIND=8)),KIND(DataPointer)),INT(0,MPI_ADDRESS_KIND),myComputeNodeRank.EQ.0) +DISP_UNIT = 1 + +#ifdef DEBUG_MEMORY +WRITE(UNIT=hilf,FMT='(I0)') SM_CALL_FILE_LINE +LWRITE(UNIT_stdOut,'(A,I7,A65,I20)') "myrank=",myrank," Allocated "//TRIM(SM_WIN_NAME)//" with WIN_SIZE = ",WIN_SIZE +#endif /*DEBUG_MEMORY*/ + +IF (ASSOCIATED(DataPointer)) CALL abort(& +__STAMP__& +,'ERROR: Datapointer (Real1 INT8) already associated'& +#ifdef DEBUG_MEMORY +//' for '//TRIM(SM_WIN_NAME)//' in file '//TRIM(SM_CALL_FILE)//' in line '//TRIM(hilf)& +#endif /*DEBUG_MEMORY*/ +) + +! Allocate MPI-3 remote memory access (RMA) type memory window +CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN, IERROR) +IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_ALLOCATE_SHARED returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') + +! Node MPI root already knows the location in virtual memory, all other find it here +IF (myComputeNodeRank.NE.0) THEN + CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR, IERROR) + IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_SHARED_QUERY returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') +END IF +IF (WIN_SIZE.LT.0) CALL abort(__STAMP__,'ERROR: WIN_SIZE ('//TRIM(FuncName)//') is zero') + +! SM_PTR can now be associated with a Fortran pointer and thus used to access the shared data +CALL C_F_POINTER(SM_PTR, DataPointer, nVal) +IF (.NOT.ASSOCIATED(DataPointer)) CALL abort(__STAMP__,'ERROR: Datapointer ('//TRIM(FuncName)//') could not be associated') + +END SUBROUTINE Allocate_Shared_Real_1_nValINT8 + + +SUBROUTINE Allocate_Shared_Int_1_nValINT8(nVal,SM_WIN,DataPointer& +#ifdef DEBUG_MEMORY + ,SM_WIN_NAME,SM_CALL_FILE,SM_CALL_FILE_LINE& +#endif /*DEBUG_MEMORY*/ +) +! MODULES +USE,INTRINSIC :: ISO_C_BINDING +USE MOD_Globals +USE MOD_MPI_Vars +USE MOD_MPI_Shared_Vars +IMPLICIT NONE +!---------------------------------------------------------------------------------------------------------------------------------- +! INPUT/OUTPUT VARIABLES +INTEGER(KIND=SELECTED_INT_KIND(18)),INTENT(IN) :: nVal(1) !> Local number of variables in each rank +INTEGER,INTENT(OUT) :: SM_WIN !> Shared memory window +INTEGER ,INTENT(OUT),POINTER :: DataPointer(:) !> Pointer to the RMA window +#ifdef DEBUG_MEMORY +CHARACTER(LEN=*),INTENT(IN) :: SM_WIN_NAME !> Shared memory window name +CHARACTER(LEN=*),INTENT(IN) :: SM_CALL_FILE !> File from which the call comes +INTEGER,INTENT(IN) :: SM_CALL_FILE_LINE !> Line in file from which the call comes +#endif /*DEBUG_MEMORY*/ +!---------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +TYPE(C_PTR) :: SM_PTR !> Base pointer, translated to DataPointer later +INTEGER :: DISP_UNIT !> Displacement unit +INTEGER(KIND=MPI_ADDRESS_KIND) :: WIN_SIZE !> Size of the allocated memory window on current proc +#if defined(DEBUG_MEMORY) +CHARACTER(32) :: hilf !> Convert line number from int to string +#endif /*defined(DEBUG_MEMORY)*/ +CHARACTER(32),PARAMETER :: FuncName='ALLOCATE_SHARED_REAL_1_nValInt8' +!================================================================================================================================== +! Only node MPI root actually allocates the memory, all other nodes allocate memory with zero length but use the same displacement +WIN_SIZE = MERGE(MPI_SIZE(PRODUCT(INT(nVal,KIND=8)),KIND(DataPointer)),INT(0,MPI_ADDRESS_KIND),myComputeNodeRank.EQ.0) +DISP_UNIT = 1 + +#ifdef DEBUG_MEMORY +WRITE(UNIT=hilf,FMT='(I0)') SM_CALL_FILE_LINE +LWRITE(UNIT_stdOut,'(A,I7,A65,I20)') "myrank=",myrank," Allocated "//TRIM(SM_WIN_NAME)//" with WIN_SIZE = ",WIN_SIZE +#endif /*DEBUG_MEMORY*/ + +IF (ASSOCIATED(DataPointer)) CALL abort(& +__STAMP__& +,'ERROR: Datapointer (Integer1 INT8) already associated'& +#ifdef DEBUG_MEMORY +//' for '//TRIM(SM_WIN_NAME)//' in file '//TRIM(SM_CALL_FILE)//' in line '//TRIM(hilf)& +#endif /*DEBUG_MEMORY*/ +) + +! Allocate MPI-3 remote memory access (RMA) type memory window +CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN, IERROR) +IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_ALLOCATE_SHARED returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') + +! Node MPI root already knows the location in virtual memory, all other find it here +IF (myComputeNodeRank.NE.0) THEN + CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR, IERROR) + IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_SHARED_QUERY returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') +END IF +IF (WIN_SIZE.LT.0) CALL abort(__STAMP__,'ERROR: WIN_SIZE ('//TRIM(FuncName)//') is zero') + +! SM_PTR can now be associated with a Fortran pointer and thus used to access the shared data +CALL C_F_POINTER(SM_PTR, DataPointer, nVal) +IF (.NOT.ASSOCIATED(DataPointer)) CALL abort(__STAMP__,'ERROR: Datapointer ('//TRIM(FuncName)//') could not be associated') + +END SUBROUTINE Allocate_Shared_Int_1_nValINT8 + + +SUBROUTINE Allocate_Shared_Int_1_nValKIND_DataPointKIND2(nVal,SM_WIN,DataPointer& +#ifdef DEBUG_MEMORY + ,SM_WIN_NAME,SM_CALL_FILE,SM_CALL_FILE_LINE& +#endif /*DEBUG_MEMORY*/ +) +! MODULES +USE,INTRINSIC :: ISO_C_BINDING +USE MOD_Globals +USE MOD_MPI_Vars +USE MOD_MPI_Shared_Vars +IMPLICIT NONE +!---------------------------------------------------------------------------------------------------------------------------------- +! INPUT/OUTPUT VARIABLES +INTEGER(KIND=IK),INTENT(IN) :: nVal(1) !> Local number of variables in each rank +INTEGER,INTENT(OUT) :: SM_WIN !> Shared memory window +INTEGER(KIND=2),INTENT(OUT),POINTER :: DataPointer(:) !> Pointer to the RMA window +#ifdef DEBUG_MEMORY +CHARACTER(LEN=*),INTENT(IN) :: SM_WIN_NAME !> Shared memory window name +CHARACTER(LEN=*),INTENT(IN) :: SM_CALL_FILE !> File from which the call comes +INTEGER,INTENT(IN) :: SM_CALL_FILE_LINE !> Line in file from which the call comes +#endif /*DEBUG_MEMORY*/ +!---------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +TYPE(C_PTR) :: SM_PTR !> Base pointer, translated to DataPointer later +INTEGER :: DISP_UNIT !> Displacement unit +INTEGER(KIND=MPI_ADDRESS_KIND) :: WIN_SIZE !> Size of the allocated memory window on current proc +#if defined(DEBUG_MEMORY) +CHARACTER(32) :: hilf !> Convert line number from int to string +#endif /*defined(DEBUG_MEMORY)*/ +CHARACTER(64),PARAMETER :: FuncName='ALLOCATE_SHARED_INT_1_nValKIND_KIND2' +!================================================================================================================================== +! Only node MPI root actually allocates the memory, all other nodes allocate memory with zero length but use the same displacement +WIN_SIZE = MERGE(MPI_SIZE(PRODUCT(INT(nVal,KIND=8)),KIND(DataPointer)),INT(0,MPI_ADDRESS_KIND),myComputeNodeRank.EQ.0) +DISP_UNIT = 1 + +#ifdef DEBUG_MEMORY +WRITE(UNIT=hilf,FMT='(I0)') SM_CALL_FILE_LINE +LWRITE(UNIT_stdOut,'(A,I7,A65,I20)') "myrank=",myrank," Allocated "//TRIM(SM_WIN_NAME)//" with WIN_SIZE = ",WIN_SIZE +#endif /*DEBUG_MEMORY*/ + +IF (ASSOCIATED(DataPointer)) CALL abort(& +__STAMP__& +,'ERROR: Datapointer (Integer1 INT8) already associated'& +#ifdef DEBUG_MEMORY +//' for '//TRIM(SM_WIN_NAME)//' in file '//TRIM(SM_CALL_FILE)//' in line '//TRIM(hilf)& +#endif /*DEBUG_MEMORY*/ +) + +! Allocate MPI-3 remote memory access (RMA) type memory window +CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN, IERROR) +IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_ALLOCATE_SHARED returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') + +! Node MPI root already knows the location in virtual memory, all other find it here +IF (myComputeNodeRank.NE.0) THEN + CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR, IERROR) + IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_SHARED_QUERY returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') +END IF +IF (WIN_SIZE.LT.0) CALL abort(__STAMP__,'ERROR: WIN_SIZE ('//TRIM(FuncName)//') is zero') + +! SM_PTR can now be associated with a Fortran pointer and thus used to access the shared data +CALL C_F_POINTER(SM_PTR, DataPointer, nVal) +IF (.NOT.ASSOCIATED(DataPointer)) CALL abort(__STAMP__,'ERROR: Datapointer ('//TRIM(FuncName)//') could not be associated') + +END SUBROUTINE Allocate_Shared_Int_1_nValKIND_DataPointKIND2 !================================================================================================================================== !> Allocate data with MPI-3 shared memory option @@ -747,6 +982,7 @@ SUBROUTINE Allocate_Shared_Real_2(nVal,SM_WIN,DataPointer& #if defined(DEBUG_MEMORY) CHARACTER(32) :: hilf !> Convert line number from int to string #endif /*defined(DEBUG_MEMORY)*/ +CHARACTER(32),PARAMETER :: FuncName='ALLOCATE_SHARED_REAL_2' !================================================================================================================================== ! Only node MPI root actually allocates the memory, all other nodes allocate memory with zero length but use the same displacement WIN_SIZE = MERGE(MPI_SIZE(PRODUCT(INT(nVal,KIND=8)),KIND(DataPointer)),INT(0,MPI_ADDRESS_KIND),myComputeNodeRank.EQ.0) @@ -766,15 +1002,19 @@ SUBROUTINE Allocate_Shared_Real_2(nVal,SM_WIN,DataPointer& ) ! Allocate MPI-3 remote memory access (RMA) type memory window -CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN,IERROR) +CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN, IERROR) +IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_ALLOCATE_SHARED returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') ! Node MPI root already knows the location in virtual memory, all other find it here IF (myComputeNodeRank.NE.0) THEN - CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR,IERROR) + CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR, IERROR) + IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_SHARED_QUERY returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') END IF +IF (WIN_SIZE.LT.0) CALL abort(__STAMP__,'ERROR: WIN_SIZE ('//TRIM(FuncName)//') is zero') ! SM_PTR can now be associated with a Fortran pointer and thus used to access the shared data -CALL C_F_POINTER(SM_PTR, DataPointer,nVal) +CALL C_F_POINTER(SM_PTR, DataPointer, nVal) +IF (.NOT.ASSOCIATED(DataPointer)) CALL abort(__STAMP__,'ERROR: Datapointer ('//TRIM(FuncName)//') could not be associated') END SUBROUTINE ALLOCATE_SHARED_REAL_2 @@ -811,6 +1051,7 @@ SUBROUTINE Allocate_Shared_Real_3(nVal,SM_WIN,DataPointer& #if defined(DEBUG_MEMORY) CHARACTER(32) :: hilf !> Convert line number from int to string #endif /*defined(DEBUG_MEMORY)*/ +CHARACTER(32),PARAMETER :: FuncName='ALLOCATE_SHARED_REAL_3' !================================================================================================================================== ! Only node MPI root actually allocates the memory, all other nodes allocate memory with zero length but use the same displacement WIN_SIZE = MERGE(MPI_SIZE(PRODUCT(INT(nVal,KIND=8)),KIND(DataPointer)),INT(0,MPI_ADDRESS_KIND),myComputeNodeRank.EQ.0) @@ -830,15 +1071,19 @@ SUBROUTINE Allocate_Shared_Real_3(nVal,SM_WIN,DataPointer& ) ! Allocate MPI-3 remote memory access (RMA) type memory window -CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN,IERROR) +CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN, IERROR) +IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_ALLOCATE_SHARED returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') ! Node MPI root already knows the location in virtual memory, all other find it here IF (myComputeNodeRank.NE.0) THEN - CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR,IERROR) + CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR, IERROR) + IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_SHARED_QUERY returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') END IF +IF (WIN_SIZE.LT.0) CALL abort(__STAMP__,'ERROR: WIN_SIZE ('//TRIM(FuncName)//') is zero') ! SM_PTR can now be associated with a Fortran pointer and thus used to access the shared data -CALL C_F_POINTER(SM_PTR, DataPointer,nVal) +CALL C_F_POINTER(SM_PTR, DataPointer, nVal) +IF (.NOT.ASSOCIATED(DataPointer)) CALL abort(__STAMP__,'ERROR: Datapointer ('//TRIM(FuncName)//') could not be associated') END SUBROUTINE ALLOCATE_SHARED_REAL_3 @@ -875,6 +1120,7 @@ SUBROUTINE Allocate_Shared_Real_4(nVal,SM_WIN,DataPointer& #if defined(DEBUG_MEMORY) CHARACTER(32) :: hilf !> Convert line number from int to string #endif /*defined(DEBUG_MEMORY)*/ +CHARACTER(32),PARAMETER :: FuncName='ALLOCATE_SHARED_REAL_4' !================================================================================================================================== ! Only node MPI root actually allocates the memory, all other nodes allocate memory with zero length but use the same displacement WIN_SIZE = MERGE(MPI_SIZE(PRODUCT(INT(nVal,KIND=8)),KIND(DataPointer)),INT(0,MPI_ADDRESS_KIND),myComputeNodeRank.EQ.0) @@ -894,15 +1140,19 @@ SUBROUTINE Allocate_Shared_Real_4(nVal,SM_WIN,DataPointer& ) ! Allocate MPI-3 remote memory access (RMA) type memory window -CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN,IERROR) +CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN, IERROR) +IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_ALLOCATE_SHARED returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') ! Node MPI root already knows the location in virtual memory, all other find it here IF (myComputeNodeRank.NE.0) THEN - CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR,IERROR) + CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR, IERROR) + IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_SHARED_QUERY returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') END IF +IF (WIN_SIZE.LT.0) CALL abort(__STAMP__,'ERROR: WIN_SIZE ('//TRIM(FuncName)//') is zero') ! SM_PTR can now be associated with a Fortran pointer and thus used to access the shared data -CALL C_F_POINTER(SM_PTR, DataPointer,nVal) +CALL C_F_POINTER(SM_PTR, DataPointer, nVal) +IF (.NOT.ASSOCIATED(DataPointer)) CALL abort(__STAMP__,'ERROR: Datapointer ('//TRIM(FuncName)//') could not be associated') END SUBROUTINE ALLOCATE_SHARED_REAL_4 @@ -939,6 +1189,7 @@ SUBROUTINE Allocate_Shared_Real_5(nVal,SM_WIN,DataPointer& #if defined(DEBUG_MEMORY) CHARACTER(32) :: hilf !> Convert line number from int to string #endif /*defined(DEBUG_MEMORY)*/ +CHARACTER(32),PARAMETER :: FuncName='ALLOCATE_SHARED_REAL_5' !================================================================================================================================== ! Only node MPI root actually allocates the memory, all other nodes allocate memory with zero length but use the same displacement WIN_SIZE = MERGE(MPI_SIZE(PRODUCT(INT(nVal,KIND=8)),KIND(DataPointer)),INT(0,MPI_ADDRESS_KIND),myComputeNodeRank.EQ.0) @@ -958,15 +1209,19 @@ SUBROUTINE Allocate_Shared_Real_5(nVal,SM_WIN,DataPointer& ) ! Allocate MPI-3 remote memory access (RMA) type memory window -CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN,IERROR) +CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN, IERROR) +IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_ALLOCATE_SHARED returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') ! Node MPI root already knows the location in virtual memory, all other find it here IF (myComputeNodeRank.NE.0) THEN - CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR,IERROR) + CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR, IERROR) + IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_SHARED_QUERY returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') END IF +IF (WIN_SIZE.LT.0) CALL abort(__STAMP__,'ERROR: WIN_SIZE ('//TRIM(FuncName)//') is zero') ! SM_PTR can now be associated with a Fortran pointer and thus used to access the shared data -CALL C_F_POINTER(SM_PTR, DataPointer,nVal) +CALL C_F_POINTER(SM_PTR, DataPointer, nVal) +IF (.NOT.ASSOCIATED(DataPointer)) CALL abort(__STAMP__,'ERROR: Datapointer ('//TRIM(FuncName)//') could not be associated') END SUBROUTINE ALLOCATE_SHARED_REAL_5 @@ -1003,6 +1258,7 @@ SUBROUTINE Allocate_Shared_Real_6(nVal,SM_WIN,DataPointer& #if defined(DEBUG_MEMORY) CHARACTER(32) :: hilf !> Convert line number from int to string #endif /*defined(DEBUG_MEMORY)*/ +CHARACTER(32),PARAMETER :: FuncName='ALLOCATE_SHARED_REAL_6' !================================================================================================================================== ! Only node MPI root actually allocates the memory, all other nodes allocate memory with zero length but use the same displacement WIN_SIZE = MERGE(MPI_SIZE(PRODUCT(INT(nVal,KIND=8)),KIND(DataPointer)),INT(0,MPI_ADDRESS_KIND),myComputeNodeRank.EQ.0) @@ -1022,15 +1278,19 @@ SUBROUTINE Allocate_Shared_Real_6(nVal,SM_WIN,DataPointer& ) ! Allocate MPI-3 remote memory access (RMA) type memory window -CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN,IERROR) +CALL MPI_WIN_ALLOCATE_SHARED(WIN_SIZE, DISP_UNIT, MPI_INFO_SHARED_LOOSE, MPI_COMM_SHARED, SM_PTR, SM_WIN, IERROR) +IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_ALLOCATE_SHARED returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') ! Node MPI root already knows the location in virtual memory, all other find it here IF (myComputeNodeRank.NE.0) THEN - CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR,IERROR) + CALL MPI_WIN_SHARED_QUERY(SM_WIN, 0, WIN_SIZE, DISP_UNIT, SM_PTR, IERROR) + IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR: MPI_WIN_SHARED_QUERY returned IERROR.NE.MPI_SUCCESS ('//TRIM(FuncName)//')') END IF +IF (WIN_SIZE.LT.0) CALL abort(__STAMP__,'ERROR: WIN_SIZE ('//TRIM(FuncName)//') is zero') ! SM_PTR can now be associated with a Fortran pointer and thus used to access the shared data -CALL C_F_POINTER(SM_PTR, DataPointer,nVal) +CALL C_F_POINTER(SM_PTR, DataPointer, nVal) +IF (.NOT.ASSOCIATED(DataPointer)) CALL abort(__STAMP__,'ERROR: Datapointer ('//TRIM(FuncName)//') could not be associated') END SUBROUTINE ALLOCATE_SHARED_REAL_6 @@ -1111,9 +1371,8 @@ SUBROUTINE UNLOCK_AND_FREE_1(SharedWindow,SM_WIN_NAME) #endif /*DEBUG_MEMORY*/ CALL MPI_WIN_FREE( SharedWindow,iError) -IF(iError.NE.0)THEN - CALL abort(__STAMP__,'ERROR in UNLOCK_AND_FREE_1() for '//TRIM(SM_WIN_NAME)//': iError returned non-zero value =',IntInfoOpt=iError) -END IF ! iError.NE.0 +IF(iError.NE.MPI_SUCCESS) CALL abort(__STAMP__,'ERROR in UNLOCK_AND_FREE_1() for '//TRIM(SM_WIN_NAME)//': non-zero value iError=',& + IntInfoOpt=iError) END SUBROUTINE UNLOCK_AND_FREE_1 diff --git a/src/mpi/mpi_vars.f90 b/src/mpi/mpi_vars.f90 index 038ec10be..211700866 100644 --- a/src/mpi/mpi_vars.f90 +++ b/src/mpi/mpi_vars.f90 @@ -32,7 +32,6 @@ MODULE MOD_MPI_Vars INTEGER :: iNbProc INTEGER :: nSendVal,nRecVal,DataSizeSide INTEGER :: SideID_start,SideID_end -LOGICAL :: MPIInitIsDone=.FALSE. #if USE_MPI INTEGER :: nNbProcs ! number of neighbor procs INTEGER,ALLOCATABLE :: NbProc(:) ! iProc list of neighbor procs; allocated from 1:nNbProcs diff --git a/src/output/output.f90 b/src/output/output.f90 index 2844281e5..2d3db661a 100644 --- a/src/output/output.f90 +++ b/src/output/output.f90 @@ -55,9 +55,15 @@ END SUBROUTINE insert_userblock MODULE PROCEDURE PrintStatusLine END INTERFACE +INTERFACE PrintStatusLineRadiation + MODULE PROCEDURE PrintStatusLineRadiation +END INTERFACE + + PUBLIC:: InitOutput PUBLIC:: PrintStatusLine PUBLIC:: DefineParametersOutput +PUBLIC:: PrintStatusLineRadiation !=================================================================================================================================== CONTAINS @@ -232,4 +238,69 @@ SUBROUTINE PrintStatusLine(t,dt,tStart,tEnd,mode) END IF END SUBROUTINE PrintStatusLine + +!================================================================================================================================== +!> Displays the actual status of the simulation +!================================================================================================================================== +SUBROUTINE PrintStatusLineRadiation(t,tStart,tEnd,Phot,outputrank) +!----------------------------------------------------------------------------------------------------------------------------------! +! description +!----------------------------------------------------------------------------------------------------------------------------------! +! MODULES ! +USE MOD_Globals +USE MOD_PreProc +!----------------------------------------------------------------------------------------------------------------------------------! +! insert modules here +!----------------------------------------------------------------------------------------------------------------------------------! +IMPLICIT NONE +! INPUT / OUTPUT VARIABLES +REAL,INTENT(IN) :: t !< current simulation time +REAL,INTENT(IN) :: tStart !< start time of simulation +REAL,INTENT(IN) :: tEnd !< end time of simulation +LOGICAL, INTENT(IN) :: Phot +INTEGER, INTENT(IN),OPTIONAL :: outputrank +!---------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: percent,time_remaining,mins,secs,hours,days +INTEGER :: visRank +!================================================================================================================================== +IF (PRESENT(outputrank)) THEN + visRank = outputrank +ELSE + visRank = 0 +END IF + +IF(myRank.EQ.visRank)THEN +#ifdef INTEL + OPEN(UNIT_stdOut,CARRIAGECONTROL='fortran') +#endif + percent = (t-tStart) / (tend-tStart) + CALL CPU_TIME(time_remaining) + IF (percent.GT.0.0) time_remaining = time_remaining/percent - time_remaining + percent = percent*100. + secs = MOD(time_remaining,60.) + time_remaining = time_remaining / 60 + mins = MOD(time_remaining,60.) + time_remaining = time_remaining / 60 + hours = MOD(time_remaining,24.) + time_remaining = time_remaining / 24 + !days = MOD(time_remaining,365.) ! Use this if years are also to be displayed + days = time_remaining + IF (Phot) THEN + WRITE(UNIT_stdOut,'(A,E10.4,A,E10.4,A,A,I6,A1,I0.2,A1,I0.2,A1,I0.2,A,A,A,A4,I3,A4,A1)',ADVANCE='NO') & + ' Photon = ', t,' TotalPhotons = ', tEnd, ' ', ' eta = ',INT(days),':',INT(hours),':',INT(mins),':',INT(secs),' |',& + REPEAT('☄️ ',CEILING(percent/4)),REPEAT(' ',INT((100-percent)/4)),'| [ ',NINT(percent),'% ] ',& + ACHAR(13) ! ACHAR(13) is carriage return + ELSE + WRITE(UNIT_stdOut,'(A,E10.4,A,E10.4,A,A,I6,A1,I0.2,A1,I0.2,A1,I0.2,A,A,A,A4,I3,A4,A1)',ADVANCE='NO') & + ' Elem = ', t,' TotalElems = ', tEnd, ' ', ' eta = ',INT(days),':',INT(hours),':',INT(mins),':',INT(secs),' |',& + REPEAT('☢ ',CEILING(percent/4)),REPEAT(' ',INT((100-percent)/4)),'| [ ',NINT(percent),'% ] ',& + ACHAR(13) ! ACHAR(13) is carriage return + END IF +#ifdef INTEL + CLOSE(UNIT_stdOut) +#endif +END IF +END SUBROUTINE PrintStatusLineRadiation + END MODULE MOD_Output diff --git a/src/output/output_vtk.f90 b/src/output/output_vtk.f90 index bacb6a3d9..1a7264bb5 100644 --- a/src/output/output_vtk.f90 +++ b/src/output/output_vtk.f90 @@ -207,7 +207,7 @@ SUBROUTINE WriteDataToVTK(nVal,NVisu,nElems,VarNames,Coord,Value,FileString,dim, ! get total number of elements on all processors #if USE_MPI -CALL MPI_GATHER(nElems,1,MPI_INTEGER,nElems_glob,1,MPI_INTEGER,0,MPI_COMM_WORLD,iError) +CALL MPI_GATHER(nElems,1,MPI_INTEGER,nElems_glob,1,MPI_INTEGER,0,MPI_COMM_PICLAS,iError) #else nElems_glob(0) = nElems #endif @@ -309,16 +309,16 @@ SUBROUTINE WriteDataToVTK(nVal,NVisu,nElems,VarNames,Coord,Value,FileString,dim, DO iProc=1,nProcessors-1 nElems_proc=nElems_glob(iProc) IF (nElems_proc.GT.0) THEN - CALL MPI_RECV(buf(:,:,:,1:nElems_proc),nElems_proc*NVisu_elem,MPI_DOUBLE_PRECISION,iProc,0,MPI_COMM_WORLD,MPIstatus,iError) + CALL MPI_RECV(buf(:,:,:,1:nElems_proc),nElems_proc*NVisu_elem,MPI_DOUBLE_PRECISION,iProc,0,MPI_COMM_PICLAS,MPIstatus,iError) WRITE(ivtk) REAL(buf(:,:,:,1:nElems_proc),4) END IF END DO !iProc ELSE IF (nElems.GT.0) THEN IF (nValAtLastDimension_loc) THEN - CALL MPI_SEND(Value(:,:,:,:,iVal),nElems*NVisu_elem,MPI_DOUBLE_PRECISION, 0,0,MPI_COMM_WORLD,iError) + CALL MPI_SEND(Value(:,:,:,:,iVal),nElems*NVisu_elem,MPI_DOUBLE_PRECISION, 0,0,MPI_COMM_PICLAS,iError) ELSE - CALL MPI_SEND(Value(iVal,:,:,:,:),nElems*NVisu_elem,MPI_DOUBLE_PRECISION, 0,0,MPI_COMM_WORLD,iError) + CALL MPI_SEND(Value(iVal,:,:,:,:),nElems*NVisu_elem,MPI_DOUBLE_PRECISION, 0,0,MPI_COMM_PICLAS,iError) END IF END IF #endif /*USE_MPI*/ @@ -341,13 +341,13 @@ SUBROUTINE WriteDataToVTK(nVal,NVisu,nElems,VarNames,Coord,Value,FileString,dim, DO iProc=1,nProcessors-1 nElems_proc=nElems_glob(iProc) IF (nElems_proc.GT.0) THEN - CALL MPI_RECV(buf2(:,:,:,:,1:nElems_proc),nElems_proc*NVisu_elem*3,MPI_DOUBLE_PRECISION,iProc,0,MPI_COMM_WORLD,MPIstatus,iError) + CALL MPI_RECV(buf2(:,:,:,:,1:nElems_proc),nElems_proc*NVisu_elem*3,MPI_DOUBLE_PRECISION,iProc,0,MPI_COMM_PICLAS,MPIstatus,iError) WRITE(ivtk) REAL(buf2(:,:,:,:,1:nElems_proc),4) END IF END DO !iProc ELSE IF (nElems.GT.0) THEN - CALL MPI_SEND(Coord(:,:,:,:,:),nElems*NVisu_elem*3,MPI_DOUBLE_PRECISION, 0,0,MPI_COMM_WORLD,iError) + CALL MPI_SEND(Coord(:,:,:,:,:),nElems*NVisu_elem*3,MPI_DOUBLE_PRECISION, 0,0,MPI_COMM_PICLAS,iError) END IF #endif /*USE_MPI*/ END IF !MPIroot diff --git a/src/particles/analyze/particle_analyze.f90 b/src/particles/analyze/particle_analyze.f90 index 2c19eb39f..a2aac15c6 100644 --- a/src/particles/analyze/particle_analyze.f90 +++ b/src/particles/analyze/particle_analyze.f90 @@ -120,12 +120,10 @@ SUBROUTINE InitParticleAnalyze() USE MOD_PICDepo_Vars ,ONLY: SFAdaptiveSmoothing USE MOD_ReadInTools ,ONLY: GETLOGICAL, GETINT, GETSTR, GETINTARRAY, GETREALARRAY, GETREAL USE MOD_ReadInTools ,ONLY: PrintOption -USE MOD_Particle_Sampling_Vars,ONLY: UseAdaptive -#if (PP_TimeDiscMethod == 42) +USE MOD_Particle_Sampling_Vars,ONLY: UseAdaptiveBC USE MOD_TimeDisc_Vars ,ONLY: TEnd USE MOD_TimeDisc_Vars ,ONLY: ManualTimeStep USE MOD_Restart_Vars ,ONLY: RestartTime -#endif #if USE_MPI USE MOD_MPI_Shared USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_SHARED @@ -521,7 +519,7 @@ SUBROUTINE InitParticleAnalyze() PartAnalyzeStep = GETINT('Part-AnalyzeStep','1') IF (PartAnalyzeStep.EQ.0) PartAnalyzeStep = HUGE(PartAnalyzeStep) -#if (PP_TimeDiscMethod == 42) +IF(DSMC%ReservoirSimu) THEN IF(PartAnalyzeStep.NE.HUGE(PartAnalyzeStep)) THEN IF(MOD(NINT((TEnd-RestartTime)/ManualTimeStep,8),PartAnalyzeStep).NE.0) THEN SWRITE(UNIT_stdOut,'(A,I0)') 'NINT((TEnd-RestartTime)/ManualTimeStep) = ',NINT((TEnd-RestartTime)/ManualTimeStep,8) @@ -529,7 +527,7 @@ SUBROUTINE InitParticleAnalyze() CALL abort(__STAMP__,'Please specify a PartAnalyzeStep, which is a factor of the total number of iterations!') END IF END IF -#endif +END IF DoPartAnalyze = .FALSE. ! PIC PPD and time step criteria: Activate DoPartAnalyze flag @@ -578,7 +576,7 @@ SUBROUTINE InitParticleAnalyze() !-- Coupled Power CalcCoupledPower = GETLOGICAL('CalcCoupledPower') #if USE_HDG -IF(UseCoupledPowerPotential.AND.(.NOT.CalcCoupledPower)) CALL abort(__STAMP__,'Coupled power potential requires CalcCoupledPower=T') +IF(UseCoupledPowerPotential.AND.(.NOT.CalcCoupledPower)) CALL abort(__STAMP__,'Coupled power potential requires CalcCoupledPower=T') #endif /*USE_HDG*/ IF(CalcCoupledPower) THEN @@ -632,7 +630,7 @@ SUBROUTINE InitParticleAnalyze() IF(CalcSurfFluxInfo) THEN ALLOCATE(FlowRateSurfFlux(1:nSpecAnalyze,1:MAXVAL(Species(:)%nSurfacefluxBCs))) FlowRateSurfFlux = 0. - IF(UseAdaptive) THEN + IF(UseAdaptiveBC) THEN ALLOCATE(PressureAdaptiveBC(1:nSpecAnalyze,1:MAXVAL(Species(:)%nSurfacefluxBCs))) PressureAdaptiveBC = 0. END IF @@ -814,9 +812,9 @@ SUBROUTINE InitBulkElectronTemp() END IF ! MPIRoot #if USE_MPI ! Broadcast from root to other processors. Only root knows if BulkElectronTempExists=T/F so always broadcast message - CALL MPI_BCAST(BulkElectronTemp,1, MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,iERROR) - IF(SurfModSEEelectronTempAutoamtic) BulkElectronTempSEE = BulkElectronTemp + CALL MPI_BCAST(BulkElectronTemp,1, MPI_DOUBLE_PRECISION,0,MPI_COMM_PICLAS,iERROR) #endif /*USE_MPI*/ + IF(SurfModSEEelectronTempAutoamtic) BulkElectronTempSEE = BulkElectronTemp END IF ! CalcBulkElectronTemp END SUBROUTINE InitBulkElectronTemp @@ -843,23 +841,22 @@ SUBROUTINE AnalyzeParticles(Time) USE MOD_FPFlow_Vars ,ONLY: FP_MaxRelaxFactor,FP_MaxRotRelaxFactor,FP_MeanRelaxFactor,FP_MeanRelaxFactorCounter USE MOD_FPFlow_Vars ,ONLY: FP_PrandtlNumber,FPInitDone USE MOD_Particle_Analyze_Vars -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI USE MOD_Particle_Vars ,ONLY: Species,nSpecies USE MOD_PIC_Analyze ,ONLY: CalcDepositedCharge USE MOD_Restart_Vars ,ONLY: RestartTime,DoRestart USE MOD_TimeDisc_Vars ,ONLY: iter, dt, IterDisplayStep -USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptive +USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptiveBC USE MOD_Particle_Analyze_Tools ,ONLY: CalcNumPartsOfSpec,CalcShapeEfficiencyR,CalcKineticEnergy,CalcKineticEnergyAndMaximum USE MOD_Particle_Analyze_Tools ,ONLY: CalcNumberDensity,CalcSurfaceFluxInfo,CalcTransTemp,CalcVelocities USE MOD_Particle_Analyze_Output ,ONLY: DisplayCoupledPowerPart -#if (PP_TimeDiscMethod==2 || PP_TimeDiscMethod==4 || PP_TimeDiscMethod==42 || PP_TimeDiscMethod==300 || PP_TimeDiscMethod==400 || (PP_TimeDiscMethod>=501 && PP_TimeDiscMethod<=509) || PP_TimeDiscMethod==120) +#if (PP_TimeDiscMethod==2 || PP_TimeDiscMethod==4 || PP_TimeDiscMethod==300 || PP_TimeDiscMethod==400 || (PP_TimeDiscMethod>=501 && PP_TimeDiscMethod<=509) || PP_TimeDiscMethod==120) USE MOD_DSMC_Vars ,ONLY: CollisMode USE MOD_Particle_Mesh_Vars ,ONLY: MeshVolume USE MOD_DSMC_Analyze ,ONLY: CalcMeanFreePath USE MOD_DSMC_Vars ,ONLY: BGGas USE MOD_Particle_Analyze_Tools ,ONLY: CalcMixtureTemp, CalcRelaxProbRotVib #endif -#if (PP_TimeDiscMethod==42) +#if (PP_TimeDiscMethod==4) USE MOD_DSMC_Vars ,ONLY: CollInf, useDSMC, ChemReac, SpecDSMC USE MOD_Globals_Vars ,ONLY: ElementaryCharge USE MOD_MCC_Vars ,ONLY: SpecXSec, XSec_Relaxation @@ -889,14 +886,14 @@ SUBROUTINE AnalyzeParticles(Time) REAL :: NumSpec(nSpecAnalyze), NumDens(nSpecAnalyze) REAL :: Ekin(nSpecAnalyze), Temp(nSpecAnalyze) REAL :: EkinMax(nSpecies) -#if (PP_TimeDiscMethod==2 || PP_TimeDiscMethod==4 || PP_TimeDiscMethod==42 || PP_TimeDiscMethod==300 || PP_TimeDiscMethod==400 || (PP_TimeDiscMethod>=501 && PP_TimeDiscMethod<=509) || PP_TimeDiscMethod==120) +#if (PP_TimeDiscMethod==2 || PP_TimeDiscMethod==4 || PP_TimeDiscMethod==300 || PP_TimeDiscMethod==400 || (PP_TimeDiscMethod>=501 && PP_TimeDiscMethod<=509) || PP_TimeDiscMethod==120) REAL :: ETotal REAL :: IntEn(nSpecAnalyze,3),IntTemp(nSpecies,3),TempTotal(nSpecAnalyze), Xi_Vib(nSpecies), Xi_Elec(nSpecies) REAL :: MaxCollProb, MeanCollProb, MeanFreePath REAL :: NumSpecTmp(nSpecAnalyze), RotRelaxProb(2), VibRelaxProb(2) INTEGER :: bgSpec #endif -#if (PP_TimeDiscMethod==42) +#if (PP_TimeDiscMethod==4) INTEGER :: jSpec, iCase, iLevel REAL, ALLOCATABLE :: CRate(:), RRate(:), VibRelaxRate(:), ElecRelaxRate(:,:) #endif @@ -917,31 +914,33 @@ SUBROUTINE AnalyzeParticles(Time) IF(DoRestart) isRestart = .true. IF(.NOT.DoPartAnalyze) RETURN ParticleAnalyzeSampleTime = Time - ParticleAnalyzeSampleTime ! Set ParticleAnalyzeSampleTime=Time at the end of this routine -#if (PP_TimeDiscMethod==42) - IF (useDSMC) THEN - IF (CollisMode.NE.0) THEN - SDEALLOCATE(CRate) - ALLOCATE(CRate(CollInf%NumCase + 1)) - CRate = 0.0 - IF(CalcRelaxProb) THEN - ALLOCATE(VibRelaxRate(CollInf%NumCase)) - VibRelaxRate = 0.0 - IF(ANY(SpecDSMC(:)%UseElecXSec)) THEN - ALLOCATE(ElecRelaxRate(CollInf%NumCase,MAXVAL(SpecXSec(:)%NumElecLevel))) - ElecRelaxRate = 0.0 +#if (PP_TimeDiscMethod==4) + IF (DSMC%ReservoirSimu) THEN + IF (useDSMC) THEN + IF (CollisMode.NE.0) THEN + SDEALLOCATE(CRate) + ALLOCATE(CRate(CollInf%NumCase + 1)) + CRate = 0.0 + IF(CalcRelaxProb) THEN + ALLOCATE(VibRelaxRate(CollInf%NumCase)) + VibRelaxRate = 0.0 + IF(ANY(SpecDSMC(:)%UseElecXSec)) THEN + ALLOCATE(ElecRelaxRate(CollInf%NumCase,MAXVAL(SpecXSec(:)%NumElecLevel))) + ElecRelaxRate = 0.0 + END IF + END IF + IF (CollisMode.EQ.3) THEN + SDEALLOCATE(RRate) + ALLOCATE(RRate(ChemReac%NumOfReact)) + RRate = 0.0 END IF - END IF - IF (CollisMode.EQ.3) THEN - SDEALLOCATE(RRate) - ALLOCATE(RRate(ChemReac%NumOfReact)) - RRate = 0.0 END IF END IF END IF #endif OutputCounter = 2 unit_index = 535 - IF (PartMPI%MPIRoot) THEN + IF (MPIRoot) THEN INQUIRE(UNIT = unit_index , OPENED = isOpen) IF (.NOT.isOpen) THEN outfile = 'PartAnalyze.csv' @@ -977,7 +976,7 @@ SUBROUTINE AnalyzeParticles(Time) WRITE(unit_index,'(I3.3,A15,I3.3,A4,I3.3)',ADVANCE='NO') OutputCounter,'-Massflow-Spec-',iSpec,'-SF-',iSF END IF OutputCounter = OutputCounter + 1 - IF(UseAdaptive) THEN + IF(UseAdaptiveBC) THEN WRITE(unit_index,'(A1)',ADVANCE='NO') ',' WRITE(unit_index,'(I3.3,A15,I3.3,A4,I3.3)',ADVANCE='NO') OutputCounter,'-Pressure-Spec-',iSpec,'-SF-',iSF OutputCounter = OutputCounter + 1 @@ -1099,7 +1098,7 @@ SUBROUTINE AnalyzeParticles(Time) OutputCounter = OutputCounter + 1 END DO END IF -#if (PP_TimeDiscMethod==2 || PP_TimeDiscMethod==4 || PP_TimeDiscMethod==42 || PP_TimeDiscMethod==300 || PP_TimeDiscMethod==400 || (PP_TimeDiscMethod>=501 && PP_TimeDiscMethod<=509) || PP_TimeDiscMethod==120) +#if (PP_TimeDiscMethod==2 || PP_TimeDiscMethod==4 || PP_TimeDiscMethod==300 || PP_TimeDiscMethod==400 || (PP_TimeDiscMethod>=501 && PP_TimeDiscMethod<=509) || PP_TimeDiscMethod==120) IF (CollisMode.GT.1) THEN IF(CalcEint(2)) THEN DO iSpec=1, nSpecAnalyze @@ -1218,56 +1217,58 @@ SUBROUTINE AnalyzeParticles(Time) OutputCounter = OutputCounter + 1 END IF END IF -#if (PP_TimeDiscMethod==42) - IF(CalcCollRates) THEN ! calculates collision rates per collision pair - DO iSpec = 1, nSpecies - DO jSpec = iSpec, nSpecies - WRITE(unit_index,'(A1)',ADVANCE='NO') ',' - WRITE(unit_index,'(I3.3,A,I3.3,A,I3.3)',ADVANCE='NO') OutputCounter,'-CollRate', iSpec, '+', jSpec - OutputCounter = OutputCounter + 1 - END DO - END DO - WRITE(unit_index,'(A1)',ADVANCE='NO') ',' - WRITE(unit_index,'(I3.3,A)',ADVANCE='NO') OutputCounter,'-TotalCollRate' - OutputCounter = OutputCounter + 1 - END IF - IF(CalcRelaxProb) THEN - IF(XSec_Relaxation) THEN +#if (PP_TimeDiscMethod==4) + IF (DSMC%ReservoirSimu) THEN + IF(CalcCollRates) THEN ! calculates collision rates per collision pair DO iSpec = 1, nSpecies DO jSpec = iSpec, nSpecies - IF(SpecXSec(CollInf%Coll_Case(iSpec,jSpec))%UseVibXSec) THEN - ! Skip entry if both species are NOT molecules - IF(((SpecDSMC(iSpec)%InterID.NE.2).AND.(SpecDSMC(iSpec)%InterID.NE.20)).AND. & - ((SpecDSMC(jSpec)%InterID.NE.2).AND.(SpecDSMC(jSpec)%InterID.NE.20))) CYCLE - WRITE(unit_index,'(A1)',ADVANCE='NO') ',' - WRITE(unit_index,'(I3.3,A,I3.3,A,I3.3)',ADVANCE='NO') OutputCounter,'-VibRelaxRate', iSpec, '+', jSpec - OutputCounter = OutputCounter + 1 - END IF + WRITE(unit_index,'(A1)',ADVANCE='NO') ',' + WRITE(unit_index,'(I3.3,A,I3.3,A,I3.3)',ADVANCE='NO') OutputCounter,'-CollRate', iSpec, '+', jSpec + OutputCounter = OutputCounter + 1 END DO END DO + WRITE(unit_index,'(A1)',ADVANCE='NO') ',' + WRITE(unit_index,'(I3.3,A)',ADVANCE='NO') OutputCounter,'-TotalCollRate' + OutputCounter = OutputCounter + 1 END IF - DO iSpec = 1, nSpecies - DO jSpec = iSpec, nSpecies - iCase = CollInf%Coll_Case(iSpec,jSpec) - IF(SpecXSec(iCase)%UseElecXSec) THEN - DO iLevel = 1, SpecXSec(iCase)%NumElecLevel - WRITE(unit_index,'(A1)',ADVANCE='NO') ',' - WRITE(unit_index,'(I3.3,A,I3.3,A,I3.3,A,F0.2)',ADVANCE='NO') OutputCounter,'-ElecRelaxRate', iSpec, '+', jSpec, '-', & - SpecXSec(iCase)%ElecLevel(iLevel)%Threshold/ElementaryCharge - OutputCounter = OutputCounter + 1 + IF(CalcRelaxProb) THEN + IF(XSec_Relaxation) THEN + DO iSpec = 1, nSpecies + DO jSpec = iSpec, nSpecies + IF(SpecXSec(CollInf%Coll_Case(iSpec,jSpec))%UseVibXSec) THEN + ! Skip entry if both species are NOT molecules + IF(((SpecDSMC(iSpec)%InterID.NE.2).AND.(SpecDSMC(iSpec)%InterID.NE.20)).AND. & + ((SpecDSMC(jSpec)%InterID.NE.2).AND.(SpecDSMC(jSpec)%InterID.NE.20))) CYCLE + WRITE(unit_index,'(A1)',ADVANCE='NO') ',' + WRITE(unit_index,'(I3.3,A,I3.3,A,I3.3)',ADVANCE='NO') OutputCounter,'-VibRelaxRate', iSpec, '+', jSpec + OutputCounter = OutputCounter + 1 + END IF END DO - END IF - END DO - END DO - END IF - IF(CalcReacRates) THEN ! calculates reaction rate per reaction - IF(CollisMode.EQ.3) THEN - DO iCase=1, ChemReac%NumOfReact - WRITE(unit_index,'(A1)',ADVANCE='NO') ',' - WRITE(unit_index,'(I3.3,A,I3.3)',ADVANCE='NO') OutputCounter,'-Reaction', iCase - OutputCounter = OutputCounter + 1 + END DO + END IF + DO iSpec = 1, nSpecies + DO jSpec = iSpec, nSpecies + iCase = CollInf%Coll_Case(iSpec,jSpec) + IF(SpecXSec(iCase)%UseElecXSec) THEN + DO iLevel = 1, SpecXSec(iCase)%NumElecLevel + WRITE(unit_index,'(A1)',ADVANCE='NO') ',' + WRITE(unit_index,'(I3.3,A,I3.3,A,I3.3,A,F0.2)',ADVANCE='NO') OutputCounter,'-ElecRelaxRate', iSpec, '+', jSpec, '-', & + SpecXSec(iCase)%ElecLevel(iLevel)%Threshold/ElementaryCharge + OutputCounter = OutputCounter + 1 + END DO + END IF + END DO END DO END IF + IF(CalcReacRates) THEN ! calculates reaction rate per reaction + IF(CollisMode.EQ.3) THEN + DO iCase=1, ChemReac%NumOfReact + WRITE(unit_index,'(A1)',ADVANCE='NO') ',' + WRITE(unit_index,'(I3.3,A,I3.3)',ADVANCE='NO') OutputCounter,'-Reaction', iCase + OutputCounter = OutputCounter + 1 + END DO + END IF + END IF END IF #endif #if USE_HDG @@ -1323,30 +1324,30 @@ SUBROUTINE AnalyzeParticles(Time) IF(CalcLaserInteraction)THEN CALL CalcKineticEnergyAndMaximum(Ekin,EkinMax) #if USE_MPI - IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE , EkinMax , nSpecies , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , PartMPI%COMM , iError) + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE , EkinMax , nSpecies , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) ELSE - CALL MPI_REDUCE(EkinMax , 0. , nSpecies , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , PartMPI%COMM , iError) + CALL MPI_REDUCE(EkinMax , 0. , nSpecies , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) END IF #endif /*USE_MPI*/ ELSE CALL CalcKineticEnergy(Ekin) END IF #if USE_MPI - IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE , Ekin , nSpecAnalyze , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , PartMPI%COMM , IERROR) + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE , Ekin , nSpecAnalyze , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) ELSE - CALL MPI_REDUCE(Ekin , 0. , nSpecAnalyze , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , PartMPI%COMM , IERROR) + CALL MPI_REDUCE(Ekin , 0. , nSpecAnalyze , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) END IF #endif /*USE_MPI*/ END IF IF(CalcTemp(1)) CALL CalcTransTemp(NumSpec, Temp) -#if (PP_TimeDiscMethod==2 || PP_TimeDiscMethod==4 || PP_TimeDiscMethod==42 || PP_TimeDiscMethod==300 || PP_TimeDiscMethod==400 || (PP_TimeDiscMethod>=501 && PP_TimeDiscMethod<=509) || PP_TimeDiscMethod==120) +#if (PP_TimeDiscMethod==2 || PP_TimeDiscMethod==4 || PP_TimeDiscMethod==300 || PP_TimeDiscMethod==400 || (PP_TimeDiscMethod>=501 && PP_TimeDiscMethod<=509) || PP_TimeDiscMethod==120) ! CalcTemp(1) is required for Temp ! CalcEint(1) is required for Ekin IF(CalcTemp(1).AND.CalcEint(1)) THEN CALL CalcMixtureTemp(NumSpec,Temp,IntTemp,IntEn,TempTotal,Xi_Vib,Xi_Elec) ! contains MPI Communication - IF(PartMPI%MPIRoot) ETotal = Ekin(nSpecAnalyze) + IntEn(nSpecAnalyze,1) + IntEn(nSpecAnalyze,2) + IntEn(nSpecAnalyze,3) + IF(MPIRoot) ETotal = Ekin(nSpecAnalyze) + IntEn(nSpecAnalyze,1) + IntEn(nSpecAnalyze,2) + IntEn(nSpecAnalyze,3) END IF !----------------------------------------------------------------------------------------------------------------------------------- ! Determine the maximal collision probability for whole reservoir and mean collision probability (only for one cell reservoirs, @@ -1378,7 +1379,7 @@ SUBROUTINE AnalyzeParticles(Time) IF(iter.GT.0) THEN MaxCollProb = DSMC%CollProbMax IF(DSMC%CollProbMeanCount.GT.0) MeanCollProb = DSMC%CollProbMean / DSMC%CollProbMeanCount - IF (PartMPI%MPIRoot) THEN + IF (MPIRoot) THEN IF(TempTotal(nSpecAnalyze).GT.0.0) MeanFreePath = CalcMeanFreePath(NumSpecTmp(1:nSpecies), NumSpecTmp(nSpecAnalyze), & MeshVolume, TempTotal(nSpecAnalyze)) END IF @@ -1400,8 +1401,8 @@ SUBROUTINE AnalyzeParticles(Time) #if USE_MPI ! Collect sum on MPIRoot tmpArray = (/PCoupl, PCouplAverage/) - IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE, tmpArray, 2, MPI_DOUBLE_PRECISION, MPI_SUM, 0, PartMPI%COMM, IERROR) + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE, tmpArray, 2, MPI_DOUBLE_PRECISION, MPI_SUM, 0, MPI_COMM_PICLAS, IERROR) PCoupl = tmpArray(1) PCouplAverage = tmpArray(2) #endif /*USE_MPI*/ @@ -1426,33 +1427,33 @@ SUBROUTINE AnalyzeParticles(Time) #endif /*USE_HDG*/ #if USE_MPI ELSE - CALL MPI_REDUCE(tmpArray, 0, 2, MPI_DOUBLE_PRECISION, MPI_SUM, 0, PartMPI%COMM, IERROR) + CALL MPI_REDUCE(tmpArray, 0, 2, MPI_DOUBLE_PRECISION, MPI_SUM, 0, MPI_COMM_PICLAS, IERROR) ! Reset for all processes execpt the MPIRoot (this process keeps the old value, which is therefore considered only once in the ! next MPI reduce call) PCouplAverage = 0. - END IF ! PartMPI%MPIRoot + END IF ! MPIRoot END IF ! Switch between root and non-root processes - IF (PartMPI%MPIRoot) THEN + IF (MPIRoot) THEN IF (CalcPartBalance)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,nPartIn(1:nSpecAnalyze) ,nSpecAnalyze,MPI_INTEGER ,MPI_SUM,0,PartMPI%COMM,IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE,nPartOut(1:nSpecAnalyze) ,nSpecAnalyze,MPI_INTEGER ,MPI_SUM,0,PartMPI%COMM,IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE,PartEkinIn(1:nSpecAnalyze) ,nSpecAnalyze,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE,PartEkinOut(1:nSpecAnalyze),nSpecAnalyze,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,nPartIn(1:nSpecAnalyze) ,nSpecAnalyze,MPI_INTEGER ,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,nPartOut(1:nSpecAnalyze) ,nSpecAnalyze,MPI_INTEGER ,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,PartEkinIn(1:nSpecAnalyze) ,nSpecAnalyze,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,PartEkinOut(1:nSpecAnalyze),nSpecAnalyze,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) END IF ELSE ! no Root IF (CalcPartBalance)THEN - CALL MPI_REDUCE(nPartIn ,0,nSpecAnalyze,MPI_INTEGER ,MPI_SUM,0,PartMPI%COMM,IERROR) - CALL MPI_REDUCE(nPartOut ,0,nSpecAnalyze,MPI_INTEGER ,MPI_SUM,0,PartMPI%COMM,IERROR) - CALL MPI_REDUCE(PartEkinIn ,0,nSpecAnalyze,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) - CALL MPI_REDUCE(PartEkinOut,0,nSpecAnalyze,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) + CALL MPI_REDUCE(nPartIn ,0,nSpecAnalyze,MPI_INTEGER ,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) + CALL MPI_REDUCE(nPartOut ,0,nSpecAnalyze,MPI_INTEGER ,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) + CALL MPI_REDUCE(PartEkinIn ,0,nSpecAnalyze,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) + CALL MPI_REDUCE(PartEkinOut,0,nSpecAnalyze,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) END IF #endif /*USE_MPI*/ END IF !----------------------------------------------------------------------------------------------------------------------------------- ! Analyze Routines that require MPI_REDUCE of other variables ! Moving Average of PCoupl: -IF(CalcCoupledPower.AND.PartMPI%MPIRoot) THEN +IF(CalcCoupledPower.AND.MPIRoot) THEN ! Moving Average of PCoupl: TimeDelta = Time-RestartTime IF(ABS(TimeDelta).GT.0.0) PCouplAverage = PCouplAverage / TimeDelta @@ -1465,7 +1466,7 @@ SUBROUTINE AnalyzeParticles(Time) #endif /*USE_HDG*/ !----------------------------------------------------------------------------------------------------------------------------------- ! Perform averaging/summation of the MPI communicated variables on the root only (and for the non-MPI case, MPIRoot is set to true) -IF(PartMPI%MPIRoot) THEN +IF(MPIRoot) THEN IF (CalcPartBalance)THEN IF(nSpecies.GT.1) THEN nPartIn(nSpecies+1) = SUM(nPartIn(1:nSpecies)) @@ -1488,7 +1489,7 @@ SUBROUTINE AnalyzeParticles(Time) IF(BGK_MeanRelaxFactorCounter.GT.0) BGK_MeanRelaxFactor = BGK_MeanRelaxFactor / REAL(BGK_MeanRelaxFactorCounter) END IF END IF -END IF ! PartMPI%MPIRoot +END IF ! MPIRoot IF(CalcCoupledPower) THEN ! Moving Average of PCoupl for each species @@ -1497,17 +1498,19 @@ SUBROUTINE AnalyzeParticles(Time) !----------------------------------------------------------------------------------------------------------------------------------- !----------------------------------------------------------------------------------------------------------------------------------- ! Calculate the collision rates and reaction rate coefficients (Arrhenius-type chemistry) -#if (PP_TimeDiscMethod==42) - IF(iter.GT.0) THEN - IF(CalcCollRates) CALL CollRates(CRate) - IF(CalcRelaxProb) THEN - CALL CalcRelaxRates(NumSpecTmp,VibRelaxRate) - IF(DSMC%ElectronicModel.EQ.3) THEN - IF(ANY(SpecXSec(:)%UseElecXSec)) CALL CalcRelaxRatesElec(ElecRelaxRate) +#if (PP_TimeDiscMethod==4) + IF (DSMC%ReservoirSimu) THEN + IF(iter.GT.0) THEN + IF(CalcCollRates) CALL CollRates(CRate) + IF(CalcRelaxProb) THEN + CALL CalcRelaxRates(NumSpecTmp,VibRelaxRate) + IF(DSMC%ElectronicModel.EQ.3) THEN + IF(ANY(SpecXSec(:)%UseElecXSec)) CALL CalcRelaxRatesElec(ElecRelaxRate) + END IF + END IF + IF(CalcReacRates) THEN + IF (CollisMode.EQ.3) CALL ReacRates(NumSpecTmp,RRate) END IF - END IF - IF(CalcReacRates) THEN - IF (CollisMode.EQ.3) CALL ReacRates(NumSpecTmp,RRate) END IF END IF #endif @@ -1517,7 +1520,7 @@ SUBROUTINE AnalyzeParticles(Time) ! Output Routines !=================================================================================================================================== #if USE_MPI -IF (PartMPI%MPIROOT) THEN +IF (MPIRoot) THEN #endif /*USE_MPI*/ WRITE(unit_index,'(E23.16E3)',ADVANCE='NO') Time IF (CalcSimNumSpec) THEN @@ -1534,7 +1537,7 @@ SUBROUTINE AnalyzeParticles(Time) DO iSpec = 1, nSpecies DO iSF = 1, Species(iSpec)%nSurfacefluxBCs WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', FlowRateSurfFlux(iSpec,iSF) - IF(UseAdaptive) WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', PressureAdaptiveBC(iSpec,iSF) + IF(UseAdaptiveBC) WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', PressureAdaptiveBC(iSpec,iSF) END DO END DO END IF @@ -1599,7 +1602,7 @@ SUBROUTINE AnalyzeParticles(Time) END DO END IF -#if (PP_TimeDiscMethod==2 || PP_TimeDiscMethod==4 || PP_TimeDiscMethod==42 || PP_TimeDiscMethod==300 || PP_TimeDiscMethod==400 || (PP_TimeDiscMethod>=501 && PP_TimeDiscMethod<=509)) +#if (PP_TimeDiscMethod==2 || PP_TimeDiscMethod==4 || PP_TimeDiscMethod==300 || PP_TimeDiscMethod==400 || (PP_TimeDiscMethod>=501 && PP_TimeDiscMethod<=509)) IF (CollisMode.GT.1) THEN IF(CalcEint(2)) THEN DO iSpec=1, nSpecAnalyze @@ -1668,45 +1671,47 @@ SUBROUTINE AnalyzeParticles(Time) WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', BGK_MaxRotRelaxFactor END IF END IF -#if (PP_TimeDiscMethod==42) - IF(CalcCollRates) THEN - DO iCase=1, CollInf%NumCase +1 - WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', CRate(iCase) - END DO - END IF - IF(CalcRelaxProb) THEN - IF(XSec_Relaxation) THEN - DO iSpec = 1, nSpecies - DO jSpec = iSpec, nSpecies - iCase = CollInf%Coll_Case(iSpec,jSpec) - IF(SpecXSec(iCase)%UseVibXSec) THEN - ! Skip entry if both species are NOT molecules - IF(((SpecDSMC(iSpec)%InterID.NE.2).AND.(SpecDSMC(iSpec)%InterID.NE.20)).AND. & - ((SpecDSMC(jSpec)%InterID.NE.2).AND.(SpecDSMC(jSpec)%InterID.NE.20))) CYCLE - WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', VibRelaxRate(iCase) - END IF - END DO +#if (PP_TimeDiscMethod==4) + IF (DSMC%ReservoirSimu) THEN + IF(CalcCollRates) THEN + DO iCase=1, CollInf%NumCase +1 + WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', CRate(iCase) END DO END IF - IF(DSMC%ElectronicModel.EQ.3) THEN - DO iSpec = 1, nSpecies - DO jSpec = iSpec, nSpecies - iCase = CollInf%Coll_Case(iSpec,jSpec) - IF(SpecXSec(iCase)%UseElecXSec) THEN - DO iLevel = 1, SpecXSec(iCase)%NumElecLevel - WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', ElecRelaxRate(iCase,iLevel) - END DO - END IF + IF(CalcRelaxProb) THEN + IF(XSec_Relaxation) THEN + DO iSpec = 1, nSpecies + DO jSpec = iSpec, nSpecies + iCase = CollInf%Coll_Case(iSpec,jSpec) + IF(SpecXSec(iCase)%UseVibXSec) THEN + ! Skip entry if both species are NOT molecules + IF(((SpecDSMC(iSpec)%InterID.NE.2).AND.(SpecDSMC(iSpec)%InterID.NE.20)).AND. & + ((SpecDSMC(jSpec)%InterID.NE.2).AND.(SpecDSMC(jSpec)%InterID.NE.20))) CYCLE + WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', VibRelaxRate(iCase) + END IF + END DO + END DO + END IF + IF(DSMC%ElectronicModel.EQ.3) THEN + DO iSpec = 1, nSpecies + DO jSpec = iSpec, nSpecies + iCase = CollInf%Coll_Case(iSpec,jSpec) + IF(SpecXSec(iCase)%UseElecXSec) THEN + DO iLevel = 1, SpecXSec(iCase)%NumElecLevel + WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', ElecRelaxRate(iCase,iLevel) + END DO + END IF + END DO END DO + END IF + END IF + IF(CalcReacRates) THEN + DO iCase=1, ChemReac%NumOfReact + WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', RRate(iCase) END DO END IF END IF - IF(CalcReacRates) THEN - DO iCase=1, ChemReac%NumOfReact - WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', RRate(iCase) - END DO - END IF -#endif /*(PP_TimeDiscMethod==42)*/ +#endif #if USE_HDG IF(CalcBRVariableElectronTemp.OR.BRAutomaticElectronRef)THEN ! variable reference electron temperature DO iRegions=1,BRNbrOfRegions @@ -1745,11 +1750,11 @@ SUBROUTINE AnalyzeParticles(Time) ! Finish the line with new line character WRITE(unit_index,'(A)') '' #if USE_MPI -END IF ! PartMPI%MPIROOT +END IF ! MPIRoot #endif /*USE_MPI*/ !----------------------------------------------------------------------------------------------------------------------------------- ! Reset coupled power to particles if output of coupled power is active -IF (CalcCoupledPower.AND.PartMPI%MPIRoot) THEN +IF (CalcCoupledPower.AND.MPIRoot) THEN IF(ABS(TimeDelta).GT.0.0) PCouplAverage = PCouplAverage * TimeDelta ! PCouplAverage is reset END IF !----------------------------------------------------------------------------------------------------------------------------------- diff --git a/src/particles/analyze/particle_analyze_code.f90 b/src/particles/analyze/particle_analyze_code.f90 index 6fda4b41e..761abe2e4 100644 --- a/src/particles/analyze/particle_analyze_code.f90 +++ b/src/particles/analyze/particle_analyze_code.f90 @@ -568,11 +568,10 @@ END SUBROUTINE CalcErrorParticle SUBROUTINE AnalyticParticleMovement(time,iter) ! MODULES USE MOD_Preproc -USE MOD_Globals ,ONLY: UNIT_StdOut +USE MOD_Globals ,ONLY: UNIT_StdOut,MPIRoot USE MOD_Analyze_Vars ,ONLY: OutputErrorNorms USE MOD_Particle_Analyze_Vars ,ONLY: TrackParticlePosition USE MOD_PICInterpolation_Vars ,ONLY: L_2_Error_Part,AnalyticPartDim -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !---------------------------------------------------------------------------------------------------------------------------------- @@ -588,7 +587,7 @@ SUBROUTINE AnalyticParticleMovement(time,iter) !=================================================================================================================================== CALL CalcErrorParticle(time,iter,PartStateAnalytic) -IF(PartMPI%MPIRoot.AND.OutputErrorNorms) THEN +IF(MPIRoot.AND.OutputErrorNorms) THEN WRITE(UNIT_StdOut,'(A13,ES16.7)')' Sim time : ',time WRITE(formatStr,'(A5,I1,A7)')'(A13,',AnalyticPartDim,'ES16.7)' WRITE(UNIT_StdOut,formatStr)' L2_Part : ',L_2_Error_Part diff --git a/src/particles/analyze/particle_analyze_output.f90 b/src/particles/analyze/particle_analyze_output.f90 index d7b172548..664aac403 100644 --- a/src/particles/analyze/particle_analyze_output.f90 +++ b/src/particles/analyze/particle_analyze_output.f90 @@ -37,7 +37,10 @@ SUBROUTINE WriteParticleTrackingData(time,iter) !----------------------------------------------------------------------------------------------------------------------------------! ! MODULES ! !----------------------------------------------------------------------------------------------------------------------------------! -USE MOD_Globals ,ONLY: FILEEXISTS,unit_stdout,DOTPRODUCT,abort,MPI_COMM_WORLD,iError,MPIRoot +USE MOD_Globals ,ONLY: FILEEXISTS,unit_stdout,DOTPRODUCT,abort,MPI_COMM_PICLAS,MPIRoot +#if USE_MPI +USE MOD_Globals ,ONLY: iError +#endif /*USE_MPI*/ USE MOD_Restart_Vars ,ONLY: DoRestart USE MOD_Particle_Vars ,ONLY: PartState, PDM, PEM USE MOD_Particle_Analyze_Vars ,ONLY: printDiff,printDiffVec,printDiffTime @@ -112,7 +115,7 @@ SUBROUTINE WriteParticleTrackingData(time,iter) #if USE_MPI ! Barrier is required is root creates file and other processor prints to this file -IF(CreateFile) CALL MPI_BARRIER(MPI_COMM_WORLD,iError) +IF(CreateFile) CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ CALL UpdateNextFreePosition() @@ -214,7 +217,7 @@ SUBROUTINE DisplayCoupledPowerPart() ! Sum the power #if USE_MPI -CALL MPI_REDUCE(PTotal(1:nSpecies),SumPTotal(1:nSpecies),nSpecies,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_WORLD,iError) +CALL MPI_REDUCE(PTotal(1:nSpecies),SumPTotal(1:nSpecies),nSpecies,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,iError) #else SumPTotal(1:nSpecies)=PTotal(1:nSpecies) #endif diff --git a/src/particles/analyze/particle_analyze_tools.f90 b/src/particles/analyze/particle_analyze_tools.f90 index d8a7878db..c9703765a 100644 --- a/src/particles/analyze/particle_analyze_tools.f90 +++ b/src/particles/analyze/particle_analyze_tools.f90 @@ -50,13 +50,13 @@ MODULE MOD_Particle_Analyze_Tools PUBLIC :: CalcTransTemp PUBLIC :: CalcMixtureTemp PUBLIC :: CalcTelec,CalcTVibPoly -#if (PP_TimeDiscMethod==2 || PP_TimeDiscMethod==4 || PP_TimeDiscMethod==42 || PP_TimeDiscMethod==300 || PP_TimeDiscMethod==400 || (PP_TimeDiscMethod>=501 && PP_TimeDiscMethod<=509) || PP_TimeDiscMethod==120) +#if (PP_TimeDiscMethod==2 || PP_TimeDiscMethod==4 || PP_TimeDiscMethod==300 || PP_TimeDiscMethod==400 || (PP_TimeDiscMethod>=501 && PP_TimeDiscMethod<=509) || PP_TimeDiscMethod==120) PUBLIC :: CalcRelaxProbRotVib #endif PUBLIC :: CalcVelocities -#if (PP_TimeDiscMethod==42) +#if (PP_TimeDiscMethod==4) PUBLIC :: CollRates,CalcRelaxRates,CalcRelaxRatesElec,ReacRates -#endif /*(PP_TimeDiscMethod==42)*/ +#endif /*(PP_TimeDiscMethod==4)*/ PUBLIC :: CalcPowerDensity PUBLIC :: CalculatePartElemData PUBLIC :: CalcCoupledPowerPart, CalcEelec @@ -184,9 +184,6 @@ SUBROUTINE CalcNumPartsOfSpec(NumSpec,SimNumSpec,CalcNumSpec_IN,CalcSimNumSpec_I USE MOD_DSMC_Vars ,ONLY: BGGas, DSMC USE MOD_Particle_Vars ,ONLY: nSpecies, Species USE MOD_part_tools ,ONLY: GetParticleWeight -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif !----------------------------------------------------------------------------------------------------------------------------------! ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -238,16 +235,16 @@ SUBROUTINE CalcNumPartsOfSpec(NumSpec,SimNumSpec,CalcNumSpec_IN,CalcSimNumSpec_I END IF #if USE_MPI -IF (PartMPI%MPIRoot) THEN - IF(CalcNumSpec_IN) CALL MPI_REDUCE(MPI_IN_PLACE , NumSpec , nSpecAnalyze , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , PartMPI%COMM , IERROR) - IF(CalcSimNumSpec_IN) CALL MPI_REDUCE(SUM(SimNumSpec) , SimNumSpecMin , 1 , MPI_INTEGER_INT_KIND , MPI_MIN , 0 , PartMPI%COMM , IERROR) - IF(CalcSimNumSpec_IN) CALL MPI_REDUCE(SUM(SimNumSpec) , SimNumSpecMax , 1 , MPI_INTEGER_INT_KIND , MPI_MAX , 0 , PartMPI%COMM , IERROR) - IF(CalcSimNumSpec_IN) CALL MPI_REDUCE(MPI_IN_PLACE , SimNumSpec , nSpecAnalyze , MPI_INTEGER_INT_KIND , MPI_SUM , 0 , PartMPI%COMM , IERROR) +IF (MPIRoot) THEN + IF(CalcNumSpec_IN) CALL MPI_REDUCE(MPI_IN_PLACE , NumSpec , nSpecAnalyze , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) + IF(CalcSimNumSpec_IN) CALL MPI_REDUCE(SUM(SimNumSpec) , SimNumSpecMin , 1 , MPI_INTEGER_INT_KIND , MPI_MIN , 0 , MPI_COMM_PICLAS , IERROR) + IF(CalcSimNumSpec_IN) CALL MPI_REDUCE(SUM(SimNumSpec) , SimNumSpecMax , 1 , MPI_INTEGER_INT_KIND , MPI_MAX , 0 , MPI_COMM_PICLAS , IERROR) + IF(CalcSimNumSpec_IN) CALL MPI_REDUCE(MPI_IN_PLACE , SimNumSpec , nSpecAnalyze , MPI_INTEGER_INT_KIND , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) ELSE - IF(CalcNumSpec_IN) CALL MPI_REDUCE(NumSpec , 0 , nSpecAnalyze , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , PartMPI%COMM , IERROR) - IF(CalcSimNumSpec_IN) CALL MPI_REDUCE(SUM(SimNumSpec) , 0 , 1 , MPI_INTEGER_INT_KIND , MPI_MIN , 0 , PartMPI%COMM , IERROR) - IF(CalcSimNumSpec_IN) CALL MPI_REDUCE(SUM(SimNumSpec) , 0 , 1 , MPI_INTEGER_INT_KIND , MPI_MAX , 0 , PartMPI%COMM , IERROR) - IF(CalcSimNumSpec_IN) CALL MPI_REDUCE(SimNumSpec , 0 , nSpecAnalyze , MPI_INTEGER_INT_KIND , MPI_SUM , 0 , PartMPI%COMM , IERROR) + IF(CalcNumSpec_IN) CALL MPI_REDUCE(NumSpec , 0 , nSpecAnalyze , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) + IF(CalcSimNumSpec_IN) CALL MPI_REDUCE(SUM(SimNumSpec) , 0 , 1 , MPI_INTEGER_INT_KIND , MPI_MIN , 0 , MPI_COMM_PICLAS , IERROR) + IF(CalcSimNumSpec_IN) CALL MPI_REDUCE(SUM(SimNumSpec) , 0 , 1 , MPI_INTEGER_INT_KIND , MPI_MAX , 0 , MPI_COMM_PICLAS , IERROR) + IF(CalcSimNumSpec_IN) CALL MPI_REDUCE(SimNumSpec , 0 , nSpecAnalyze , MPI_INTEGER_INT_KIND , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) END IF #endif /*USE_MPI*/ @@ -255,7 +252,7 @@ SUBROUTINE CalcNumPartsOfSpec(NumSpec,SimNumSpec,CalcNumSpec_IN,CalcSimNumSpec_I IF(CalcSimNumSpec_IN)THEN GlobalNbrOfParticlesUpdated = .TRUE. #if USE_MPI - IF(PartMPI%MPIRoot)THEN + IF(MPIRoot)THEN #endif /*USE_MPI*/ nGlobalNbrOfParticles(1) = INT(SimNumSpecMin,KIND=IK) nGlobalNbrOfParticles(2) = INT(SimNumSpecMax,KIND=IK) @@ -264,7 +261,7 @@ SUBROUTINE CalcNumPartsOfSpec(NumSpec,SimNumSpec,CalcNumSpec_IN,CalcSimNumSpec_I nGlobalNbrOfParticles(5) = MAX(nGlobalNbrOfParticles(2),nGlobalNbrOfParticles(5)) nGlobalNbrOfParticles(6) = MAX(nGlobalNbrOfParticles(3),nGlobalNbrOfParticles(6)) #if USE_MPI - END IF ! PartMPI%MPIRoot + END IF ! MPIRoot #endif /*USE_MPI*/ END IF ! CalcSimNumSpec_IN @@ -386,7 +383,6 @@ SUBROUTINE CalculatePartElemData() USE MOD_Particle_Analyze_Vars ,ONLY: CalcCyclotronFrequency #if USE_MPI USE MOD_Globals -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI USE MOD_Particle_Analyze_Vars ,ONLY: PPDCellResolved,PICTimeCellResolved,PICValidPlasmaCellSum #endif /*USE_MPI*/ !----------------------------------------------------------------------------------------------------------------------------------! @@ -397,7 +393,9 @@ SUBROUTINE CalculatePartElemData() ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES +#if USE_MPI INTEGER :: tmpArray(1:6) +#endif /*USE_MPI*/ !=================================================================================================================================== ! electron density @@ -457,8 +455,8 @@ SUBROUTINE CalculatePartElemData() tmpArray(6) = PICValidPlasmaCellSum ! Collect sum on MPIRoot - IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE , tmpArray , 6 , MPI_INTEGER , MPI_SUM , 0 , PartMPI%COMM , IERROR) + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE , tmpArray , 6 , MPI_INTEGER , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) IF(CalcPointsPerDebyeLength)THEN PPDCellResolved(1) = tmpArray(1) PPDCellResolved(2) = tmpArray(2) @@ -470,8 +468,8 @@ SUBROUTINE CalculatePartElemData() END IF ! CalcPICTimeStep PICValidPlasmaCellSum = tmpArray(6) ELSE - CALL MPI_REDUCE(tmpArray , 0 , 6 , MPI_INTEGER , MPI_SUM , 0 , PartMPI%COMM , IERROR) - END IF ! PartMPI%MPIRoot + CALL MPI_REDUCE(tmpArray , 0 , 6 , MPI_INTEGER , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) + END IF ! MPIRoot END IF ! CalcPointsPerDebyeLength.OR.CalcPICTimeStep #endif /*USE_MPI*/ @@ -781,7 +779,7 @@ SUBROUTINE CalcShapeEfficiencyR() USE MOD_Particle_Vars USE MOD_Preproc #if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI +USE MOD_Globals #endif ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -856,8 +854,8 @@ SUBROUTINE CalcShapeEfficiencyR() END DO ! i IF(NbrOfComps.GT.0.0)THEN #if USE_MPI - WRITE(*,*) 'ShapeEfficiency (Proc,%,%Elems)',PartMPI%MyRank,100*NbrWithinRadius/NbrOfComps,100*NbrOfElemsWithinRadius/NbrOfElems - WRITE(*,*) 'ShapeEfficiency (Elems) for Proc',PartMPI%MyRank,'is',100*NbrOfElemsWithinRadius/NbrOfElems,'%' + WRITE(*,*) 'ShapeEfficiency (Proc,%,%Elems)',myRank,100*NbrWithinRadius/NbrOfComps,100*NbrOfElemsWithinRadius/NbrOfElems + WRITE(*,*) 'ShapeEfficiency (Elems) for Proc',myRank,'is',100*NbrOfElemsWithinRadius/NbrOfElems,'%' #else WRITE(*,*) 'ShapeEfficiency (%,%Elems)',100*NbrWithinRadius/NbrOfComps, 100*NbrOfElemsWithinRadius/NbrOfElems WRITE(*,*) 'ShapeEfficiency (Elems) is',100*NbrOfElemsWithinRadius/NbrOfElems,'%' @@ -917,8 +915,8 @@ SUBROUTINE CalcShapeEfficiencyR() END DO ! i IF(NbrOfComps.GT.0)THEN #if USE_MPI - WRITE(*,*) 'ShapeEfficiency (Proc,%,%Elems)',PartMPI%MyRank,100*NbrWithinRadius/NbrOfComps,100*NbrOfElemsWithinRadius/NbrOfElems - WRITE(*,*) 'ShapeEfficiency (Elems) for Proc',PartMPI%MyRank,'is',100*NbrOfElemsWithinRadius/NbrOfElems,'%' + WRITE(*,*) 'ShapeEfficiency (Proc,%,%Elems)',myRank,100*NbrWithinRadius/NbrOfComps,100*NbrOfElemsWithinRadius/NbrOfElems + WRITE(*,*) 'ShapeEfficiency (Elems) for Proc',myRank,'is',100*NbrOfElemsWithinRadius/NbrOfElems,'%' #else WRITE(*,*) 'ShapeEfficiency (%,%Elems)',100*NbrWithinRadius/NbrOfComps,100*NbrOfElemsWithinRadius/NbrOfElems WRITE(*,*) 'ShapeEfficiency (Elems) is',100*NbrOfElemsWithinRadius/NbrOfElems,'%' @@ -1178,7 +1176,6 @@ PPURE SUBROUTINE CalcNumberDensity(NumSpec,NumDens) USE MOD_Particle_Analyze_Vars ,ONLY: nSpecAnalyze USE MOD_Particle_Vars ,ONLY: Species,nSpecies,usevMPF USE MOD_Particle_Mesh_Vars ,ONLY: MeshVolume -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI !----------------------------------------------------------------------------------------------------------------------------------! ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -1193,7 +1190,7 @@ PPURE SUBROUTINE CalcNumberDensity(NumSpec,NumDens) !=================================================================================================================================== ! Only root does calculation -IF(.NOT.PartMPI%MPIRoot) RETURN +IF(.NOT.MPIRoot) RETURN IF(usevMPF.OR.RadialWeighting%DoRadialWeighting) THEN NumDens(1:nSpecies) = NumSpec(1:nSpecies) / MeshVolume @@ -1230,9 +1227,6 @@ SUBROUTINE CalcNumberDensityBGGasDistri() USE MOD_Particle_Vars ,ONLY: nSpecies USE MOD_Particle_Mesh_Vars ,ONLY: MeshVolume,ElemVolume_Shared USE MOD_Mesh_Tools ,ONLY: GetCNElemID -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ USE MOD_Mesh_Vars ,ONLY: nElems,offSetElem !----------------------------------------------------------------------------------------------------------------------------------! ! IMPLICIT VARIABLE HANDLING @@ -1265,10 +1259,10 @@ SUBROUTINE CalcNumberDensityBGGasDistri() ! Communicate #if USE_MPI -IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE , DistriNumDens, BGGas%NumberOfSpecies, MPI_DOUBLE_PRECISION, MPI_SUM, 0,PartMPI%COMM ,IERROR) +IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE , DistriNumDens, BGGas%NumberOfSpecies, MPI_DOUBLE_PRECISION, MPI_SUM, 0,MPI_COMM_PICLAS ,IERROR) ELSE - CALL MPI_REDUCE(DistriNumDens, 0. , BGGas%NumberOfSpecies, MPI_DOUBLE_PRECISION, MPI_SUM, 0,PartMPI%COMM ,IERROR) + CALL MPI_REDUCE(DistriNumDens, 0. , BGGas%NumberOfSpecies, MPI_DOUBLE_PRECISION, MPI_SUM, 0,MPI_COMM_PICLAS ,IERROR) END IF #endif /*USE_MPI*/ BGGas%DistributionNumDens = DistriNumDens @@ -1293,10 +1287,9 @@ SUBROUTINE CalcSurfaceFluxInfo() USE MOD_DSMC_Vars ,ONLY: RadialWeighting USE MOD_Particle_Vars ,ONLY: Species,nSpecies,usevMPF,VarTimeStep USE MOD_Particle_Surfaces_Vars ,ONLY: BCdata_auxSF, SurfFluxSideSize, SurfMeshSubSideData -USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptive, AdaptBCMacroVal, AdaptBCMapElemToSample, AdaptBCAreaSurfaceFlux +USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptiveBC, AdaptBCMacroVal, AdaptBCMapElemToSample, AdaptBCAreaSurfaceFlux USE MOD_Particle_Sampling_Vars ,ONLY: AdaptBCAverageValBC, AdaptBCAverageMacroVal USE MOD_Mesh_Vars ,ONLY: SideToElem -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI #if USE_MPI USE MOD_Particle_Analyze_Vars ,ONLY: nSpecAnalyze #endif /*USE_MPI*/ @@ -1317,7 +1310,7 @@ SUBROUTINE CalcSurfaceFluxInfo() IF(iter.EQ.0) RETURN -IF(UseAdaptive) PressureAdaptiveBC = 0. +IF(UseAdaptiveBC) PressureAdaptiveBC = 0. ! 1) Calculate the processor-local mass flow rate and sum-up the area weighted pressure DO iSpec = 1, nSpecies ! If usevMPF or DoRadialWeighting then the MacroParticleFactor is already included in the GetParticleWeight @@ -1342,7 +1335,7 @@ SUBROUTINE CalcSurfaceFluxInfo() ! Reset the mass flow rate Species(iSpec)%Surfaceflux(iSF)%SampledMassflow = 0. ! Calculate the average pressure - IF(UseAdaptive) THEN + IF(UseAdaptiveBC) THEN currentBC = Species(iSpec)%Surfaceflux(iSF)%BC ! Average of the BC for the output IF(.NOT.AdaptBCAverageValBC) THEN @@ -1371,21 +1364,21 @@ SUBROUTINE CalcSurfaceFluxInfo() ! distribution at the BC, ie. NOT if AdaptBCAverageValBC = T) #if USE_MPI MaxSurfaceFluxBCs = MAXVAL(Species(:)%nSurfacefluxBCs) -IF (PartMPI%MPIRoot) THEN +IF (MPIRoot) THEN CALL MPI_REDUCE(MPI_IN_PLACE,FlowRateSurfFlux(1:nSpecAnalyze,1:MaxSurfaceFluxBCs),nSpecAnalyze*MaxSurfaceFluxBCs,& - MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) - IF(UseAdaptive.AND.(.NOT.AdaptBCAverageValBC)) THEN + MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) + IF(UseAdaptiveBC.AND.(.NOT.AdaptBCAverageValBC)) THEN CALL MPI_REDUCE(MPI_IN_PLACE,PressureAdaptiveBC(1:nSpecAnalyze,1:MaxSurfaceFluxBCs),nSpecAnalyze*MaxSurfaceFluxBCs,& - MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) + MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) END IF ELSE ! no Root - CALL MPI_REDUCE(FlowRateSurfFlux,FlowRateSurfFlux,nSpecAnalyze*MaxSurfaceFluxBCs,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) - IF(UseAdaptive.AND.(.NOT.AdaptBCAverageValBC)) CALL MPI_REDUCE(PressureAdaptiveBC,PressureAdaptiveBC,nSpecAnalyze*MaxSurfaceFluxBCs,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) + CALL MPI_REDUCE(FlowRateSurfFlux,FlowRateSurfFlux,nSpecAnalyze*MaxSurfaceFluxBCs,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) + IF(UseAdaptiveBC.AND.(.NOT.AdaptBCAverageValBC)) CALL MPI_REDUCE(PressureAdaptiveBC,PressureAdaptiveBC,nSpecAnalyze*MaxSurfaceFluxBCs,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) END IF #endif /*USE_MPI*/ ! 3) Consider Part-AnalyzeStep for FlowRateSurfFlux and determine the average pressure (value does not depend on the Part-AnalyzeStep) -IF (PartMPI%MPIRoot) THEN +IF (MPIRoot) THEN IF(PartAnalyzeStep.GT.1)THEN IF(PartAnalyzeStep.EQ.HUGE(PartAnalyzeStep))THEN FlowRateSurfFlux = FlowRateSurfFlux / iter @@ -1393,7 +1386,7 @@ SUBROUTINE CalcSurfaceFluxInfo() FlowRateSurfFlux = FlowRateSurfFlux / MIN(PartAnalyzeStep,iter) END IF END IF - IF(UseAdaptive) THEN + IF(UseAdaptiveBC) THEN IF(AdaptBCAverageValBC) THEN PressureAdaptiveBC(:,:) = AdaptBCAverageMacroVal(3,:,:) ELSE @@ -1423,7 +1416,6 @@ SUBROUTINE CalcMixtureTemp(NumSpec,Temp,IntTemp,IntEn,TempTotal,Xi_Vib,Xi_Elec) USE MOD_Globals USE MOD_PARTICLE_Vars ,ONLY: nSpecies USE MOD_Particle_Analyze_Vars ,ONLY: nSpecAnalyze -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI USE MOD_DSMC_Vars ,ONLY: SpecDSMC, CollisMode, DSMC USE MOD_part_tools ,ONLY: CalcXiElec USE MOD_DSMC_Relaxation ,ONLY: CalcXiVib @@ -1447,7 +1439,7 @@ SUBROUTINE CalcMixtureTemp(NumSpec,Temp,IntTemp,IntEn,TempTotal,Xi_Vib,Xi_Elec) IF (CollisMode.GT.1) THEN CALL CalcIntTempsAndEn(NumSpec,IntTemp,IntEn) - IF(PartMPI%MPIRoot)THEN + IF(MPIRoot)THEN TempTotal = 0.0 Xi_Vib = 0.0 Xi_Elec = 0.0 @@ -1486,7 +1478,7 @@ SUBROUTINE CalcMixtureTemp(NumSpec,Temp,IntTemp,IntEn,TempTotal,Xi_Vib,Xi_Elec) END IF END IF ELSE - IF(PartMPI%MPIRoot)THEN + IF(MPIRoot)THEN TempTotal = Temp IntTemp = 0.0 IntEn = 0.0 @@ -1507,7 +1499,6 @@ SUBROUTINE CalcIntTempsAndEn(NumSpec,IntTemp,IntEn) USE MOD_Globals_Vars ,ONLY: BoltzmannConst USE MOD_Particle_Vars ,ONLY: PartSpecies, Species, PDM, nSpecies, usevMPF USE MOD_DSMC_Vars ,ONLY: PartStateIntEn, SpecDSMC, DSMC -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI USE MOD_Particle_Analyze_Vars ,ONLY: nSpecAnalyze USE MOD_part_tools ,ONLY: GetParticleWeight USE MOD_DSMC_Vars ,ONLY: RadialWeighting @@ -1549,19 +1540,19 @@ SUBROUTINE CalcIntTempsAndEn(NumSpec,IntTemp,IntEn) END DO #if USE_MPI -IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,EVib ,nSpecies, MPI_DOUBLE_PRECISION, MPI_SUM,0, PartMPI%COMM, IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE,ERot ,nSpecies, MPI_DOUBLE_PRECISION, MPI_SUM,0, PartMPI%COMM, IERROR) - IF(DSMC%ElectronicModel.GT.0) CALL MPI_REDUCE(MPI_IN_PLACE,Eelec,nSpecies, MPI_DOUBLE_PRECISION, MPI_SUM,0, PartMPI%COMM, IERROR) +IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,EVib ,nSpecies, MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,ERot ,nSpecies, MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) + IF(DSMC%ElectronicModel.GT.0) CALL MPI_REDUCE(MPI_IN_PLACE,Eelec,nSpecies, MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) ELSE - CALL MPI_REDUCE(EVib ,RD ,nSpecies, MPI_DOUBLE_PRECISION, MPI_SUM,0, PartMPI%COMM, IERROR) - CALL MPI_REDUCE(ERot ,RD ,nSpecies, MPI_DOUBLE_PRECISION, MPI_SUM,0, PartMPI%COMM, IERROR) - IF(DSMC%ElectronicModel.GT.0) CALL MPI_REDUCE(Eelec ,RD ,nSpecies, MPI_DOUBLE_PRECISION, MPI_SUM,0, PartMPI%COMM, IERROR) + CALL MPI_REDUCE(EVib ,RD ,nSpecies, MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(ERot ,RD ,nSpecies, MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) + IF(DSMC%ElectronicModel.GT.0) CALL MPI_REDUCE(Eelec ,RD ,nSpecies, MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) END IF #endif /*USE_MPI*/ ! final computation is only done for the root -IF(PartMPI%MPIRoot)THEN +IF(MPIRoot)THEN ! Calc TVib, TRot DO iSpec = 1, nSpecies NumSpecTemp = NumSpec(iSpec) @@ -1632,7 +1623,6 @@ SUBROUTINE CalcTransTemp(NumSpec, Temp) USE MOD_part_tools ,ONLY: GetParticleWeight USE MOD_Particle_Vars ,ONLY: PartSpecies, PartState, Species, PDM USE MOD_Particle_Analyze_Vars ,ONLY: nSpecAnalyze -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI USE MOD_DSMC_Vars ,ONLY: DSMC, AmbipolElecVelo USE MOD_Particle_Vars ,ONLY: CalcBulkElectronTemp,BulkElectronTemp,BulkElectronTempSpecID #if USE_MPI @@ -1672,14 +1662,14 @@ SUBROUTINE CalcTransTemp(NumSpec, Temp) END DO #if USE_MPI -IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,PartVandV2,nSpecies*6,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM, IERROR) +IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,PartVandV2,nSpecies*6,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) ELSE - CALL MPI_REDUCE(PartVandV2 ,PartVandV2,nSpecies*6,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM, IERROR) + CALL MPI_REDUCE(PartVandV2 ,PartVandV2,nSpecies*6,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) END IF #endif /*USE_MPI*/ -IF(PartMPI%MPIRoot)THEN +IF(MPIRoot)THEN DO iSpec=1, nSpecies IF(NumSpec(iSpec).NE.0) THEN ! Compute velocity averages @@ -1707,7 +1697,7 @@ SUBROUTINE CalcTransTemp(NumSpec, Temp) END IF ! For SEE model that used the bulk electron temperature, use the global electron temperature -IF(PartMPI%MPIRoot.AND.CalcBulkElectronTemp)THEN +IF(MPIRoot.AND.CalcBulkElectronTemp)THEN ASSOCIATE( Te => BulkElectronTemp ,& T => Temp(BulkElectronTempSpecID)*Kelvin2eV) ! Smooth the bulk electron temperature by adjusting the difference by 50% @@ -1715,7 +1705,7 @@ SUBROUTINE CalcTransTemp(NumSpec, Temp) END ASSOCIATE END IF #if USE_MPI -IF(CalcBulkElectronTemp) CALL MPI_BCAST(BulkElectronTemp,1,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,iError) +IF(CalcBulkElectronTemp) CALL MPI_BCAST(BulkElectronTemp,1,MPI_DOUBLE_PRECISION,0,MPI_COMM_PICLAS,iError) IF(SurfModSEEelectronTempAutoamtic) BulkElectronTempSEE = BulkElectronTemp #endif /*USE_MPI*/ @@ -1888,7 +1878,7 @@ REAL FUNCTION CalcTVibPoly(MeanEVib, iSpec) END FUNCTION CalcTVibPoly -#if (PP_TimeDiscMethod==2 || PP_TimeDiscMethod==4 || PP_TimeDiscMethod==42 || PP_TimeDiscMethod==300 || PP_TimeDiscMethod==400 || (PP_TimeDiscMethod>=501 && PP_TimeDiscMethod<=509) || PP_TimeDiscMethod==120) +#if (PP_TimeDiscMethod==2 || PP_TimeDiscMethod==4 || PP_TimeDiscMethod==300 || PP_TimeDiscMethod==400 || (PP_TimeDiscMethod>=501 && PP_TimeDiscMethod<=509) || PP_TimeDiscMethod==120) SUBROUTINE CalcRelaxProbRotVib(RotRelaxProb,VibRelaxProb) !=================================================================================================================================== ! Calculates global rotational and vibrational relaxation probability for PartAnalyse.csv @@ -1899,9 +1889,6 @@ SUBROUTINE CalcRelaxProbRotVib(RotRelaxProb,VibRelaxProb) USE MOD_Particle_Vars ,ONLY: nSpecies USE MOD_DSMC_Vars ,ONLY: DSMC, VarVibRelaxProb, CollisMode USE MOD_Mesh_Vars ,ONLY: nElems, nGlobalElems -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -1929,13 +1916,13 @@ SUBROUTINE CalcRelaxProbRotVib(RotRelaxProb,VibRelaxProb) RotRelaxProb(2) = 0 END IF #if USE_MPI - IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,RotRelaxProb(1),1,MPI_DOUBLE_PRECISION,MPI_MAX,0,PartMPI%COMM, IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE,RotRelaxProb(2),1,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM, IERROR) - RotRelaxProb(2) = RotRelaxProb(2) / REAL(PartMPI%nProcs) + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,RotRelaxProb(1),1,MPI_DOUBLE_PRECISION,MPI_MAX,0,MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,RotRelaxProb(2),1,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) + RotRelaxProb(2) = RotRelaxProb(2) / REAL(nProcessors) ELSE - CALL MPI_REDUCE(RotRelaxProb(1),RotRelaxProb(1),1,MPI_DOUBLE_PRECISION,MPI_MAX,0,PartMPI%COMM, IERROR) - CALL MPI_REDUCE(RotRelaxProb(2),RotRelaxProb(2),1,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM, IERROR) + CALL MPI_REDUCE(RotRelaxProb(1),RotRelaxProb(1),1,MPI_DOUBLE_PRECISION,MPI_MAX,0,MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(RotRelaxProb(2),RotRelaxProb(2),1,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) END IF #endif /*USE_MPI*/ ELSE @@ -1953,25 +1940,25 @@ SUBROUTINE CalcRelaxProbRotVib(RotRelaxProb,VibRelaxProb) END DO VibRelaxProb(2)=VibRelaxProb(2)/(REAL(nSpecies)*REAL(nGlobalElems)) #if USE_MPI - IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,VibRelaxProb(1),1,MPI_DOUBLE_PRECISION,MPI_MAX,0,PartMPI%COMM, IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE,VibRelaxProb(2),1,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM, IERROR) + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,VibRelaxProb(1),1,MPI_DOUBLE_PRECISION,MPI_MAX,0,MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,VibRelaxProb(2),1,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) ELSE - CALL MPI_REDUCE(VibRelaxProb(1),VibRelaxProb(1),1,MPI_DOUBLE_PRECISION,MPI_MAX,0,PartMPI%COMM, IERROR) - CALL MPI_REDUCE(VibRelaxProb(2),VibRelaxProb(2),1,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM, IERROR) + CALL MPI_REDUCE(VibRelaxProb(1),VibRelaxProb(1),1,MPI_DOUBLE_PRECISION,MPI_MAX,0,MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(VibRelaxProb(2),VibRelaxProb(2),1,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) END IF #endif /*USE_MPI*/ ELSE VibRelaxProb = 0. #if USE_MPI - IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,DSMC%CalcVibProb(1:nSpecies,1),nSpecies,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM, IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE,DSMC%CalcVibProb(1:nSpecies,2),nSpecies,MPI_DOUBLE_PRECISION,MPI_MAX,0,PartMPI%COMM, IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE,DSMC%CalcVibProb(1:nSpecies,3),nSpecies,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM, IERROR) + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,DSMC%CalcVibProb(1:nSpecies,1),nSpecies,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,DSMC%CalcVibProb(1:nSpecies,2),nSpecies,MPI_DOUBLE_PRECISION,MPI_MAX,0,MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,DSMC%CalcVibProb(1:nSpecies,3),nSpecies,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) ELSE - CALL MPI_REDUCE(DSMC%CalcVibProb(1:nSpecies,1),DSMC%CalcVibProb(1:nSpecies,1),nSpecies,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM, IERROR) - CALL MPI_REDUCE(DSMC%CalcVibProb(1:nSpecies,2),DSMC%CalcVibProb(1:nSpecies,2),nSpecies,MPI_DOUBLE_PRECISION,MPI_MAX,0,PartMPI%COMM, IERROR) - CALL MPI_REDUCE(DSMC%CalcVibProb(1:nSpecies,3),DSMC%CalcVibProb(1:nSpecies,3),nSpecies,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM, IERROR) + CALL MPI_REDUCE(DSMC%CalcVibProb(1:nSpecies,1),DSMC%CalcVibProb(1:nSpecies,1),nSpecies,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(DSMC%CalcVibProb(1:nSpecies,2),DSMC%CalcVibProb(1:nSpecies,2),nSpecies,MPI_DOUBLE_PRECISION,MPI_MAX,0,MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(DSMC%CalcVibProb(1:nSpecies,3),DSMC%CalcVibProb(1:nSpecies,3),nSpecies,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) END IF #endif /*USE_MPI*/ IF(MPIRoot)THEN @@ -2004,7 +1991,6 @@ SUBROUTINE CalcVelocities(PartVtrans, PartVtherm,NumSpec,SimNumSpec) USE MOD_Globals USE MOD_Particle_Analyze_Vars ,ONLY: VeloDirs USE MOD_Particle_Vars ,ONLY: PartState, PartSpecies, PDM, nSpecies, PartMPF, usevMPF -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI USE MOD_Particle_Analyze_Vars ,ONLY: nSpecAnalyze ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -2044,14 +2030,14 @@ SUBROUTINE CalcVelocities(PartVtrans, PartVtherm,NumSpec,SimNumSpec) END DO #if USE_MPI - IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,PartVtrans ,4*nSpecies,MPI_DOUBLE_PRECISION, MPI_SUM,0, PartMPI%COMM, IERROR) + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,PartVtrans ,4*nSpecies,MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) ELSE - CALL MPI_REDUCE(PartVtrans ,RD ,4*nSpecies,MPI_DOUBLE_PRECISION, MPI_SUM,0, PartMPI%COMM, IERROR) + CALL MPI_REDUCE(PartVtrans ,RD ,4*nSpecies,MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) END IF #endif /*USE_MPI*/ - IF(PartMPI%MPIRoot)THEN + IF(MPIRoot)THEN IF (usevMPF) THEN DO dir = 1,3 IF (VeloDirs(dir) .OR. VeloDirs(4)) THEN @@ -2080,7 +2066,7 @@ SUBROUTINE CalcVelocities(PartVtrans, PartVtherm,NumSpec,SimNumSpec) END IF #if USE_MPI - CALL MPI_BCAST(PartVtrans,4*nSpecies, MPI_DOUBLE_PRECISION,0,PartMPI%COMM,iERROR) + CALL MPI_BCAST(PartVtrans,4*nSpecies, MPI_DOUBLE_PRECISION,0,MPI_COMM_PICLAS,iERROR) #endif /*USE_MPI*/ ! calculate thermal velocity @@ -2101,14 +2087,14 @@ SUBROUTINE CalcVelocities(PartVtrans, PartVtherm,NumSpec,SimNumSpec) END DO #if USE_MPI - IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,PartVtherm,4*nSpecies,MPI_DOUBLE_PRECISION, MPI_SUM,0, PartMPI%COMM, IERROR) + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,PartVtherm,4*nSpecies,MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) ELSE - CALL MPI_REDUCE(PartVtherm ,RD ,4*nSpecies,MPI_DOUBLE_PRECISION, MPI_SUM,0, PartMPI%COMM, IERROR) + CALL MPI_REDUCE(PartVtherm ,RD ,4*nSpecies,MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) END IF #endif /*USE_MPI*/ - IF(PartMPI%MPIRoot)THEN + IF(MPIRoot)THEN DO dir = 1,3 IF (VeloDirs(dir) .OR. VeloDirs(4)) THEN DO iSpec = 1,nSpecies @@ -2138,7 +2124,7 @@ SUBROUTINE CalcVelocities(PartVtrans, PartVtherm,NumSpec,SimNumSpec) END SUBROUTINE CalcVelocities -#if (PP_TimeDiscMethod==42) +#if (PP_TimeDiscMethod==4) SUBROUTINE CollRates(CRate) !=================================================================================================================================== !> Calculate the collision rate per species pairing by diving the summed up variables by the current timestep @@ -2149,7 +2135,6 @@ SUBROUTINE CollRates(CRate) USE MOD_TimeDisc_Vars ,ONLY: dt, iter USE MOD_Particle_Vars ,ONLY: VarTimeStep USE MOD_Particle_Analyze_Vars ,ONLY: PartAnalyzeStep -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI USE MOD_Particle_TimeStep ,ONLY: GetSpeciesTimeStep ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -2165,14 +2150,14 @@ SUBROUTINE CollRates(CRate) !=================================================================================================================================== #if USE_MPI -IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,DSMC%NumColl,CollInf%NumCase + 1,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) +IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,DSMC%NumColl,CollInf%NumCase + 1,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) ELSE - CALL MPI_REDUCE(DSMC%NumColl,DSMC%NumColl,CollInf%NumCase + 1,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) + CALL MPI_REDUCE(DSMC%NumColl,DSMC%NumColl,CollInf%NumCase + 1,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) END IF #endif /*USE_MPI*/ -IF(PartMPI%MPIRoot)THEN +IF(MPIRoot)THEN DSMC%NumColl(CollInf%NumCase + 1) = SUM(DSMC%NumColl(1:CollInf%NumCase)) DO iCase=1, CollInf%NumCase ! Species-specific time step @@ -2218,9 +2203,6 @@ SUBROUTINE CalcRelaxRates(NumSpec,VibRelaxProbCase) USE MOD_TimeDisc_Vars ,ONLY: dt, iter USE MOD_Particle_Analyze_Vars ,ONLY: PartAnalyzeStep USE MOD_Particle_TimeStep ,ONLY: GetSpeciesTimeStep -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -2236,15 +2218,15 @@ SUBROUTINE CalcRelaxRates(NumSpec,VibRelaxProbCase) #if USE_MPI IF(XSec_Relaxation) THEN - IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,SpecXSec(:)%VibCount,CollInf%NumCase,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM, IERROR) + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,SpecXSec(:)%VibCount,CollInf%NumCase,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) ELSE - CALL MPI_REDUCE(SpecXSec(:)%VibCount,SpecXSec(:)%VibCount,CollInf%NumCase,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM, IERROR) + CALL MPI_REDUCE(SpecXSec(:)%VibCount,SpecXSec(:)%VibCount,CollInf%NumCase,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) END IF END IF #endif /*USE_MPI*/ VibRelaxProbCase = 0. -IF(PartMPI%MPIRoot)THEN +IF(MPIRoot)THEN IF(XSec_Relaxation) THEN DO iSpec=1,nSpecies IF(NumSpec(iSpec).LE.0.0) CYCLE @@ -2293,7 +2275,6 @@ SUBROUTINE CalcRelaxRatesElec(ElecRelaxRate) USE MOD_MCC_Vars ,ONLY: SpecXSec USE MOD_TimeDisc_Vars ,ONLY: dt, iter USE MOD_Particle_Analyze_Vars ,ONLY: PartAnalyzeStep -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI USE MOD_Particle_TimeStep ,ONLY: GetSpeciesTimeStep ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -2321,14 +2302,14 @@ SUBROUTINE CalcRelaxRatesElec(ElecRelaxRate) END DO #if USE_MPI -IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,ElecRelaxRate,CollInf%NumCase*MaxLevel,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) +IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,ElecRelaxRate,CollInf%NumCase*MaxLevel,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) ELSE - CALL MPI_REDUCE(ElecRelaxRate,ElecRelaxRate,CollInf%NumCase*MaxLevel,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) + CALL MPI_REDUCE(ElecRelaxRate,ElecRelaxRate,CollInf%NumCase*MaxLevel,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) END IF #endif /*USE_MPI*/ -IF(PartMPI%MPIRoot)THEN +IF(MPIRoot)THEN DO iCase=1, CollInf%NumCase IF(SpecXSec(iCase)%UseElecXSec) THEN ! Species-specific time step @@ -2371,7 +2352,6 @@ SUBROUTINE ReacRates(NumSpec, RRate) USE MOD_TimeDisc_Vars ,ONLY: dt, iter USE MOD_Particle_Vars ,ONLY: Species, nSpecies, VarTimeStep USE MOD_Particle_Mesh_Vars ,ONLY: MeshVolume -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI USE MOD_Particle_Analyze_Vars ,ONLY: PartAnalyzeStep USE MOD_Particle_TimeStep ,ONLY: GetSpeciesTimeStep ! IMPLICIT VARIABLE HANDLING @@ -2392,14 +2372,14 @@ SUBROUTINE ReacRates(NumSpec, RRate) !=================================================================================================================================== #if USE_MPI -IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE ,ChemReac%NumReac,ChemReac%NumOfReact,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) +IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE ,ChemReac%NumReac,ChemReac%NumOfReact,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) ELSE - CALL MPI_REDUCE(ChemReac%NumReac,RD ,ChemReac%NumOfReact,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) + CALL MPI_REDUCE(ChemReac%NumReac,RD ,ChemReac%NumOfReact,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) END IF #endif /*USE_MPI*/ -IF(PartMPI%MPIRoot)THEN +IF(MPIRoot)THEN DO iReac=1, ChemReac%NumOfReact iCase = ChemReac%ReactCase(iReac) ! Species-specific time step diff --git a/src/particles/bgk/bgk_adaptation.f90 b/src/particles/bgk/bgk_adaptation.f90 index 798a570be..f9d39cb2c 100644 --- a/src/particles/bgk/bgk_adaptation.f90 +++ b/src/particles/bgk/bgk_adaptation.f90 @@ -51,6 +51,7 @@ SUBROUTINE BGK_octree_adapt(iElem) USE MOD_FP_CollOperator ,ONLY: FP_CollisionOperator USE MOD_BGK_Vars ,ONLY: BGKInitDone,BGK_MeanRelaxFactor,BGK_MeanRelaxFactorCounter,BGK_MaxRelaxFactor USE MOD_BGK_Vars ,ONLY: BGK_QualityFacSamp, BGK_MaxRotRelaxFactor, BGK_PrandtlNumber, BGK_ExpectedPrandtlNumber +USE MOD_BGK_Vars ,ONLY: BGK_Viscosity, BGK_ThermalConductivity USE MOD_FPFlow_Vars ,ONLY: FPInitDone, FP_PrandtlNumber, FP_QualityFacSamp USE MOD_FPFlow_Vars ,ONLY: FP_MaxRelaxFactor, FP_MaxRotRelaxFactor, FP_MeanRelaxFactor, FP_MeanRelaxFactorCounter USE MOD_part_tools ,ONLY: GetParticleWeight @@ -75,7 +76,7 @@ SUBROUTINE BGK_octree_adapt(iElem) IF(DSMC%CalcQualityFactors) THEN IF(BGKInitDone) THEN BGK_MeanRelaxFactorCounter = 0; BGK_MeanRelaxFactor = 0.; BGK_MaxRelaxFactor = 0.; BGK_MaxRotRelaxFactor = 0. - BGK_PrandtlNumber=0.; BGK_ExpectedPrandtlNumber=0. + BGK_PrandtlNumber=0.; BGK_ExpectedPrandtlNumber=0.; BGK_Viscosity=0.; BGK_ThermalConductivity=0. END IF IF(FPInitDone) THEN FP_MeanRelaxFactorCounter = 0; FP_MeanRelaxFactor = 0.; FP_MaxRelaxFactor = 0.; FP_MaxRotRelaxFactor = 0.; FP_PrandtlNumber = 0. @@ -207,6 +208,8 @@ SUBROUTINE BGK_octree_adapt(iElem) BGK_QualityFacSamp(5,iElem) = BGK_QualityFacSamp(5,iElem) + BGK_MaxRotRelaxFactor BGK_QualityFacSamp(6,iElem) = BGK_QualityFacSamp(6,iElem) + BGK_PrandtlNumber BGK_QualityFacSamp(7,iElem) = BGK_QualityFacSamp(7,iElem) + BGK_ExpectedPrandtlNumber + BGK_QualityFacSamp(8,iElem) = BGK_QualityFacSamp(8,iElem) + BGK_Viscosity + BGK_QualityFacSamp(9,iElem) = BGK_QualityFacSamp(9,iElem) + BGK_ThermalConductivity END IF IF(FPInitDone) THEN FP_QualityFacSamp(1,iElem) = FP_QualityFacSamp(1,iElem) + FP_MeanRelaxFactor @@ -440,6 +443,7 @@ SUBROUTINE BGK_quadtree_adapt(iElem) USE MOD_FP_CollOperator ,ONLY: FP_CollisionOperator USE MOD_BGK_Vars ,ONLY: BGKInitDone,BGK_MeanRelaxFactor,BGK_MeanRelaxFactorCounter,BGK_MaxRelaxFactor USE MOD_BGK_Vars ,ONLY: BGK_QualityFacSamp, BGK_MaxRotRelaxFactor, BGK_PrandtlNumber, BGK_ExpectedPrandtlNumber +USE MOD_BGK_Vars ,ONLY: BGK_Viscosity, BGK_ThermalConductivity USE MOD_FPFlow_Vars ,ONLY: FPInitDone, FP_PrandtlNumber, FP_QualityFacSamp USE MOD_FPFlow_Vars ,ONLY: FP_MaxRelaxFactor, FP_MaxRotRelaxFactor, FP_MeanRelaxFactor, FP_MeanRelaxFactorCounter USE MOD_part_tools ,ONLY: GetParticleWeight @@ -469,7 +473,7 @@ SUBROUTINE BGK_quadtree_adapt(iElem) IF(DSMC%CalcQualityFactors) THEN IF(BGKInitDone) THEN BGK_MeanRelaxFactorCounter = 0; BGK_MeanRelaxFactor = 0.; BGK_MaxRelaxFactor = 0.; BGK_MaxRotRelaxFactor = 0. - BGK_PrandtlNumber=0.; BGK_ExpectedPrandtlNumber=0. + BGK_PrandtlNumber=0.; BGK_ExpectedPrandtlNumber=0.; BGK_Viscosity=0.; BGK_ThermalConductivity=0. END IF IF(FPInitDone) THEN FP_MeanRelaxFactorCounter = 0; FP_MeanRelaxFactor = 0.; FP_MaxRelaxFactor = 0.; FP_MaxRotRelaxFactor = 0.; FP_PrandtlNumber = 0. @@ -596,6 +600,8 @@ SUBROUTINE BGK_quadtree_adapt(iElem) BGK_QualityFacSamp(5,iElem) = BGK_QualityFacSamp(5,iElem) + BGK_MaxRotRelaxFactor BGK_QualityFacSamp(6,iElem) = BGK_QualityFacSamp(6,iElem) + BGK_PrandtlNumber BGK_QualityFacSamp(7,iElem) = BGK_QualityFacSamp(7,iElem) + BGK_ExpectedPrandtlNumber + BGK_QualityFacSamp(8,iElem) = BGK_QualityFacSamp(8,iElem) + BGK_Viscosity + BGK_QualityFacSamp(9,iElem) = BGK_QualityFacSamp(9,iElem) + BGK_ThermalConductivity END IF IF(FPInitDone) THEN FP_QualityFacSamp(1,iElem) = FP_QualityFacSamp(1,iElem) + FP_MeanRelaxFactor diff --git a/src/particles/bgk/bgk_colloperator.f90 b/src/particles/bgk/bgk_colloperator.f90 index a5ff618e2..b431646de 100644 --- a/src/particles/bgk/bgk_colloperator.f90 +++ b/src/particles/bgk/bgk_colloperator.f90 @@ -29,7 +29,7 @@ MODULE MOD_BGK_CollOperator !----------------------------------------------------------------------------------------------------------------------------------- ! Private Part --------------------------------------------------------------------------------------------------------------------- ! Public Part ---------------------------------------------------------------------------------------------------------------------- -PUBLIC :: BGK_CollisionOperator, ARShakhov, CalcTEquiPoly, CalcTEqui +PUBLIC :: BGK_CollisionOperator, ARShakhov !=================================================================================================================================== CONTAINS @@ -56,7 +56,7 @@ SUBROUTINE BGK_CollisionOperator(iPartIndx_Node, nPart, NodeVolume, AveragingVal USE MOD_TimeDisc_Vars ,ONLY: dt USE MOD_BGK_Vars ,ONLY: SpecBGK, BGKDoVibRelaxation, BGKMovingAverage USE MOD_BGK_Vars ,ONLY: BGK_MeanRelaxFactor, BGK_MeanRelaxFactorCounter, BGK_MaxRelaxFactor, BGK_MaxRotRelaxFactor -USE MOD_BGK_Vars ,ONLY: BGK_PrandtlNumber +USE MOD_BGK_Vars ,ONLY: BGK_PrandtlNumber, BGK_Viscosity, BGK_ThermalConductivity USE MOD_part_tools ,ONLY: GetParticleWeight #ifdef CODE_ANALYZE USE MOD_Globals ,ONLY: abort,unit_stdout,myrank @@ -74,12 +74,13 @@ SUBROUTINE BGK_CollisionOperator(iPartIndx_Node, nPart, NodeVolume, AveragingVal !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES REAL :: vBulk(3), u0ij(3,3), u2, V_rel(3), dtCell -REAL :: alpha, CellTemp, dens, InnerDOF, NewEn, OldEn, Prandtl, relaxfreq, TEqui +REAL :: alpha, alphaRot(nSpecies), CellTemp, dens, InnerDOF, NewEn, OldEn, Prandtl, relaxfreq +REAL :: dynamicvis, thermalcond INTEGER, ALLOCATABLE :: iPartIndx_NodeRelax(:),iPartIndx_NodeRelaxTemp(:),iPartIndx_NodeRelaxRot(:),iPartIndx_NodeRelaxVib(:) -INTEGER :: iLoop, iPart, nRelax, iPolyatMole, nXiVibDOF -REAL, ALLOCATABLE :: Xi_vib_DOF(:), VibEnergyDOF(:,:) +INTEGER :: iLoop, iPart, nRelax, nXiVibDOF +REAL, ALLOCATABLE :: Xi_vib_DOF(:,:), VibEnergyDOF(:,:) INTEGER :: iSpec, nSpec(nSpecies), jSpec, nRotRelax, nVibRelax -REAL :: OldEnRot, NewEnRot, NewEnVib +REAL :: OldEnRot, NewEnRot(nSpecies), NewEnVib(nSpecies) REAL :: TotalMass, u2Spec(nSpecies), u2i(3), vBulkAll(3) REAL :: SpecTemp(nSpecies) #ifdef CODE_ANALYZE @@ -88,11 +89,13 @@ SUBROUTINE BGK_CollisionOperator(iPartIndx_Node, nPart, NodeVolume, AveragingVal REAL,PARAMETER :: RelMomTol=1e-6 ! Relative tolerance applied to conservation of momentum before/after reaction REAL,PARAMETER :: RelEneTol=1e-12 ! Relative tolerance applied to conservation of energy before/after reaction #endif /* CODE_ANALYZE */ -REAL :: totalWeightSpec(nSpecies), totalWeight, partWeight, CellTemptmp -REAL :: EVibSpec(nSpecies), ERotSpec(nSpecies), Xi_VibSpec(nSpecies), Xi_RotSpec(nSpecies),Xi_Vib_oldSpec(nSpecies) -REAL :: TVibSpec(nSpecies), TRotSpec(nSpecies), RotExpSpec(nSpecies), VibExpSpec(nSpecies) -REAL :: collisionfreqSpec(nSpecies),rotrelaxfreqSpec(nSpecies), vibrelaxfreqSpec(nSpecies), Xi_RotTotal -INTEGER :: nVibRelaxSpec(nSpecies), nRotRelaxSpec(nSpecies) +REAL :: totalWeightSpec(nSpecies), totalWeight, totalWeight2, partWeight, CellTemptmp, MassIC_Mixture +REAL :: EVibSpec(nSpecies), Xi_VibSpec(nSpecies), Xi_VibSpecNew(nSpecies) +REAL :: ERotSpec(nSpecies), Xi_RotSpec(nSpecies), Xi_RotTotal +REAL :: CellTempRel, TEqui +REAL :: TVibSpec(nSpecies), TRotSpec(nSpecies), VibRelaxWeightSpec(nSpecies), RotRelaxWeightSpec(nSpecies) +REAL :: collisionfreqSpec(nSpecies), rotrelaxfreqSpec(nSpecies), vibrelaxfreqSpec(nSpecies) +REAL :: betaR(nSpecies), betaV(nSpecies) !=================================================================================================================================== #ifdef CODE_ANALYZE ! Momentum and energy conservation check: summing up old values @@ -104,6 +107,7 @@ SUBROUTINE BGK_CollisionOperator(iPartIndx_Node, nPart, NodeVolume, AveragingVal Momentum_old(1:3) = Momentum_old(1:3) + PartState(4:6,iPart)*Species(iSpec)%MassIC*partWeight Energy_old = Energy_old + DOTPRODUCT(PartState(4:6,iPart))*0.5*Species(iSpec)%MassIC*partWeight IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN + ! Add internal energies (vibration, rotation) for molecules and molecular ions Energy_old = Energy_old + (PartStateIntEn(1,iPart) + PartStateIntEn(2,iPart))*partWeight END IF END DO @@ -112,9 +116,10 @@ SUBROUTINE BGK_CollisionOperator(iPartIndx_Node, nPart, NodeVolume, AveragingVal IF(nPart.LE.2) RETURN ! 1.) Moment calculation: Summing up the relative velocities and their squares -CALL CalcMoments(nPart, iPartIndx_Node, nSpec, vBulkAll, totalWeight, totalWeightSpec, TotalMass, u2, u2Spec, u0ij, & +CALL CalcMoments(nPart, iPartIndx_Node, nSpec, vBulkAll, totalWeight, totalWeight2, totalWeightSpec, TotalMass, u2, u2Spec, u0ij, & u2i, OldEn, EVibSpec, ERotSpec, CellTemp, SpecTemp, dtCell) -IF((CellTemp.LE.0).OR.(MAXVAL(nSpec(:)).EQ.1).OR.(totalWeight.LE.0.0)) RETURN + +IF((CellTemp.LE.0.0).OR.(MAXVAL(nSpec(:)).EQ.1).OR.(totalWeight.LE.0.0)) RETURN IF(UseVarTimeStep) THEN dtCell = dt * dtCell / totalWeight @@ -126,41 +131,31 @@ SUBROUTINE BGK_CollisionOperator(iPartIndx_Node, nPart, NodeVolume, AveragingVal ! totalWeight contains the weighted particle number dens = totalWeight / NodeVolume ELSE + ! MPF is the same for all species dens = totalWeight * Species(1)%MacroParticleFactor / NodeVolume END IF IF (BGKMovingAverage) THEN CALL DoAveraging(dens, u2, u0ij, u2i, CellTemp, AveragingValues) END IF -! Calculation of the rotational and vibrational degrees of freedom for molecules -nXiVibDOF=0 ! Initialize -IF (nSpecies.EQ.1) THEN - IF((SpecDSMC(1)%InterID.EQ.2).OR.(SpecDSMC(1)%InterID.EQ.20)) THEN - IF(SpecDSMC(1)%PolyatomicMol) THEN - iPolyatMole = SpecDSMC(1)%SpecToPolyArray - nXiVibDOF = PolyatomMolDSMC(iPolyatMole)%VibDOF - ALLOCATE(Xi_vib_DOF(nXiVibDOF)) - Xi_vib_DOF(:) = 0. - END IF - END IF -END IF -CALL CalcInnerDOFs(nSpec, EVibSpec, ERotSpec, totalWeightSpec, TVibSpec, TRotSpec, InnerDOF, Xi_VibSpec, Xi_Vib_oldSpec & - ,Xi_RotSpec) +CALL CalcInnerDOFs(nSpec, EVibSpec, ERotSpec, totalWeightSpec, TVibSpec, TRotSpec, InnerDOF, Xi_VibSpec, Xi_RotSpec) ! 2.) Calculation of the relaxation frequency of the distribution function towards the target distribution function -CALL CalcGasProperties(nSpec, dens, InnerDOF, totalWeightSpec, totalWeight, TotalMass, u2Spec, u0ij, u2, SpecTemp, CellTemp, & - Xi_VibSpec, Xi_RotSpec, Prandtl, relaxfreq) +CALL CalcGasProperties(nSpec, dens, InnerDOF, totalWeightSpec, totalWeight, TotalMass, u2Spec, SpecTemp, CellTemp, Xi_VibSpec, & + Xi_RotSpec, Prandtl, relaxfreq, dynamicvis, thermalcond, MassIC_Mixture) IF(DSMC%CalcQualityFactors) THEN BGK_MeanRelaxFactor = BGK_MeanRelaxFactor + relaxfreq * dtCell BGK_MeanRelaxFactorCounter = BGK_MeanRelaxFactorCounter + 1 BGK_MaxRelaxFactor = MAX(BGK_MaxRelaxFactor,relaxfreq*dtCell) BGK_PrandtlNumber = BGK_PrandtlNumber + Prandtl + BGK_Viscosity = BGK_Viscosity + dynamicvis + BGK_ThermalConductivity = BGK_ThermalConductivity + thermalcond END IF ! 3.) Treatment of molecules: determination of the rotational and vibrational relaxation frequency using the collision frequency, -! which is not the same as the relaxation frequency of distribution function, calculated above. +! which is not the same as the relaxation frequency of distribution function, calculated above IF(ANY(SpecDSMC(:)%InterID.EQ.2).OR.ANY(SpecDSMC(:)%InterID.EQ.20)) THEN collisionfreqSpec = 0.0 DO iSpec = 1, nSpecies @@ -170,79 +165,117 @@ SUBROUTINE BGK_CollisionOperator(iPartIndx_Node, nPart, NodeVolume, AveragingVal ELSE CellTemptmp = CellTemp END IF - collisionfreqSpec(iSpec) = collisionfreqSpec(iSpec) + SpecBGK(iSpec)%CollFreqPreFactor(jSpec) * totalWeightSpec(iSpec)*totalWeightSpec(jSpec) & - *Dens *CellTemptmp**(-CollInf%omega(iSpec,jSpec) +0.5) /(totalWeight*totalWeight) + ! Sum up collision frequencies of species i with itself and the other species + ! S. Chapman and T.G. Cowling, "The mathematical Theory of Non-Uniform Gases", Cambridge University Press, 1970, S. 87f + ! For SpecBGK(iSpec)%CollFreqPreFactor(jSpec) see bgk_init.f90 + ! VHS according to M. Pfeiffer, "Extending the particle ellipsoidal statistical Bhatnagar-Gross-Krook method to diatomic + ! molecules including quantized vibrational energies", Phys. Fluids 30, 116103 (2018), Eq. (18) + collisionfreqSpec(iSpec) = collisionfreqSpec(iSpec) + SpecBGK(iSpec)%CollFreqPreFactor(jSpec) * totalWeightSpec(jSpec) & + * (Dens / totalWeight) *CellTemptmp**(-CollInf%omega(iSpec,jSpec) +0.5) END DO END DO + ! Calculate relaxation frequencies of rotation and vibration with relaxation properties + ! M. Pfeiffer, "Extending the particle ellipsoidal statistical Bhatnagar-Gross-Krook method to diatomic molecules including + ! quantized vibrational energies", Phys. Fluids 30, 116103 (2018) + ! N.E. Gimelshein et. al, "Vibrational relaxation rates in the direct simulation Monte Carlo method", Phys. Fluids 14, 4452 (2018) + ! relaxfreqSpec = collisionfreqSpec / collision number Z with RelaxProb = 1/Z rotrelaxfreqSpec(:) = collisionfreqSpec(:) * DSMC%RotRelaxProb vibrelaxfreqSpec(:) = collisionfreqSpec(:) * DSMC%VibRelaxProb - RotExpSpec=0.; VibExpSpec=0. - - IF(SpecDSMC(1)%PolyatomicMol) THEN - CALL CalcTEquiPoly(nPart, CellTemp, TRotSpec(1), TVibSpec(1), nXiVibDOF, Xi_vib_DOF, Xi_Vib_oldSpec(1), RotExpSpec(1), VibExpSpec(1), & - TEqui, rotrelaxfreqSpec(1), vibrelaxfreqSpec(1), dtCell) - Xi_VibSpec(1) = SUM(Xi_vib_DOF(1:PolyatomMolDSMC(iPolyatMole)%VibDOF)) - ELSE - CALL CalcTEquiMulti(nPart, nSpec, CellTemp, TRotSpec, TVibSpec, Xi_VibSpec, Xi_Vib_oldSpec, RotExpSpec, VibExpSpec, & - TEqui, rotrelaxfreqSpec, vibrelaxfreqSpec, dtCell) - END IF + IF(DSMC%CalcQualityFactors) THEN BGK_MaxRotRelaxFactor = MAX(BGK_MaxRotRelaxFactor,MAXVAL(rotrelaxfreqSpec(:))*dtCell) END IF END IF -! 4.) Determine the number of particles undergoing a relaxation (including vibration and rotation) +! 4.) Determine the relaxation temperatures and the number of particles undergoing a relaxation (including vibration + rotation) ALLOCATE(iPartIndx_NodeRelax(nPart), iPartIndx_NodeRelaxTemp(nPart)) iPartIndx_NodeRelax = 0; iPartIndx_NodeRelaxTemp = 0 ALLOCATE(iPartIndx_NodeRelaxRot(nPart),iPartIndx_NodeRelaxVib(nPart)) iPartIndx_NodeRelaxRot = 0; iPartIndx_NodeRelaxVib = 0 -CALL DetermineRelaxPart(nPart, iPartIndx_Node, relaxfreq, dtCell, RotExpSpec, VibExpSpec, nRelax, nRotRelax, nVibRelax, & - nRotRelaxSpec, nVibRelaxSpec, iPartIndx_NodeRelax, iPartIndx_NodeRelaxTemp, iPartIndx_NodeRelaxRot, & - iPartIndx_NodeRelaxVib, vBulk, OldEnRot, OldEn) -IF ((nRelax.EQ.0).AND.(nRotRelax.EQ.0).AND.(nVibRelax.EQ.0)) RETURN +! Allocate Xi_vib_DOF +IF(BGKDoVibRelaxation) THEN + IF(DSMC%NumPolyatomMolecs.GT.0) THEN + nXiVibDOF = MAXVAL(PolyatomMolDSMC(:)%VibDOF) + ALLOCATE(Xi_vib_DOF(DSMC%NumPolyatomMolecs,nXiVibDOF)) + END IF +END IF + +CALL CalcTRelax(ERotSpec, Xi_RotSpec, Xi_VibSpec, EVibSpec, totalWeightSpec, totalWeight, totalWeight2, dtCell, CellTemp, & + TRotSpec, TVibSpec, relaxfreq, rotrelaxfreqSpec, vibrelaxfreqSpec, Xi_VibSpecNew, Xi_vib_DOF, nXiVibDOF, CellTempRel, TEqui, & + betaR, betaV) + +CALL DetermineRelaxPart(nPart, iPartIndx_Node, relaxfreq, dtCell, nRelax, nRotRelax, nVibRelax, & + RotRelaxWeightSpec, VibRelaxWeightSpec, iPartIndx_NodeRelax, iPartIndx_NodeRelaxTemp, iPartIndx_NodeRelaxRot, & + iPartIndx_NodeRelaxVib, vBulk, OldEnRot, OldEn, rotrelaxfreqSpec, vibrelaxfreqSpec, betaR, betaV) +! Allocate VibEnergyDOF IF(BGKDoVibRelaxation) THEN - IF(SpecDSMC(1)%PolyatomicMol) THEN - ALLOCATE(VibEnergyDOF(nVibRelax,PolyatomMolDSMC(iPolyatMole)%VibDOF)) - END IF + IF(DSMC%NumPolyatomMolecs.GT.0) THEN + ALLOCATE(VibEnergyDOF(nVibRelax,nXiVibDOF)) + VibEnergyDOF = 0.0 + END IF +END IF + +! Return if no particles are undergoing a relaxation +IF ((nRelax.EQ.0).AND.(nRotRelax.EQ.0).AND.(nVibRelax.EQ.0)) RETURN + +! 5.) Determine the new rotational and vibrational states of molecules undergoing a relaxation +IF(ANY(SpecDSMC(:)%InterID.EQ.2).OR.ANY(SpecDSMC(:)%InterID.EQ.20)) THEN + CALL RelaxInnerEnergy(nVibRelax, nRotRelax, iPartIndx_NodeRelaxVib, iPartIndx_NodeRelaxRot, nXiVibDOF, Xi_vib_DOF, & + Xi_VibSpecNew, Xi_RotSpec, VibEnergyDOF, TEqui, NewEnVib, NewEnRot) END IF -! 5.) Determine the new rotational and vibrational state of molecules undergoing a relaxation -CALL RelaxInnerEnergy(nPart, nVibRelax, nRotRelax, iPartIndx_NodeRelaxVib, iPartIndx_NodeRelaxRot, nXiVibDOF, Xi_vib_DOF, Xi_VibSpec, & - Xi_RotSpec , TEqui, VibEnergyDOF, NewEnVib, NewEnRot) ! 6.) Sample new particle velocities from the target distribution function, depending on the chosen model -CALL SampleFromTargetDistr(nRelax, iPartIndx_NodeRelax, Prandtl, u2, u0ij, u2i, vBulkAll, CellTemp, vBulk) +CALL SampleFromTargetDistr(nRelax, iPartIndx_NodeRelax, Prandtl, u2, u0ij, u2i, vBulkAll, CellTempRel, CellTemp, vBulk, & + MassIC_Mixture) NewEn = 0. + +! Calculation of the new bulk velocity vBulk = vBulk/TotalMass + +! Loop over all relaxing particles for calculation of the new energy DO iLoop = 1, nRelax iPart = iPartIndx_NodeRelax(iLoop) iSpec = PartSpecies(iPart) partWeight = GetParticleWeight(iPart) + ! Thermal velocity of all relaxing particles V_rel(1:3) = PartState(4:6,iPart) - vBulk(1:3) + ! Sum up kinetic energies NewEn = NewEn + (V_rel(1)**(2.) + V_rel(2)**(2.) + V_rel(3)**(2.))*0.5*Species(iSpec)%MassIC*partWeight END DO +! Loop over all non-relaxing particles for calculation of the new energy DO iLoop = 1, nPart-nRelax iPart = iPartIndx_NodeRelaxTemp(iLoop) iSpec = PartSpecies(iPart) partWeight = GetParticleWeight(iPart) + ! Thermal velocity of all non-relaxing particles V_rel(1:3) = PartState(4:6,iPart) - vBulk(1:3) + ! Sum up kinetic energies NewEn = NewEn + (V_rel(1)**(2.) + V_rel(2)**(2.) + V_rel(3)**(2.))*0.5*Species(iSpec)%MassIC*partWeight END DO ! 7.) Vibrational energy of the molecules: Ensure energy conservation by scaling the new vibrational states with the factor alpha IF(ANY(SpecDSMC(:)%InterID.EQ.2).OR.ANY(SpecDSMC(:)%InterID.EQ.20)) THEN - CALL EnergyConsVib(nPart, nVibRelax, nVibRelaxSpec, iPartIndx_NodeRelaxVib, NewEnVib, OldEn, nXiVibDOF, Xi_VibSpec, VibEnergyDOF, TEqui) + CALL EnergyConsVib(nPart, totalWeight, nVibRelax, VibRelaxWeightSpec, iPartIndx_NodeRelaxVib, NewEnVib, OldEn, nXiVibDOF, & + VibEnergyDOF, Xi_VibSpecNew, TEqui) END IF +! Remaining vibrational + translational energy + old rotational energy for translation and rotation OldEn = OldEn + OldEnRot -! 8.) Determine the new particle state and ensure energy conservation by scaling the new velocities with the factor alpha. Xi_RotTotal = 0.0 DO iSpec = 1, nSpecies - Xi_RotTotal = Xi_RotTotal + Xi_RotSpec(iSpec)*nRotRelaxSpec(iSpec) + ! Sum of relaxing rotational degrees of freedom + Xi_RotTotal = Xi_RotTotal + Xi_RotSpec(iSpec)*RotRelaxWeightSpec(iSpec) END DO -alpha = SQRT(OldEn/NewEn*(3.*(nPart-1.))/(Xi_RotTotal+3.*(nPart-1.))) + +! 8.) Determine the new particle state and ensure energy conservation by scaling the new velocities with the factor alpha +! Calculation of scaling factor alpha +alpha = SQRT(OldEn/NewEn*(3.*(totalWeight-1.))/(Xi_RotTotal+3.*(totalWeight-1.))) +! Calculation of the final particle velocities with vBulkAll (average flow velocity before relaxation), scaling factor alpha, +! the particle velocity PartState(4:6,iPart) after the relaxation but before the energy conservation and vBulk (average value of +! the latter) DO iLoop = 1, nRelax iPart = iPartIndx_NodeRelax(iLoop) PartState(4:6,iPart) = vBulkAll(1:3) + alpha*(PartState(4:6,iPart)-vBulk(1:3)) @@ -263,10 +296,20 @@ SUBROUTINE BGK_CollisionOperator(iPartIndx_Node, nPart, NodeVolume, AveragingVal END IF ! 9.) Rotation: Scale the new rotational state of the molecules to ensure energy conservation -IF ( (nRotRelax.GT.0)) alpha = OldEn/NewEnRot*(Xi_RotTotal/(Xi_RotTotal+3.*(nPart-1.))) +DO iSpec = 1, nSpecies + ! Calculate scaling factor alpha per species, see F. Hild, M. Pfeiffer, "Multi-species modeling in the particle-based ellipsoidal + ! statistical Bhatnagar-Gross-Krook method including internal degrees of freedom", subitted to Phys. Fluids, August 2023 + IF (NewEnRot(iSpec).GT.0.0) THEN + alphaRot(iSpec) = OldEn/NewEnRot(iSpec)*(Xi_RotSpec(iSpec)*RotRelaxWeightSpec(iSpec)/(Xi_RotTotal+3.*(totalWeight-1.))) + ELSE + alphaRot(iSpec) = 0.0 + END IF +END DO DO iLoop = 1, nRotRelax iPart = iPartIndx_NodeRelaxRot(iLoop) - PartStateIntEn( 2,iPart) = alpha*PartStateIntEn( 2,iPart) + iSpec = PartSpecies(iPart) + ! Scaling of rotational energy with factor alpha + PartStateIntEn( 2,iPart) = alphaRot(iSpec)*PartStateIntEn( 2,iPart) END DO ! CODE ANALYZE: Compare the old momentum and energy of the cell with the new, abort if relative difference is above the limits @@ -324,8 +367,9 @@ SUBROUTINE BGK_CollisionOperator(iPartIndx_Node, nPart, NodeVolume, AveragingVal END SUBROUTINE BGK_CollisionOperator -SUBROUTINE CalcMoments(nPart, iPartIndx_Node, nSpec, vBulkAll, totalWeight, totalWeightSpec, TotalMass, u2, u2Spec, & - u0ij, u2i, OldEn, EVibSpec, ERotSpec, CellTemp, SpecTemp, dtCell) + +SUBROUTINE CalcMoments(nPart, iPartIndx_Node, nSpec, vBulkAll, totalWeight, totalWeight2, totalWeightSpec, TotalMass, u2, u2Spec, & + u0ij, u2i, OldEn, EVibSpec, ERotSpec, CellTemp, SpecTemp, dtCell) !=================================================================================================================================== !> Moment calculation: Summing up the relative velocities and their squares !=================================================================================================================================== @@ -335,6 +379,7 @@ SUBROUTINE CalcMoments(nPart, iPartIndx_Node, nSpec, vBulkAll, totalWeight, tota USE MOD_BGK_Vars ,ONLY: BGKDoVibRelaxation, BGKCollModel USE MOD_part_tools ,ONLY: GetParticleWeight USE MOD_Globals_Vars ,ONLY: BoltzmannConst +USE MOD_Globals ,ONLY: DOTPRODUCT ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -345,14 +390,16 @@ SUBROUTINE CalcMoments(nPart, iPartIndx_Node, nSpec, vBulkAll, totalWeight, tota INTEGER, INTENT(OUT) :: nSpec(nSpecies) REAL, INTENT(OUT) :: u2Spec(nSpecies),u0ij(3,3), OldEn, EVibSpec(nSpecies), ERotSpec(nSpecies), u2i(3), u2 REAL, INTENT(OUT) :: CellTemp, SpecTemp(nSpecies), totalWeightSpec(nSpecies) -REAL, INTENT(OUT) :: vBulkAll(3), totalWeight, TotalMass, dtCell +REAL, INTENT(OUT) :: vBulkAll(3), totalWeight, totalWeight2, TotalMass, dtCell !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES INTEGER :: iLoop, iPart, iSpec, fillMa1, fillMa2 -REAL :: V_rel(1:3), vmag2, partWeight, EnerTotal, totalWeightSpec2(nSpecies), vBulkSpec(3,nSpecies) -REAL :: tempweight, tempweight2, tempmass, vBulkTemp(3), totalWeight2, totalWeight3 +REAL :: V_rel(1:3), vmag2, EnerTotal, ThermEner, totalWeightSpec2(nSpecies), vBulkSpec(3,nSpecies) +REAL :: partWeight, tempweight, tempweight2, tempmass, vBulkTemp(3), totalWeight3 +LOGICAL :: validSpec(nSpecies) !=================================================================================================================================== totalWeightSpec = 0.0; totalWeightSpec2=0.0; vBulkAll=0.0; TotalMass=0.0; vBulkSpec=0.0; nSpec=0; dtCell=0.0 +! Loop over all simulation particles to sum up particle velocities to calculate bulk velocities DO iLoop = 1, nPart iPart = iPartIndx_Node(iLoop) partWeight = GetParticleWeight(iPart) @@ -362,31 +409,36 @@ SUBROUTINE CalcMoments(nPart, iPartIndx_Node, nSpec, vBulkAll, totalWeight, tota vBulkAll(1:3) = vBulkAll(1:3) + PartState(4:6,iPart)*Species(iSpec)%MassIC*partWeight TotalMass = TotalMass + Species(iSpec)%MassIC*partWeight vBulkSpec(1:3,iSpec) = vBulkSpec(1:3,iSpec) + PartState(4:6,iPart)*partWeight - nSpec(iSpec) = nSpec(iSpec) + 1 + nSpec(iSpec) = nSpec(iSpec) + 1 ! Count number of simulation particles per species IF(UseVarTimeStep) THEN dtCell = dtCell + PartTimeStep(iPart)*partWeight END IF END DO totalWeight = SUM(totalWeightSpec) totalWeight2 = SUM(totalWeightSpec2) -IF ((MAXVAL(nSpec(:)).EQ.1).OR.(totalWeight.LE.0.0)) RETURN + +! Calculate total bulk velocity and bulk velocities per species vBulkAll(1:3) = vBulkAll(1:3) / TotalMass DO iSpec = 1, nSpecies - IF (nSpec(iSpec).GT.0) vBulkSpec(:,iSpec) = vBulkSpec(:,iSpec) /totalWeightSpec(iSpec) + IF (nSpec(iSpec).GT.0) vBulkSpec(:,iSpec) = vBulkSpec(:,iSpec) / totalWeightSpec(iSpec) END DO totalWeight3 = 0.; u2Spec=0.0; u0ij=0.0; u2i=0.0; OldEn=0.0; EVibSpec=0.0; ERotSpec=0.0 +! Loop over all simulation particles to sum up relative velocities DO iLoop = 1, nPart iPart = iPartIndx_Node(iLoop) partWeight = GetParticleWeight(iPart) iSpec = PartSpecies(iPart) + ! Calculate thermal velocity with bulk velocity of the species V_rel(1:3)=PartState(4:6,iPart)-vBulkSpec(1:3,iSpec) vmag2 = V_rel(1)**2 + V_rel(2)**2 + V_rel(3)**2 + ! Summing up thermal velocities (squared) of all particles per species u2Spec(iSpec) = u2Spec(iSpec) + vmag2*partWeight + ! Calculate thermal velocity with bulk velocity of the gas V_rel(1:3)=PartState(4:6,iPart)-vBulkAll(1:3) vmag2 = V_rel(1)**2 + V_rel(2)**2 + V_rel(3)**2 - IF (BGKCollModel.EQ.1) THEN + IF (BGKCollModel.EQ.1) THEN ! ESBGK DO fillMa1 =1, 3 DO fillMa2 =fillMa1, 3 u0ij(fillMa1, fillMa2)= u0ij(fillMa1, fillMa2) & @@ -394,34 +446,48 @@ SUBROUTINE CalcMoments(nPart, iPartIndx_Node, nSpec, vBulkAll, totalWeight, tota END DO END DO END IF - IF (BGKCollModel.EQ.2) THEN + IF (BGKCollModel.EQ.2) THEN ! Shakhov u2i(1:3) = u2i(1:3) + V_rel(1:3)*vmag2 * partWeight*Species(iSpec)%MassIC totalWeight3 = totalWeight3 + partWeight*partWeight*partWeight END IF + + ! Sum up old energy of thermal velocities and sum up internal energies --> E_T OldEn = OldEn + 0.5*Species(iSpec)%MassIC * vmag2*partWeight IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN IF(BGKDoVibRelaxation) THEN + ! EVib without zero-point energy EVibSpec(iSpec) = EVibSpec(iSpec) + (PartStateIntEn(1,iPart) - SpecDSMC(iSpec)%EZeroPoint) * partWeight END IF ERotSpec(iSpec) = ERotSpec(iSpec) + PartStateIntEn(2,iPart) * partWeight END IF END DO -u0ij = u0ij* totalWeight / (TotalMass*(totalWeight - totalWeight2/totalWeight)) -IF (BGKCollModel.EQ.2) THEN +IF (BGKCollModel.EQ.1) THEN ! ESBGK + ! Pressure tensor + u0ij = u0ij* totalWeight / (TotalMass*(totalWeight - totalWeight2/totalWeight)) +END IF +IF (BGKCollModel.EQ.2) THEN ! Shakhov + ! Heatflux u2i = u2i*totalWeight**3/(TotalMass*(totalWeight**3-3.*totalWeight*totalWeight2+2.*totalWeight3)) END IF -IF (nSpecies.GT.1) THEN +! Calculation of cell temperature and bulk velocity (squared) +IF (nSpecies.GT.1) THEN ! mixture + validSpec = .FALSE. SpecTemp = 0.0 EnerTotal = 0.0 tempweight = 0.0; tempweight2 = 0.0; tempmass = 0.0; vBulkTemp = 0.0 DO iSpec = 1, nSpecies + ! At least two particles and non-zero squared thermal velocity needed for a valid species IF ((nSpec(iSpec).GE.2).AND.(.NOT.ALMOSTZERO(u2Spec(iSpec)))) THEN + validSpec = .TRUE. + ! Calculation of the species temperature --> translational temperatures of the different species SpecTemp(iSpec) = Species(iSpec)%MassIC * u2Spec(iSpec) & /(3.0*BoltzmannConst*(totalWeightSpec(iSpec) - totalWeightSpec2(iSpec)/totalWeightSpec(iSpec))) + ! Thermal energy EnerTotal = EnerTotal + 3./2.*BoltzmannConst*SpecTemp(iSpec) * totalWeightSpec(iSpec) - vmag2 = vBulkSpec(1,iSpec)**(2.) + vBulkSpec(2,iSpec)**(2.) + vBulkSpec(3,iSpec)**(2.) + vmag2 = DOTPRODUCT(vBulkSpec(1:3,iSpec)) + ! Add kinetic energy EnerTotal = EnerTotal + totalWeightSpec(iSpec) * Species(iSpec)%MassIC / 2. * vmag2 tempweight = tempweight + totalWeightSpec(iSpec) tempweight2 = tempweight2 + totalWeightSpec2(iSpec) @@ -429,22 +495,31 @@ SUBROUTINE CalcMoments(nPart, iPartIndx_Node, nSpec, vBulkAll, totalWeight, tota vBulkTemp(1:3) = vBulkTemp(1:3) + vBulkSpec(1:3,iSpec)*totalWeightSpec(iSpec) * Species(iSpec)%MassIC END IF END DO - - vBulkTemp(1:3) = vBulkTemp(1:3) / tempmass - vmag2 = vBulkTemp(1)*vBulkTemp(1) + vBulkTemp(2)*vBulkTemp(2) + vBulkTemp(3)*vBulkTemp(3) - EnerTotal = EnerTotal - tempmass / 2. * vmag2 - CellTemp = 2. * EnerTotal / (3.*tempweight*BoltzmannConst) - u2 = 3. * CellTemp * BoltzmannConst * (tempweight - tempweight2/tempweight) / tempmass -ELSE + IF (ANY(validSpec)) THEN + vBulkTemp(1:3) = vBulkTemp(1:3) / tempmass + ! Squared bulk velocity of the mixture + vmag2 = DOTPRODUCT(vBulkTemp(1:3)) + ! EnerTotal = kinetic energy (tempmass / 2. * vmag2) + thermal energy (3. * tempweight * BoltzmannConst * CellTemp / 2) + ThermEner = EnerTotal - tempmass / 2. * vmag2 + ! Calculation of the cell temperature from the thermal energy --> translational temperature of the mixture + CellTemp = 2. * ThermEner / (3.*tempweight*BoltzmannConst) + ! Mean squared thermal velocity c^2 of a particle, calculated with the cell temperature and the density-averaged mass + u2 = 3. * CellTemp * BoltzmannConst * (tempweight - tempweight2/tempweight) / tempmass + ELSE ! only one part per species or cloned species with u2spec = 0 because PartState(4:6) = vBulkAll + u2 = OldEn / (TotalMass*(1. - totalWeight2/totalWeight**2)) * 2. ! variance-free + CellTemp = TotalMass/totalWeight * u2 / (3.0*BoltzmannConst) + END IF +ELSE ! single species gas u2 = u2Spec(1) / (totalWeight - totalWeight2/totalWeight) CellTemp = Species(1)%MassIC * u2 / (3.0*BoltzmannConst) END IF END SUBROUTINE CalcMoments + SUBROUTINE DoAveraging(dens, u2, u0ij, u2i, CellTemp, AverageValues) !=================================================================================================================================== -!> Moment calculation: Summing up the relative velocities and their squares +!> BGK moving average !=================================================================================================================================== ! MODULES USE MOD_Particle_Vars ,ONLY: Species @@ -505,18 +580,18 @@ SUBROUTINE DoAveraging(dens, u2, u0ij, u2i, CellTemp, AverageValues) dens = AverageValues(1) u2 = AverageValues(2) END IF - CellTemp = Species(1)%MassIC * u2 / (3.0*BoltzmannConst) +CellTemp = Species(1)%MassIC * u2 / (3.0*BoltzmannConst) END SUBROUTINE DoAveraging -SUBROUTINE CalcInnerDOFs(nSpec, EVibSpec, ERotSpec, totalWeightSpec, TVibSpec, TRotSpec, InnerDOF, Xi_VibSpec, Xi_Vib_oldSpec & - ,Xi_RotSpec) + +SUBROUTINE CalcInnerDOFs(nSpec, EVibSpec, ERotSpec, totalWeightSpec, TVibSpec, TRotSpec, InnerDOF, Xi_VibSpec, Xi_RotSpec) !=================================================================================================================================== !> Determine the internal degrees of freedom and the respective temperature (rotation/vibration) for diatomic/polyatomic species !=================================================================================================================================== ! MODULES USE MOD_Particle_Vars ,ONLY: nSpecies -USE MOD_DSMC_Vars ,ONLY: SpecDSMC, PolyatomMolDSMC +USE MOD_DSMC_Vars ,ONLY: SpecDSMC USE MOD_BGK_Vars ,ONLY: BGKDoVibRelaxation USE MOD_Globals_Vars ,ONLY: BoltzmannConst USE MOD_Particle_Analyze_Tools ,ONLY: CalcTVibPoly @@ -528,41 +603,34 @@ SUBROUTINE CalcInnerDOFs(nSpec, EVibSpec, ERotSpec, totalWeightSpec, TVibSpec, T REAL, INTENT(IN) :: EVibSpec(nSpecies), ERotSpec(nSpecies), totalWeightSpec(nSpecies) !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES -REAL, INTENT(OUT) :: TVibSpec(nSpecies), TRotSpec(nSpecies), InnerDOF, Xi_VibSpec(nSpecies), Xi_Vib_oldSpec(nSpecies) +REAL, INTENT(OUT) :: TVibSpec(nSpecies), TRotSpec(nSpecies), InnerDOF, Xi_VibSpec(nSpecies) REAL, INTENT(OUT) :: Xi_RotSpec(nSpecies) !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -INTEGER :: iPolyatMole, iSpec, iDOF -REAL :: exparg +INTEGER :: iSpec !=================================================================================================================================== -Xi_VibSpec=0.; InnerDOF=0.; Xi_RotSpec=0.; Xi_Vib_oldSpec=0.; TVibSpec=0.; TRotSpec=0. +Xi_VibSpec=0.; InnerDOF=0.; Xi_RotSpec=0.; TVibSpec=0.; TRotSpec=0. DO iSpec = 1, nSpecies IF (nSpec(iSpec).EQ.0) CYCLE + ! Only for molecules IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN IF(BGKDoVibRelaxation) THEN - IF(SpecDSMC(iSpec)%PolyatomicMol) THEN - iPolyatMole = SpecDSMC(iSpec)%SpecToPolyArray - TVibSpec(iSpec) = CalcTVibPoly(EVibSpec(iSpec)/totalWeightSpec(iSpec), 1) - IF (TVibSpec(iSpec).GT.0.0) THEN - DO iDOF = 1, PolyatomMolDSMC(iPolyatMole)%VibDOF - exparg = PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF)/TVibSpec(iSpec) - IF(CHECKEXP(exparg))THEN - Xi_VibSpec(iSpec) = Xi_VibSpec(iSpec) + 2.*exparg/(EXP(exparg) - 1.) - ELSE - Xi_VibSpec(iSpec) = 0. - END IF ! CHECKEXP(exparg) - END DO - END IF - ELSE - TVibSpec(iSpec)=EVibSpec(iSpec) / (totalWeightSpec(iSpec)*BoltzmannConst*SpecDSMC(iSpec)%CharaTVib) - IF (TVibSpec(iSpec).GT.0.0) THEN - TVibSpec(iSpec)= SpecDSMC(iSpec)%CharaTVib/LOG(1. + 1./(TVibSpec(iSpec))) - Xi_VibSpec(iSpec) = 2.* EVibSpec(iSpec) / (totalWeightSpec(iSpec)*BoltzmannConst*TVibSpec(iSpec)) - END IF + IF(SpecDSMC(iSpec)%PolyatomicMol) THEN ! polyatomic + ! Calculation of the vibrational temperature (zero-point search) for polyatomic molecules + TVibSpec(iSpec) = CalcTVibPoly(EVibSpec(iSpec)/totalWeightSpec(iSpec) + SpecDSMC(iSpec)%EZeroPoint, iSpec) + ELSE ! diatomic + ! Calculation of vibrational temperature and DOFs from Pfeiffer, Physics of Fluids 30, 116103 (2018), "Extending the + ! particle ellipsoidal statistical Bhatnagar-Gross-Krook method to diatomic molecules including quantized vibrational + ! energies" + ! TVibSpec = vibrational energy without zero-point energy + TVibSpec(iSpec) = EVibSpec(iSpec) / (totalWeightSpec(iSpec)*BoltzmannConst*SpecDSMC(iSpec)%CharaTVib) + IF (TVibSpec(iSpec).GT.0.0) TVibSpec(iSpec) = SpecDSMC(iSpec)%CharaTVib/LOG(1. + 1./(TVibSpec(iSpec))) END IF - Xi_Vib_oldSpec(iSpec) = Xi_VibSpec(iSpec) + IF (TVibSpec(iSpec).GT.0.0) Xi_VibSpec(iSpec) = 2.* EVibSpec(iSpec) / (totalWeightSpec(iSpec)*BoltzmannConst*TVibSpec(iSpec)) END IF Xi_RotSpec(iSpec) = SpecDSMC(iSpec)%Xi_Rot + ! Calculation of rotational temperature from Pfeiffer, Physics of Fluids 30, 116103 (2018), "Extending the particle ellipsoidal + ! statistical Bhatnagar-Gross-Krook method to diatomic molecules including quantized vibrational energies" TRotSpec(iSpec) = 2.*ERotSpec(iSpec)/(Xi_RotSpec(iSpec)*totalWeightSpec(iSpec)*BoltzmannConst) END IF InnerDOF = InnerDOF + Xi_RotSpec(iSpec) + Xi_VibSpec(iSpec) @@ -570,8 +638,9 @@ SUBROUTINE CalcInnerDOFs(nSpec, EVibSpec, ERotSpec, totalWeightSpec, TVibSpec, T END SUBROUTINE CalcInnerDOFs -SUBROUTINE CalcGasProperties(nSpec, dens, InnerDOF, totalWeightSpec, totalWeight, TotalMass, u2Spec, u0ij, u2, SpecTemp, CellTemp, & - Xi_VibSpec, Xi_RotSpec, Prandtl, relaxfreq) + +SUBROUTINE CalcGasProperties(nSpec, dens, InnerDOF, totalWeightSpec, totalWeight, TotalMass, u2Spec, SpecTemp, CellTemp, & + Xi_VibSpec, Xi_RotSpec, Prandtl, relaxfreq, dynamicvis, thermalcond, MassIC_Mixture) !=================================================================================================================================== !> Calculate the reference dynamic viscosity, Prandtl number and the resulting relaxation frequency of the distribution function !=================================================================================================================================== @@ -586,38 +655,46 @@ SUBROUTINE CalcGasProperties(nSpec, dens, InnerDOF, totalWeightSpec, totalWeight ! INPUT VARIABLES INTEGER, INTENT(IN) :: nSpec(nSpecies) REAL, INTENT(IN) :: totalWeightSpec(nSpecies), totalWeight, TotalMass, u2Spec(nSpecies), SpecTemp(nSpecies), CellTemp -REAL, INTENT(IN) :: u0ij(3,3), u2, Xi_VibSpec(nSpecies), Xi_RotSpec(nSpecies), dens, InnerDOF +REAL, INTENT(IN) :: Xi_VibSpec(nSpecies), Xi_RotSpec(nSpecies), dens, InnerDOF !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES -REAL, INTENT(OUT) :: Prandtl, relaxfreq +REAL, INTENT(OUT) :: Prandtl, relaxfreq, dynamicvis, thermalcond, MassIC_Mixture !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -INTEGER :: iSpec, jSpec, INFO -REAL :: MolarFraction(1:nSpecies), MassFraction(1:nSpecies), MassIC_Mixture +INTEGER :: iSpec, jSpec +REAL :: MolarFraction(1:nSpecies), DOFFraction(1:nSpecies), MassFraction(1:nSpecies) REAL :: PrandtlCorrection, dynamicvisSpec(nSpecies), thermalcondSpec(nSpecies), Phi(nSpecies) -REAL :: dynamicvis, thermalcond, C_P, nu, A(3,3), W(3), Theta, CellTempSpec(nSpecies+1), Work(100) +REAL :: TotalDOFWeight, C_P, CellTempSpec(nSpecies+1) !=================================================================================================================================== -IF (nSpecies.GT.1) THEN +MassIC_Mixture = TotalMass / totalWeight +thermalcond=0. +IF (nSpecies.GT.1) THEN ! gas mixture MolarFraction(1:nSpecies) = totalWeightSpec(1:nSpecies) / totalWeight - MassIC_Mixture = TotalMass / totalWeight MassFraction(1:nSpecies) = MolarFraction(1:nSpecies) * Species(1:nSpecies)%MassIC / MassIC_Mixture + DOFFraction(1:nSpecies) = totalWeightSpec(1:nSpecies) * (5.+Xi_RotSpec(1:nSpecies)+Xi_VibSpec(1:nSpecies)) + TotalDOFWeight = SUM(DOFFraction) PrandtlCorrection = 0. C_P = 0.0 DO iSpec = 1, nSpecies IF (nSpec(iSpec).EQ.0) CYCLE - PrandtlCorrection = PrandtlCorrection + MolarFraction(iSpec)*MassIC_Mixture/Species(iSpec)%MassIC - IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN - C_P = C_P + ((5. + (Xi_VibSpec(iSpec)+Xi_RotSpec(iSpec)))/2.) * BoltzmannConst / Species(iSpec)%MassIC * MassFraction(iSpec) - ELSE - C_P = C_P + (5./2.) * BoltzmannConst / Species(iSpec)%MassIC * MassFraction(iSpec) - END IF + ! Correction of Pr for calculation of relaxation frequency, see alpha - F. Hild, M. Pfeiffer, "Multi-species modeling in the + ! particle-based ellipsoidal statistical Bhatnagar-Gross-Krook method including internal degrees of freedom", subitted to Phys. + ! Fluids, August 2023 + PrandtlCorrection = PrandtlCorrection + DOFFraction(iSpec)*MassIC_Mixture/Species(iSpec)%MassIC/TotalDOFWeight + C_P = C_P + ((5. + (Xi_VibSpec(iSpec)+Xi_RotSpec(iSpec)))/2.) * BoltzmannConst / Species(iSpec)%MassIC * MassFraction(iSpec) END DO SELECT CASE(BGKMixtureModel) + ! Both cases are described in Pfeiffer et. al., Physics of Fluids 33, 036106 (2021), + ! "Multi-species modeling in the particle-based ellipsoidal statistical Bhatnagar-Gross-Krook method for monatomic gas species" + ! Extension to poyatomic mixtures according to F. Hild, M. Pfeiffer, "Multi-species modeling in the particle-based ellipsoidal + ! statistical Bhatnagar-Gross-Krook method including internal degrees of freedom", subitted to Phys. Fluids, August 2023 + CASE (1) ! Wilke's mixing rules DO iSpec = 1, nSpecies ! Dynamic viscosity per species + ! Omega = OmegaVHS + 0.5 IF ((nSpec(iSpec).GE.2).AND.(.NOT.ALMOSTZERO(u2Spec(iSpec)))) THEN ! Species temperature: Sufficient number of particles per species are available dynamicvisSpec(iSpec) = 30.*SQRT(Species(iSpec)%MassIC* BoltzmannConst*CollInf%Tref(iSpec,iSpec)/Pi) & @@ -630,14 +707,17 @@ SUBROUTINE CalcGasProperties(nSpec, dens, InnerDOF, totalWeightSpec, totalWeight *CollInf%Tref(iSpec,iSpec)**(CollInf%omega(iSpec,iSpec) + 0.5)*CellTemp**(-CollInf%omega(iSpec,iSpec) - 0.5)) END IF ! Thermal conductivity per species (Eucken's formula with a correction by Hirschfelder for the internal degrees of freedom) - IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN + IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN ! inner DOF + ! Istomin et. al., "Eucken correction in high-temperature gases with electronic excitation", J. Chem. Phys. 140, + ! 184311 (2014) thermalcondspec(iSpec) = 0.25 * (15. + 2. * (Xi_VibSpec(iSpec)+Xi_RotSpec(iSpec)) * 1.328) & * dynamicvisSpec(iSpec) * BoltzmannConst / Species(iSpec)%MassIC - ELSE + ELSE ! atoms thermalcondspec(iSpec) = 0.25 * 15. * dynamicvisSpec(iSpec) * BoltzmannConst / Species(iSpec)%MassIC END IF END DO Phi= 0.0 + ! Calculation of factor phi, depending on mass ratios and ratios of dynamic viscosities DO iSpec = 1, nSpecies DO jSpec = 1, nSpecies Phi(iSpec) = Phi(iSpec) & @@ -649,11 +729,13 @@ SUBROUTINE CalcGasProperties(nSpec, dens, InnerDOF, totalWeightSpec, totalWeight END DO dynamicvis = 0.0 thermalcond = 0.0 + ! Sum up dynamic viscosities and thermal conductivities of species DO iSpec = 1, nSpecies IF (nSpec(iSpec).EQ.0) CYCLE dynamicvis = dynamicvis + REAL(totalWeightSpec(iSpec)) * dynamicvisSpec(iSpec) / Phi(iSpec) thermalcond = thermalcond + REAL(totalWeightSpec(iSpec)) * thermalcondspec(iSpec) / Phi(iSpec) END DO + CASE(2) ! Collision integrals (VHS) DO iSpec = 1, nSpecies IF ((nSpec(iSpec).LT.2).OR.ALMOSTZERO(u2Spec(iSpec))) THEN @@ -663,27 +745,29 @@ SUBROUTINE CalcGasProperties(nSpec, dens, InnerDOF, totalWeightSpec, totalWeight END IF END DO CellTempSpec(nSpecies+1) = CellTemp - CALL CalcViscosityThermalCondColIntVHS(CellTempSpec(1:nSpecies+1), MolarFraction(1:nSpecies),dens, dynamicvis, thermalcond) + CALL CalcViscosityThermalCondColIntVHS(CellTempSpec(1:nSpecies+1), MolarFraction(1:nSpecies),dens, Xi_RotSpec, Xi_VibSpec, & + dynamicvis, thermalcond) END SELECT + ! Calculation of Prandtl number Prandtl = C_P*dynamicvis/thermalcond*PrandtlCorrection + IF(DSMC%CalcQualityFactors) BGK_ExpectedPrandtlNumber = BGK_ExpectedPrandtlNumber + Prandtl - A = u0ij - CALL DSYEV('N','U',3,A,3,W,Work,100,INFO) - Theta = u2 / 3. - nu = 1.-1./Prandtl - nu= MAX(nu,-Theta/(W(3)-Theta)) - Prandtl = 1./(1.-nu) + ! Calculation of relaxation frequency relaxfreq = Prandtl*dens*BoltzmannConst*CellTemp/dynamicvis -ELSE + +ELSE ! single species gas + ! Calculation of reference dynamic viscosity dynamicvis = 30.*SQRT(Species(1)%MassIC* BoltzmannConst*CollInf%Tref(1,1)/Pi) & / (4.*(4.- 2.*CollInf%omega(1,1)) * (6. - 2.*CollInf%omega(1,1))* CollInf%dref(1,1)**2.) - Prandtl =2.*(InnerDOF + 5.)/(2.*InnerDOF + 15.) - IF (BGKCollModel.EQ.1) THEN + ! Calculation of Prandtl number: Pr = cp*mu/K with inner DOF, atoms: Pr = 2/3 + Prandtl = 2.*(InnerDOF + 5.)/(2.*InnerDOF + 15.) + ! Calculation of relaxation frequency using the exponential ansatz of the viscosity mu + IF (BGKCollModel.EQ.1) THEN ! ESBGK: relaxfreq nu = Pr*n*kB*T/mu relaxfreq = Prandtl*dens*BoltzmannConst*CollInf%Tref(1,1)**(CollInf%omega(1,1) + 0.5) & /dynamicvis*CellTemp**(-CollInf%omega(1,1) +0.5) - ELSE + ELSE ! relaxfreq nu = n*kB*T/mu relaxfreq = dens*BoltzmannConst*CollInf%Tref(1,1)**(CollInf%omega(1,1) + 0.5) & /dynamicvis*CellTemp**(-CollInf%omega(1,1) +0.5) END IF @@ -691,9 +775,252 @@ SUBROUTINE CalcGasProperties(nSpec, dens, InnerDOF, totalWeightSpec, totalWeight END SUBROUTINE CalcGasProperties -SUBROUTINE DetermineRelaxPart(nPart, iPartIndx_Node, relaxfreq, dtCell, RotExpSpec, VibExpSpec, nRelax, nRotRelax, nVibRelax, & - nRotRelaxSpec, nVibRelaxSpec, iPartIndx_NodeRelax, iPartIndx_NodeRelaxTemp, iPartIndx_NodeRelaxRot, & - iPartIndx_NodeRelaxVib, vBulk, OldEnRot, OldEn) + +SUBROUTINE CalcTRelax(ERotSpec, Xi_RotSpec, Xi_VibSpec, EVibSpec, totalWeightSpec, totalWeight, totalWeight2, dtCell, CellTemp, & + TRotSpec, TVibSpec, relaxfreq, rotrelaxfreqSpec, vibrelaxfreqSpec, Xi_VibSpecNew, Xi_vib_DOF, nXiVibDOF, CellTempRel, TEqui, & + betaR, betaV) +!=================================================================================================================================== +!> Calculate the relaxation energies and temperatures +!=================================================================================================================================== +! MODULES +USE MOD_Particle_Vars ,ONLY: nSpecies +USE MOD_DSMC_Vars ,ONLY: PolyatomMolDSMC, SpecDSMC, DSMC +USE MOD_BGK_Vars ,ONLY: BGKDoVibRelaxation +USE MOD_Globals_Vars ,ONLY: BoltzmannConst +USE MOD_Globals ,ONLY: abort +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER, INTENT(IN) :: nXiVibDOF +REAL, INTENT(IN) :: TRotSpec(nSpecies), ERotSpec(nSpecies), Xi_RotSpec(nSpecies) +REAL, INTENT(IN) :: TVibSpec(nSpecies), EVibSpec(nSpecies), Xi_VibSpec(nSpecies) +REAL, INTENT(IN) :: totalWeightSpec(nSpecies), totalWeight, totalWeight2, CellTemp, dtCell +REAL, INTENT(IN) :: relaxfreq, rotrelaxfreqSpec(nSpecies), vibrelaxfreqSpec(nSpecies) +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +REAL, INTENT(OUT) :: Xi_vib_DOF(DSMC%NumPolyatomMolecs,nXiVibDOF), Xi_VibSpecNew(nSpecies), CellTempRel, TEqui +REAL, INTENT(OUT) :: betaR(nSpecies), betaV(nSpecies) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: iSpec, iDOF, iPolyatMole, i, j +REAL :: RotFracSpec(nSpecies), VibFracSpec(nSpecies) +REAL :: ERotSpecMean(nSpecies), EVibSpecMean(nSpecies), ETransRelMean +REAL :: ERotTtransSpecMean(nSpecies), EVibTtransSpecMean(nSpecies) +REAL :: TEqui_Old, TEqui_Old2, TEquiNum, TEquiDenom, exparg +REAL :: eps_prec=1.0E-0 +!=================================================================================================================================== +! According to J. Mathiaud et. al., "An ES-BGK model for diatomic gases with correct relaxation rates for internal energies", +! European Journal of Mechanics - B/Fluids, 96, pp. 65-77, 2022 +! For implentation, see F. Hild, M. Pfeiffer, "Multi-species modeling in the particle-based ellipsoidal statistical Bhatnagar-Gross- +! Krook method including internal degrees of freedom", subitted to Phys. Fluids, August 2023 + +RotFracSpec=0.0; VibFracSpec=0.0; Xi_vib_DOF=0.0; Xi_VibSpecNew=0.0; betaR=1.0; betaV=1.0 +ERotSpecMean=0.0; ERotTtransSpecMean=0.0; EVibSpecMean=0.0; EVibTtransSpecMean=0.0; ETransRelMean=0.0; CellTempRel=0.0 + +DO iSpec = 1, nSpecies + IF(totalWeightSpec(iSpec).GT.0.) THEN + IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN ! molecules + ! Mean rotational energy per particle of a species + ERotSpecMean(iSpec) = ERotSpec(iSpec)/totalWeightSpec(iSpec) + ! Mean rotational energy per particle of a species for the mixture translational temperature, ERot(Ttrans) + ERotTtransSpecMean(iSpec) = CellTemp * Xi_RotSpec(iSpec) * BoltzmannConst / 2. + ! Calculate number of rotational relaxing molecules + RotFracSpec(iSpec) = totalWeightSpec(iSpec)*(rotrelaxfreqSpec(iSpec)/relaxfreq)*(1.-EXP(-relaxfreq*dtCell)) + + IF(BGKDoVibRelaxation) THEN + ! Mean vibrational energy per particle of a species + EVibSpecMean(iSpec) = EVibSpec(iSpec)/totalWeightSpec(iSpec) + IF(SpecDSMC(iSpec)%PolyatomicMol) THEN ! polyatomic + iPolyatMole = SpecDSMC(iSpec)%SpecToPolyArray + ! Loop over all vibrational DOF + DO iDOF = 1, PolyatomMolDSMC(iPolyatMole)%VibDOF + ! Mean vibrational energy per particle of a species for the mixture translational temperature, EVib(Ttrans) + EVibTtransSpecMean(iSpec) = EVibTtransSpecMean(iSpec) + BoltzmannConst*PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF) & + / (EXP(PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF)/CellTemp) - 1.) + END DO + ELSE ! diatomic + ! Mean vibrational energy per particle of a species for the mixture translational temperature, EVib(Ttrans) + EVibTtransSpecMean(iSpec) = BoltzmannConst * SpecDSMC(iSpec)%CharaTVib / (EXP(SpecDSMC(iSpec)%CharaTVib/CellTemp) - 1.) + END IF + ! Calculate number of vibrational relaxing molecules + VibFracSpec(iSpec) = totalWeightSpec(iSpec)*(vibrelaxfreqSpec(iSpec)/relaxfreq)*(1.-EXP(-relaxfreq*dtCell)) + END IF + + ! Mean translational energy per particle to satisfy the Landau-Teller equation + ETransRelMean = ETransRelMean + (3./2. * BoltzmannConst * CellTemp - (rotrelaxfreqSpec(iSpec)/relaxfreq) * & + (ERotTtransSpecMean(iSpec)-ERotSpecMean(iSpec))) * totalWeightSpec(iSpec)/totalWeight + IF (BGKDoVibRelaxation) THEN + ETransRelMean = ETransRelMean - (vibrelaxfreqSpec(iSpec)/relaxfreq)*(EVibTtransSpecMean(iSpec)-EVibSpecMean(iSpec)) * & + totalWeightSpec(iSpec)/totalWeight + END IF + ELSE ! atomic + ! Mean translational energy per particle to satisfy the Landau-Teller equation + ETransRelMean = ETransRelMean + 3./2. * BoltzmannConst * CellTemp * totalWeightSpec(iSpec)/totalWeight + END IF + END IF +END DO + +! Calculation of the cell temperature with ETransRelMean to satisfy the Landau-Teller equation +IF (ETransRelMean.GT.0.0) THEN + CellTempRel = 2. * ETransRelMean / (3. * BoltzmannConst) +ELSE + CellTempRel = CellTemp +END IF + +! Calculation of equilibrium temperature for relaxation and energy conservation +TEqui_Old = 0.0 +TEquiNum = 3.*(totalWeight - totalWeight2/totalWeight)*CellTemp +TEquiDenom = 3.*(totalWeight - totalWeight2/totalWeight) +! Sum up over all species +DO iSpec = 1, nSpecies + IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN + TEquiNum = TEquiNum + Xi_RotSpec(iSpec)*RotFracSpec(iSpec)*TRotSpec(iSpec) + TEquiDenom = TEquiDenom + Xi_RotSpec(iSpec)*RotFracSpec(iSpec) + IF(BGKDoVibRelaxation) THEN + TEquiNum = TEquiNum + Xi_VibSpec(iSpec)*VibFracSpec(iSpec)*TVibSpec(iSpec) + TEquiDenom = TEquiDenom + Xi_VibSpec(iSpec)*VibFracSpec(iSpec) + END IF + END IF +END DO +TEqui = TEquiNum/TEquiDenom + +i=0 +! Solving of equation system until accuracy eps_prec is reached +outerLoop: DO WHILE ( ABS( TEqui - TEqui_Old ) .GT. eps_prec ) + i = i + 1 + DO iSpec = 1, nSpecies + IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN + ! if difference small: equilibrium, no beta + IF (ABS(TRotSpec(iSpec)-TEqui).GT.1E-3) THEN + betaR(iSpec) = (TRotSpec(iSpec)-CellTemp)/(TRotSpec(iSpec)-TEqui) + IF (betaR(iSpec).LT.0.0) THEN + betaR(iSpec) = 1. + END IF + ! new calculation of number of rotational relaxing molecules with betaR + RotFracSpec(iSpec) = totalWeightSpec(iSpec)*(rotrelaxfreqSpec(iSpec)/relaxfreq)*(1.-EXP(-relaxfreq*dtCell))*betaR(iSpec) + END IF + IF(BGKDoVibRelaxation) THEN + ! if difference small: equilibrium, no beta + IF (ABS(TVibSpec(iSpec)-TEqui).GT.1E-3) THEN + betaV(iSpec) = (TVibSpec(iSpec)-CellTemp)/(TVibSpec(iSpec)-TEqui) + IF (betaV(iSpec).LT.0.0) THEN + betaV(iSpec) = 1. + END IF + ! new calculation of number of vibrational relaxing molecules + VibFracSpec(iSpec) = totalWeightSpec(iSpec)*(vibrelaxfreqSpec(iSpec)/relaxfreq)*(1.-EXP(-relaxfreq*dtCell))*betaV(iSpec) + END IF + + ! new calculation of the vibrational degrees of freedom per species + IF(SpecDSMC(iSpec)%PolyatomicMol) THEN + iPolyatMole = SpecDSMC(iSpec)%SpecToPolyArray + ! Loop over all vibrational degrees of freedom to calculate them using TEqui + DO iDOF = 1, PolyatomMolDSMC(iPolyatMole)%VibDOF + exparg = PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF)/TEqui + ! Check if the exponent is within the range of machine precision for calculation of vibrational degrees of freedom + IF(CHECKEXP(exparg)) THEN + IF(exparg.gt.0.) THEN ! positive overflow: exp -> inf + Xi_vib_DOF(iSpec,iDOF) = 2.*exparg/(EXP(exparg)-1.) + ELSE ! negative overflow: exp -> 0 + Xi_vib_DOF(iSpec,iDOF) = 2.*exparg/(-1.) + END IF ! exparg.gt.0. + ELSE + Xi_vib_DOF(iSpec,iDOF) = 0.0 + END IF ! CHECKEXP(exparg) + END DO + Xi_VibSpecNew(iSpec) = SUM(Xi_vib_DOF(iSpec,1:PolyatomMolDSMC(iPolyatMole)%VibDOF)) + ELSE ! diatomic + exparg = SpecDSMC(iSpec)%CharaTVib/TEqui + ! Check if the exponent is within the range of machine precision for calculation of vibrational degrees of freedom + IF(CHECKEXP(exparg)) THEN + Xi_VibSpecNew(iSpec) = 2.*SpecDSMC(iSpec)%CharaTVib/TEqui/(EXP(exparg)-1.) + ELSE + Xi_VibSpecNew(iSpec) = 0.0 + END IF ! CHECKEXP(exparg) + END IF + END IF + END IF + END DO + TEqui_Old = TEqui + TEqui_Old2 = TEqui + ! new calculation of equilibrium temperature with new RotFracSpec, new VibFracSpec, new VibDOF(TEqui) in denominator + TEquiNum = 3.*(totalWeight - totalWeight2/totalWeight)*CellTemp + TEquiDenom = 3.*(totalWeight - totalWeight2/totalWeight) + ! Sum up over all species + DO iSpec = 1, nSpecies + IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN + TEquiNum = TEquiNum + Xi_RotSpec(iSpec)*RotFracSpec(iSpec)*TRotSpec(iSpec) + TEquiDenom = TEquiDenom + Xi_RotSpec(iSpec)*RotFracSpec(iSpec) + IF(BGKDoVibRelaxation) THEN + TEquiNum = TEquiNum + Xi_VibSpec(iSpec)*VibFracSpec(iSpec)*TVibSpec(iSpec) + TEquiDenom = TEquiDenom + Xi_VibSpecNew(iSpec)*VibFracSpec(iSpec) + END IF + END IF + END DO + TEqui = TEquiNum/TEquiDenom + IF(BGKDoVibRelaxation) THEN + j=0 + ! accuracy eps_prec not reached yet + innerLoop: DO WHILE ( ABS( TEqui - TEqui_Old2 ) .GT. eps_prec ) + j=j+1 + ! mean value of old and new equilibrium temperature + TEqui = (TEqui + TEqui_Old2) * 0.5 + DO iSpec = 1, nSpecies + IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN + ! new calculation of the vibrational degrees of freedom per species + IF(SpecDSMC(iSpec)%PolyatomicMol) THEN + iPolyatMole = SpecDSMC(iSpec)%SpecToPolyArray + ! Loop over all vibrational degrees of freedom to calculate them using TEqui + DO iDOF = 1, PolyatomMolDSMC(iPolyatMole)%VibDOF + exparg = PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF)/TEqui + ! Check if the exponent is within the range of machine precision for calculation of vibrational degrees of freedom + IF(CHECKEXP(exparg)) THEN + IF(exparg.gt.0.) THEN ! positive overflow: exp -> inf + Xi_vib_DOF(iSpec,iDOF) = 2.*exparg/(EXP(exparg)-1.) + ELSE ! negative overflow: exp -> 0 + Xi_vib_DOF(iSpec,iDOF) = 2.*exparg/(-1.) + END IF ! exparg.gt.0. + ELSE + Xi_vib_DOF(iSpec,iDOF) = 0.0 + END IF ! CHECKEXP(exparg) + END DO + Xi_VibSpecNew(iSpec) = SUM(Xi_vib_DOF(iSpec,1:PolyatomMolDSMC(iPolyatMole)%VibDOF)) + ELSE ! diatomic + exparg = SpecDSMC(iSpec)%CharaTVib/TEqui + ! Check if the exponent is within the range of machine precision for calculation of vibrational degrees of freedom + IF(CHECKEXP(exparg)) THEN + Xi_VibSpecNew(iSpec) = 2.*SpecDSMC(iSpec)%CharaTVib/TEqui/(EXP(exparg)-1.) + ELSE + Xi_VibSpecNew(iSpec) = 0.0 + END IF ! CHECKEXP(exparg) + END IF + END IF + END DO + TEqui_Old2 = TEqui + ! new calculation of equilibrium temperature with new RotFracSpec, new VibFracSpec, new VibDOF(TEqui) in denominator + TEquiNum = 3.*(totalWeight - totalWeight2/totalWeight)*CellTemp + TEquiDenom = 3.*(totalWeight - totalWeight2/totalWeight) + ! Sum up over all species + DO iSpec = 1, nSpecies + IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN + TEquiNum = TEquiNum + Xi_RotSpec(iSpec)*RotFracSpec(iSpec)*TRotSpec(iSpec) + & + Xi_VibSpec(iSpec)*VibFracSpec(iSpec)*TVibSpec(iSpec) + TEquiDenom = TEquiDenom + Xi_RotSpec(iSpec)*RotFracSpec(iSpec) + Xi_VibSpecNew(iSpec)*VibFracSpec(iSpec) + END IF + END DO + TEqui = TEquiNum/TEquiDenom + IF (j.EQ.30) EXIT innerLoop + END DO innerLoop + END IF + IF (i.EQ.30) EXIT outerLoop +END DO outerLoop + +END SUBROUTINE CalcTRelax + + +SUBROUTINE DetermineRelaxPart(nPart, iPartIndx_Node, relaxfreq, dtCell, nRelax, nRotRelax, nVibRelax, & + RotRelaxWeightSpec, VibRelaxWeightSpec, iPartIndx_NodeRelax, iPartIndx_NodeRelaxTemp, iPartIndx_NodeRelaxRot, & + iPartIndx_NodeRelaxVib, vBulk, OldEnRot, OldEn, rotrelaxfreqSpec, vibrelaxfreqSpec, betaR, betaV) !=================================================================================================================================== !> Determine the number of particles undergoing a relaxation (including vibration and rotation) !=================================================================================================================================== @@ -707,52 +1034,71 @@ SUBROUTINE DetermineRelaxPart(nPart, iPartIndx_Node, relaxfreq, dtCell, RotExpSp !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT VARIABLES INTEGER, INTENT(IN) :: nPart, iPartIndx_Node(nPart) -REAL, INTENT(IN) :: relaxfreq, dtCell, RotExpSpec(nSpecies), VibExpSpec(nSpecies) +REAL, INTENT(IN) :: relaxfreq, dtCell, rotrelaxfreqSpec(nSpecies), vibrelaxfreqSpec(nSpecies) +REAL, INTENT(IN) :: betaR(nSpecies), betaV(nSpecies) !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES -INTEGER, INTENT(OUT) :: nRelax, iPartIndx_NodeRelax(nPart), iPartIndx_NodeRelaxTemp(nPart) -INTEGER, INTENT(OUT) :: iPartIndx_NodeRelaxRot(nPart), iPartIndx_NodeRelaxVib(nPart) -INTEGER, INTENT(OUT) :: nRotRelax, nVibRelax, nRotRelaxSpec(nSpecies), nVibRelaxSpec(nSpecies) -REAL, INTENT(OUT) :: vBulk(3), OldEnRot +INTEGER, INTENT(OUT) :: iPartIndx_NodeRelax(:), iPartIndx_NodeRelaxTemp(:) +INTEGER, INTENT(OUT) :: iPartIndx_NodeRelaxRot(:), iPartIndx_NodeRelaxVib(:) +INTEGER, INTENT(OUT) :: nRelax, nRotRelax, nVibRelax +REAL, INTENT(OUT) :: vBulk(3), OldEnRot, RotRelaxWeightSpec(nSpecies), VibRelaxWeightSpec(nSpecies) !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT-OUTPUT VARIABLES REAL, INTENT(INOUT) :: OldEn !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -INTEGER :: iPart, nNotRelax, iSpec, iLoop -REAL :: ProbAddPartTrans, iRan, partWeight +INTEGER :: iPart, iSpec, iLoop, nNotRelax +REAL :: ProbAddPartTrans, iRan, partWeight, ProbAddPartRot(nSpecies), ProbAddPartVib(nSpecies) !=================================================================================================================================== -nVibRelaxSpec =0; nRotRelaxSpec =0; nRelax=0; nNotRelax=0; vBulk=0.0; nRotRelax=0; nVibRelax=0; OldEnRot=0.0 +VibRelaxWeightSpec=0.0; RotRelaxWeightSpec=0.0; nRelax=0; nNotRelax=0; vBulk=0.0; nRotRelax=0; nVibRelax=0; OldEnRot=0.0 + +! Calculate probability of relaxation of a particle towards the target distribution function ProbAddPartTrans = 1.-EXP(-relaxfreq*dtCell) +! Calculate probabilities of relaxation of a particle in the rotation and vibration +! See F. Hild, M. Pfeiffer, "Multi-species modeling in the particle-based ellipsoidal statistical Bhatnagar-Gross-Krook method +! including internal degrees of freedom", subitted to Phys. Fluids, August 2023 +ProbAddPartRot(:) = ProbAddPartTrans * rotrelaxfreqSpec(:)/relaxfreq*betaR(:) +ProbAddPartVib(:) = ProbAddPartTrans * vibrelaxfreqSpec(:)/relaxfreq*betaV(:) + +! Loop over all simulation particles DO iLoop = 1, nPart iPart = iPartIndx_Node(iLoop) iSpec = PartSpecies(iPart) partWeight = GetParticleWeight(iPart) CALL RANDOM_NUMBER(iRan) + ! Count particles that are undergoing a relaxation IF (ProbAddPartTrans.GT.iRan) THEN nRelax = nRelax + 1 iPartIndx_NodeRelax(nRelax) = iPart + ! Count particles that are not undergoing a relaxation ELSE nNotRelax = nNotRelax + 1 iPartIndx_NodeRelaxTemp(nNotRelax) = iPart + ! Sum up velocities of non-relaxing particles for bulk velocity vBulk(1:3) = vBulk(1:3) + PartState(4:6,iPart)*Species(iSpec)%MassIC*partWeight END IF + + ! For molecules: relaxation of inner DOF IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN - !Rotation + ! Rotation CALL RANDOM_NUMBER(iRan) - IF ((1.-RotExpSpec(iSpec)).GT.iRan) THEN + ! Count particles that are undergoing a relaxation, in total and per species + IF (ProbAddPartRot(iSpec).GT.iRan) THEN nRotRelax = nRotRelax + 1 - nRotRelaxSpec(iSpec) = nRotRelaxSpec(iSpec) + 1 + RotRelaxWeightSpec(iSpec) = RotRelaxWeightSpec(iSpec) + partWeight iPartIndx_NodeRelaxRot(nRotRelax) = iPart + ! Sum up total rotational energy OldEnRot = OldEnRot + PartStateIntEn(2,iPart) * partWeight END IF ! Vibration IF(BGKDoVibRelaxation) THEN CALL RANDOM_NUMBER(iRan) - IF ((1.-VibExpSpec(iSpec)).GT.iRan) THEN + ! Count particles that are undergoing a relaxation, in total and per species + IF (ProbAddPartVib(iSpec).GT.iRan) THEN nVibRelax = nVibRelax + 1 - nVibRelaxSpec(iSpec) = nVibRelaxSpec(iSpec) + 1 + VibRelaxWeightSpec(iSpec) = VibRelaxWeightSpec(iSpec) + partWeight iPartIndx_NodeRelaxVib(nVibRelax) = iPart + ! Sum up total vibrational energy of all relaxing particles, considering zero-point energy, and add to translational energy OldEn = OldEn + (PartStateIntEn(1,iPartIndx_NodeRelaxVib(nVibRelax)) - SpecDSMC(iSpec)%EZeroPoint) * partWeight END IF END IF @@ -761,14 +1107,15 @@ SUBROUTINE DetermineRelaxPart(nPart, iPartIndx_Node, relaxfreq, dtCell, RotExpSp END SUBROUTINE DetermineRelaxPart -SUBROUTINE RelaxInnerEnergy(nPart, nVibRelax, nRotRelax, iPartIndx_NodeRelaxVib, iPartIndx_NodeRelaxRot, nXiVibDOF, Xi_vib_DOF, Xi_VibSpec, & - Xi_RotSpec , TEqui, VibEnergyDOF, NewEnVib, NewEnRot) + +SUBROUTINE RelaxInnerEnergy(nVibRelax, nRotRelax, iPartIndx_NodeRelaxVib, iPartIndx_NodeRelaxRot, nXiVibDOF, Xi_vib_DOF, & + Xi_VibSpec, Xi_RotSpec, VibEnergyDOF, TEqui, NewEnVib, NewEnRot) !=================================================================================================================================== !> Determine the new rotational and vibrational energy of relaxing particles !=================================================================================================================================== ! MODULES USE MOD_Particle_Vars ,ONLY: PartSpecies, nSpecies -USE MOD_DSMC_Vars ,ONLY: SpecDSMC, PartStateIntEn, PolyatomMolDSMC +USE MOD_DSMC_Vars ,ONLY: SpecDSMC, PartStateIntEn, PolyatomMolDSMC, DSMC USE MOD_BGK_Vars ,ONLY: BGKDoVibRelaxation USE MOD_part_tools ,ONLY: GetParticleWeight USE MOD_Globals_Vars ,ONLY: BoltzmannConst @@ -776,10 +1123,11 @@ SUBROUTINE RelaxInnerEnergy(nPart, nVibRelax, nRotRelax, iPartIndx_NodeRelaxVib, IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT VARIABLES -INTEGER, INTENT(IN) :: nPart,nXiVibDOF -INTEGER, INTENT(IN) :: nVibRelax, nRotRelax, iPartIndx_NodeRelaxVib(nPart), iPartIndx_NodeRelaxRot(nPart) -REAL, INTENT(IN) :: Xi_vib_DOF(nXiVibDOF), TEqui, Xi_VibSpec(nSpecies), Xi_RotSpec(nSpecies) -REAL, INTENT(INOUT) :: NewEnVib, NewEnRot +INTEGER, INTENT(IN) :: nXiVibDOF +INTEGER, INTENT(IN) :: nVibRelax, nRotRelax, iPartIndx_NodeRelaxVib(nVibRelax), iPartIndx_NodeRelaxRot(nRotRelax) +REAL, INTENT(IN) :: Xi_vib_DOF(DSMC%NumPolyatomMolecs,nXiVibDOF), Xi_VibSpec(nSpecies), Xi_RotSpec(nSpecies) +REAL, INTENT(IN) :: TEqui +REAL, INTENT(INOUT) :: NewEnVib(nSpecies), NewEnRot(nSpecies) !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES REAL, INTENT(OUT) :: VibEnergyDOF(nVibRelax,nXiVibDOF) @@ -788,41 +1136,53 @@ SUBROUTINE RelaxInnerEnergy(nPart, nVibRelax, nRotRelax, iPartIndx_NodeRelaxVib, INTEGER :: iLoop, iPart, iDOF, iPolyatMole, iSpec REAL :: partWeight, iRan !=================================================================================================================================== -! VIB Relaxation NewEnVib = 0.0; NewEnRot=0.0 IF(BGKDoVibRelaxation) THEN + ! Loop over all particles undergoing a relaxation in the vibration DO iLoop = 1, nVibRelax iPart = iPartIndx_NodeRelaxVib(iLoop) iSpec = PartSpecies(iPart) partWeight = GetParticleWeight(iPart) + ! polyatomic, more than one vibrational DOF IF(SpecDSMC(iSpec)%PolyatomicMol) THEN - iPolyatMole = SpecDSMC(iSpec)%SpecToPolyArray - PartStateIntEn(1,iPart) = 0.0 - DO iDOF = 1, PolyatomMolDSMC(iPolyatMole)%VibDOF - CALL RANDOM_NUMBER(iRan) - VibEnergyDOF(iLoop,iDOF) = - LOG(iRan)*Xi_vib_DOF(iDOF)/2.*TEqui*BoltzmannConst - PartStateIntEn(1,iPart) = PartStateIntEn(1,iPart)+VibEnergyDOF(iLoop,iDOF) - END DO + iPolyatMole = SpecDSMC(iSpec)%SpecToPolyArray + PartStateIntEn(1,iPart) = 0.0 + ! Sum up the new vibrational energy over all DOFs, see M. Pfeiffer et. al., "Extension of Particle-based BGK Models to + ! Polyatomic Species in Hypersonic Flow around a Flat-faced Cylinder", AIP Conference Proceedings 2132, 100001 (2019) + DO iDOF = 1, PolyatomMolDSMC(iPolyatMole)%VibDOF + CALL RANDOM_NUMBER(iRan) + VibEnergyDOF(iLoop,iDOF) = - LOG(iRan)*Xi_vib_DOF(iPolyatMole,iDOF)/2.*TEqui*BoltzmannConst + PartStateIntEn(1,iPart) = PartStateIntEn(1,iPart)+VibEnergyDOF(iLoop,iDOF) + END DO + ! ELSE: diatomic, only one vibrational DOF, calculate new vibrational energy according to M. Pfeiffer, "Extending the particle + ! ellipsoidal statistical Bhatnagar-Gross-Krook method to diatomic molecules including quantized vibrational energies", + ! Phys. Fluids 30, 116103 (2018) ELSE CALL RANDOM_NUMBER(iRan) PartStateIntEn( 1,iPart) = -LOG(iRan)*Xi_VibSpec(iSpec)/2.*TEqui*BoltzmannConst END IF - NewEnVib = NewEnVib + PartStateIntEn(1,iPart) * partWeight + ! Sum up new vibrational energy per species + NewEnVib(iSpec) = NewEnVib(iSpec) + PartStateIntEn(1,iPart) * partWeight END DO END IF -! ROT Relaxation +! Loop over all particles undergoing a relaxation in the rotation DO iLoop = 1, nRotRelax iPart = iPartIndx_NodeRelaxRot(iLoop) iSpec = PartSpecies(iPart) partWeight = GetParticleWeight(iPart) CALL RANDOM_NUMBER(iRan) + ! Calculate new rotational energy according to M. Pfeiffer et. al., "Extension of Particle-based BGK Models to Polyatomic Species + ! in Hypersonic Flow around a Flat-faced Cylinder", AIP Conference Proceedings 2132, 100001 (2019) PartStateIntEn( 2,iPart) = -Xi_RotSpec(iSpec) / 2. * BoltzmannConst*TEqui*LOG(iRan) - NewEnRot = NewEnRot + PartStateIntEn( 2,iPart) * partWeight + ! Sum up new rotational energy per species + NewEnRot(iSpec) = NewEnRot(iSpec) + PartStateIntEn( 2,iPart) * partWeight END DO END SUBROUTINE RelaxInnerEnergy -SUBROUTINE SampleFromTargetDistr(nRelax, iPartIndx_NodeRelax, Prandtl, u2, u0ij, u2i, vBulkAll, CellTemp, vBulk) + +SUBROUTINE SampleFromTargetDistr(nRelax, iPartIndx_NodeRelax, Prandtl, u2, u0ij, u2i, vBulkAll, CellTempRel, CellTemp, vBulk, & + MassIC_Mixture) !=================================================================================================================================== !> Sample new particle velocities from the target distribution function, depending on the chosen model !=================================================================================================================================== @@ -831,12 +1191,13 @@ SUBROUTINE SampleFromTargetDistr(nRelax, iPartIndx_NodeRelax, Prandtl, u2, u0ij, USE MOD_BGK_Vars ,ONLY: BGKCollModel, ESBGKModel USE MOD_part_tools ,ONLY: GetParticleWeight USE MOD_Globals_Vars ,ONLY: BoltzmannConst +USE MOD_Globals ,ONLY: abort ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT VARIABLES INTEGER, INTENT(IN) :: nRelax, iPartIndx_NodeRelax(:) -REAL, INTENT(IN) :: Prandtl, u2, u0ij(3,3), u2i(3), vBulkAll(3), CellTemp +REAL, INTENT(IN) :: Prandtl, u2, u0ij(3,3), u2i(3), vBulkAll(3), CellTempRel, CellTemp, MassIC_Mixture REAL, INTENT(INOUT) :: vBulk(3) !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES @@ -845,92 +1206,115 @@ SUBROUTINE SampleFromTargetDistr(nRelax, iPartIndx_NodeRelax, Prandtl, u2, u0ij, INTEGER :: iPart, fillMa1, fillMa2, INFO, iLoop, iSpec REAL :: iRanPart(3, nRelax), A(3,3), KronDelta, SMat(3,3), W(3), Work(100), tempVelo(3), partWeight !=================================================================================================================================== +! According to M. Pfeiffer, "Particle-based fluid dynamics: Comparison of different Bhatnagar-Gross-Krook models and the direct +! simulation Monte Carlo method for hypersonic flows", Phys. Fluids 30, 106106 (2018) and F. Hild, M. Pfeiffer, "Multi-species +! modeling in the particle-based ellipsoidal statistical Bhatnagar-Gross-Krook method including internal degrees of freedom", +! subitted to Phys. Fluids, August 2023 IF (nRelax.GT.0) THEN SELECT CASE(BGKCollModel) - CASE (1) ! Ellipsoidal Statistical + CASE (1) ! Ellipsoidal Statistical BGK IF (ESBGKModel.EQ.1) THEN - !! Approximated Solution - DO fillMa1 =1, 3 - DO fillMa2 =fillMa1, 3 + ! Approximated solution + DO fillMa1 = 1, 3 + DO fillMa2 = fillMa1, 3 IF (fillMa1.EQ.fillMa2) THEN KronDelta = 1.0 ELSE KronDelta = 0.0 END IF - SMat(fillMa1, fillMa2)= KronDelta - (1.-Prandtl)/(2.*Prandtl) & + ! Fill symmetric transformation matrix SMat with anisotopic matrix A = SS + SMat(fillMa1, fillMa2) = KronDelta - (1.-Prandtl)/(2.*Prandtl) & *(3./u2*u0ij(fillMa1, fillMa2)-KronDelta) END DO END DO SMat(2,1)=SMat(1,2) SMat(3,1)=SMat(1,3) SMat(3,2)=SMat(2,3) + ! Generate random normals for the sampling of new velocities of all relaxing particles CALL BGK_BuildTransGaussNums(nRelax, iRanPart) ELSE - !! Exact Solution - DO fillMa1 =1, 3 - DO fillMa2 =fillMa1, 3 + DO fillMa1 = 1, 3 + DO fillMa2 = fillMa1, 3 IF (fillMa1.EQ.fillMa2) THEN KronDelta = 1.0 ELSE KronDelta = 0.0 END IF - A(fillMa1, fillMa2) = KronDelta - (1.-Prandtl)/Prandtl*(3.*u0ij(fillMa1, fillMa2)/u2 - KronDelta) + ! Fill anisotopic matrix A + A(fillMa1, fillMa2) = KronDelta*CellTempRel*BoltzmannConst/MassIC_Mixture - (1.-Prandtl)/Prandtl * & + (CellTempRel/CellTemp*u0ij(fillMa1, fillMa2) - KronDelta*CellTempRel*BoltzmannConst/MassIC_Mixture) END DO END DO IF (ESBGKModel.EQ.2) THEN + ! Exact solution + ! Compute eigenvalues and eigenvectors of matrix A --> output: W is the array that contains the eigenvalues, A then contains + ! the orthonormal eigenvectors of anisotropic matrix A CALL DSYEV('V','U',3,A,3,W,Work,100,INFO) SMat = 0.0 - IF (W(1).LT.0.0) THEN - W(1) = 0.0 - IF (W(2).LT.0) W(2) = 0.0 - END IF - IF (W(3).LT.0) THEN - W(3) = 0.0 - DO fillMa1 =1, 3 - DO fillMa2 =fillMa1, 3 - IF (fillMa1.EQ.fillMa2) THEN - KronDelta = 1.0 - ELSE - KronDelta = 0.0 - END IF - SMat(fillMa1, fillMa2)= KronDelta - (1.-Prandtl)/(2.*Prandtl) & - *(3./u2*u0ij(fillMa1, fillMa2)-KronDelta) - END DO - END DO - SMat(2,1)=SMat(1,2) - SMat(3,1)=SMat(1,3) - SMat(3,2)=SMat(2,3) + IF (W(3).LT.0.0) THEN + ! Due to ascending order of eigenvalues, all three eigenvalues are lower than zero here + ! Fallback to Maxwell BGK + SMat(1,1) = SQRT(BoltzmannConst*CellTempRel/MassIC_Mixture) + SMat(2,2) = SQRT(BoltzmannConst*CellTempRel/MassIC_Mixture) + SMat(3,3) = SQRT(BoltzmannConst*CellTempRel/MassIC_Mixture) ELSE + ! At least W(3) is not negative + ! Set negative eigenvalues to zero to get positive semidefinite matrix + IF (W(1).LT.0.0) THEN + W(1) = 0.0 + IF (W(2).LT.0.0) W(2) = 0.0 + END IF + ! SMat with square roots of the eigenvalues as diagonal elements SMat(1,1) = SQRT(W(1)) SMat(2,2) = SQRT(W(2)) SMat(3,3) = SQRT(W(3)) + ! Diagonalisation of anisotropic matrix, SMat is square root of anisotropic matrix SMat = MATMUL(A, SMat) SMat = MATMUL(SMat, TRANSPOSE(A)) END IF + ! Generate random normals for the sampling of new velocities of all relaxing particles CALL BGK_BuildTransGaussNums(nRelax, iRanPart) ELSE IF (ESBGKModel.EQ.3) THEN + ! Metropolis-Hastings A(2,1)=A(1,2) A(3,1)=A(1,3) A(3,2)=A(2,3) - CALL MetropolisES(nRelax, iRanPart, A) + CALL MetropolisES(nRelax, iRanPart, A*MassIC_Mixture, CellTempRel) END IF END IF - CASE (2) ! Shakov -! CALL MetropolisShakhov(nRelax, iRanPart, u2/3., u2i, Prandtl) + + CASE (2) ! Shakov BGK + ! Acceptance-rejection method CALL ARShakhov(nRelax, iRanPart, u2/3., u2i, Prandtl) + CASE (3) ! Standard BGK (Maxwell target distribution) + ! Generate random normals for the sampling of new velocities of all relaxing particles CALL BGK_BuildTransGaussNums(nRelax, iRanPart) END SELECT + + ! Loop over all particles undergoing a relaxation towards the target distribution function DO iLoop = 1, nRelax iPart = iPartIndx_NodeRelax(iLoop) iSpec = PartSpecies(iPart) - IF ((BGKCollModel.EQ.1).AND.(ESBGKModel.NE.3)) THEN - tempVelo(1:3) = SQRT(BoltzmannConst*CellTemp/Species(iSpec)%MassIC)*iRanPart(1:3,iLoop) + ! Calculation of new velocities of all particles + IF ((BGKCollModel.EQ.1).AND.(ESBGKModel.EQ.1)) THEN + ! Transformation of normalized thermal velocity vector tempVelo (sampled from a Maxwellian distribution) to a thermal velocity + ! vector sampled from the ESBGK target distribution function (anisotropic Gaussian distribution) + tempVelo(1:3) = SQRT(BoltzmannConst*CellTempRel/Species(iSpec)%MassIC)*iRanPart(1:3,iLoop) PartState(4:6,iPart) = vBulkAll(1:3) + MATMUL(SMat,tempVelo) + ELSE IF ((BGKCollModel.EQ.1).AND.(ESBGKModel.EQ.2)) THEN + tempVelo(1:3) = SQRT(MassIC_Mixture/Species(iSpec)%MassIC)*iRanPart(1:3,iLoop) + PartState(4:6,iPart) = vBulkAll(1:3) + MATMUL(SMat,tempVelo) + ELSE IF ((BGKCollModel.EQ.1).AND.(ESBGKModel.EQ.3)) THEN + ! New thermal velocity (in x,y,z) of particle with mass scaling multiplied by normal distributed random vector + PartState(4:6,iPart) = vBulkAll(1:3) + SQRT(1./Species(iSpec)%MassIC)*iRanPart(1:3,iLoop) ELSE - PartState(4:6,iPart) = vBulkAll(1:3) + SQRT(BoltzmannConst*CellTemp/Species(iSpec)%MassIC)*iRanPart(1:3,iLoop) + ! New thermal velocity (in x,y,z) of particle is sqrt(k_B*T/m) multiplied by normal distributed random vector + PartState(4:6,iPart) = vBulkAll(1:3) + SQRT(BoltzmannConst*CellTempRel/Species(iSpec)%MassIC)*iRanPart(1:3,iLoop) END IF partWeight = GetParticleWeight(iPart) + ! Sum up new velocities of relaxing particles for bulk velocity, velocities of non-relaxing particles already calculated in + ! subroutine DetermineRelaxPart vBulk(1:3) = vBulk(1:3) + PartState(4:6,iPart)*Species(iSpec)%MassIC*partWeight END DO END IF ! nRelax.GT.0 @@ -938,7 +1322,8 @@ SUBROUTINE SampleFromTargetDistr(nRelax, iPartIndx_NodeRelax, Prandtl, u2, u0ij, END SUBROUTINE SampleFromTargetDistr -SUBROUTINE EnergyConsVib(nPart, nVibRelax, nVibRelaxSpec, iPartIndx_NodeRelaxVib, NewEnVib, OldEn, nXiVibDOF, Xi_VibSpec, VibEnergyDOF, TEqui) +SUBROUTINE EnergyConsVib(nPart, totalWeight, nVibRelax, VibRelaxWeightSpec, iPartIndx_NodeRelaxVib, NewEnVib, OldEn, nXiVibDOF, & + VibEnergyDOF, Xi_VibSpec, TEqui) !=================================================================================================================================== !> Routine to ensure energy conservation when including vibrational degrees of freedom (continuous and quantized) !=================================================================================================================================== @@ -952,93 +1337,132 @@ SUBROUTINE EnergyConsVib(nPart, nVibRelax, nVibRelaxSpec, iPartIndx_NodeRelaxVib IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT VARIABLES -INTEGER, INTENT(IN) :: nPart,nXiVibDOF -INTEGER, INTENT(IN) :: nVibRelax, iPartIndx_NodeRelaxVib(nPart), nVibRelaxSpec(nSpecies) -REAL, INTENT(IN) :: NewEnVib, VibEnergyDOF(nVibRelax,nXiVibDOF), Xi_VibSpec(nSpecies), TEqui +INTEGER, INTENT(IN) :: nPart, nXiVibDOF +INTEGER, INTENT(IN) :: nVibRelax, iPartIndx_NodeRelaxVib(nPart) +REAL, INTENT(IN) :: VibRelaxWeightSpec(nSpecies), Xi_VibSpec(nSpecies), totalWeight +REAL, INTENT(IN) :: NewEnVib(nSpecies), VibEnergyDOF(nVibRelax,nXiVibDOF), TEqui!, EVibTtransSpecMean(nSpecies) REAL, INTENT(INOUT) :: OldEn !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES INTEGER :: iPart, iLoop, iDOF, iSpec, iQuant, iQuaMax, iPolyatMole -REAL :: alpha, partWeight, betaV, iRan, MaxColQua, Xi_VibTotal +REAL :: Xi_VibTotal, alpha(nSpecies), partWeight, betaV, iRan, MaxColQua !=================================================================================================================================== +! According to F. Hild, M. Pfeiffer, "Multi-species modeling in the particle-based ellipsoidal statistical Bhatnagar-Gross-Krook +! method including internal degrees of freedom", subitted to Phys. Fluids, August 2023 IF(BGKDoVibRelaxation) THEN - IF ((NewEnVib.GT.0.0).AND.(nVibRelax.GT.0)) THEN + ! Vibrational energy is positive for at least one species + there are vibrational relaxations + IF (ANY(NewEnVib.GT.0.0).AND.(nVibRelax.GT.0)) THEN + Xi_VibTotal = 0.0 + DO iSpec = 1, nSpecies + ! Sum of relaxing vibrational degrees of freedom + Xi_VibTotal = Xi_VibTotal + Xi_VibSpec(iSpec)*VibRelaxWeightSpec(iSpec) + END DO + ! Calculate scaling factor alpha per species + ! EVibTtransSpecMean(iSpec)*VibRelaxWeightSpec(iSpec) is energy that should be in vibration + DO iSpec = 1, nSpecies + IF (NewEnVib(iSpec).GT.0.0) THEN + alpha(iSpec) = OldEn/NewEnVib(iSpec)*(Xi_VibSpec(iSpec)*VibRelaxWeightSpec(iSpec)/(3.*(totalWeight-1.)+Xi_VibTotal)) + ELSE + alpha(iSpec) = 0. + END IF + END DO + ! Quantized vibrational energy IF (BGKUseQuantVibEn) THEN - alpha = OldEn/NewEnVib*(Xi_VibSpec(1)*nVibRelax/(3.*(nPart-1.)+Xi_VibSpec(1)*nVibRelax)) DO iLoop = 1, nVibRelax iPart = iPartIndx_NodeRelaxVib(iLoop) partWeight = GetParticleWeight(iPart) iSpec = PartSpecies(iPart) + ! Polyatomic molecules IF(SpecDSMC(iSpec)%PolyatomicMol) THEN PartStateIntEn(1,iPart) = 0.0 iPolyatMole = SpecDSMC(iSpec)%SpecToPolyArray + ! Loop over all vibrational DOF DO iDOF = 1, PolyatomMolDSMC(iPolyatMole)%VibDOF - betaV = alpha*VibEnergyDOF(iLoop,iDOF)/(PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF)*BoltzmannConst) + ! Energy per vibrational mode alpha*VibEnergyDOF is reformulated to a quantum number iQuant + betaV = alpha(iSpec)*VibEnergyDOF(iLoop,iDOF)/(PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF)*BoltzmannConst) CALL RANDOM_NUMBER(iRan) iQuant = INT(betaV+iRan) + ! Check maximum vibrational quantum number IF(iQuant.GT.PolyatomMolDSMC(iPolyatMole)%MaxVibQuantDOF(iDOF)) iQuant=PolyatomMolDSMC(iPolyatMole)%MaxVibQuantDOF(iDOF) + ! Remaining energy negative, new quantum number needs to be calculated IF ((OldEn - iQuant*PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF)*BoltzmannConst*partWeight).LT.0.0) THEN + ! Maximum quantum number MaxColQua = OldEn/(BoltzmannConst*PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF)*partWeight) + ! OldEn < k_B*CharaTVibDOF --> iQuant < 1 IF (INT(MaxColQua).EQ.0) THEN iQuant = 0 ELSE CALL RANDOM_NUMBER(iRan) + ! Calculation of new iQuant iQuant = INT(-LOG(iRan)*TEqui/PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF)) + ! Determine maximum quantum number iQuaMax = MIN(INT(MaxColQua)+1, PolyatomMolDSMC(iPolyatMole)%MaxVibQuantDOF(iDOF)) + ! Calculation of new iQuant as long as iQuant > maximum quantum number DO WHILE (iQuant.GE.iQuaMax) CALL RANDOM_NUMBER(iRan) iQuant = INT(-LOG(iRan)*TEqui/PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF)) END DO END IF END IF + ! Sum up the vibrational energy over all vibrational DOF PartStateIntEn( 1,iPart) = PartStateIntEn( 1,iPart) & + iQuant*PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF)*BoltzmannConst VibQuantsPar(iPart)%Quants(iDOF) = iQuant + ! Remaining OldEn for remaining particles OldEn = OldEn - iQuant*PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF)*BoltzmannConst*partWeight END DO - PartStateIntEn( 1,iPart) = PartStateIntEn( 1,iPart) & - + SpecDSMC(iSpec)%EZeroPoint + ! Add zero-point energy + PartStateIntEn( 1,iPart) = PartStateIntEn( 1,iPart) + SpecDSMC(iSpec)%EZeroPoint ELSE ! Diatomic molecules - betaV = alpha*PartStateIntEn( 1,iPart)/(SpecDSMC(iSpec)%CharaTVib*BoltzmannConst) + ! Vibrational energy is reformulated to a quantum number iQuant + betaV = alpha(iSpec)*PartStateIntEn( 1,iPart)/(SpecDSMC(iSpec)%CharaTVib*BoltzmannConst) CALL RANDOM_NUMBER(iRan) iQuant = INT(betaV+iRan) + ! Check maximum vibrational quantum number IF (iQuant.GT.SpecDSMC(iSpec)%MaxVibQuant) iQuant = SpecDSMC(iSpec)%MaxVibQuant PartStateIntEn( 1,iPart) = (iQuant + DSMC%GammaQuant)*SpecDSMC(iSpec)%CharaTVib*BoltzmannConst + ! Remaining energy negative, new quantum number needs to be calculated IF ((OldEn - (PartStateIntEn( 1,iPart) - SpecDSMC(iSpec)%EZeroPoint)*partWeight).LT.0.0) THEN + ! Maximum quantum number MaxColQua = OldEn/(BoltzmannConst*SpecDSMC(iSpec)%CharaTVib*partWeight) + ! OldEn < k_B*CharaTVib --> iQuant < 1 IF (INT(MaxColQua).EQ.0) THEN iQuant = 0 ELSE CALL RANDOM_NUMBER(iRan) + ! Calculation of new iQuant iQuant = INT(-LOG(iRan)*TEqui/SpecDSMC(iSpec)%CharaTVib) + ! Determine maximum quantum number iQuaMax = MIN(INT(MaxColQua)+1, SpecDSMC(iSpec)%MaxVibQuant) + ! Calculation of new iQuant as long as iQuant > maximum quantum number DO WHILE (iQuant.GE.iQuaMax) CALL RANDOM_NUMBER(iRan) iQuant = INT(-LOG(iRan)*TEqui/SpecDSMC(iSpec)%CharaTVib) END DO END IF + ! Calculate vibrational energy including zero-point energy PartStateIntEn( 1,iPart) = (iQuant + DSMC%GammaQuant)*SpecDSMC(iSpec)%CharaTVib*BoltzmannConst END IF + ! Remaining OldEn for remaining particles OldEn = OldEn - (PartStateIntEn( 1,iPart) - SpecDSMC(iSpec)%EZeroPoint)*partWeight - END IF ! SpecDSMC(1)%PolyatomicMol + END IF END DO ELSE ! Continuous treatment of vibrational energy - Xi_VibTotal = 0.0 - DO iSpec = 1, nSpecies - Xi_VibTotal = Xi_VibTotal + Xi_VibSpec(iSpec)*nVibRelaxSpec(iSpec) - END DO - alpha = OldEn/NewEnVib*(Xi_VibTotal/(3.*(nPart-1.)+Xi_VibTotal)) DO iLoop = 1, nVibRelax iPart = iPartIndx_NodeRelaxVib(iLoop) iSpec = PartSpecies(iPart) partWeight = GetParticleWeight(iPart) - PartStateIntEn( 1,iPart) = alpha*PartStateIntEn( 1,iPart) + SpecDSMC(iSpec)%EZeroPoint + ! Scaling of vibrational energy with factor alpha + zero-point energy + PartStateIntEn( 1,iPart) = alpha(iSpec)*PartStateIntEn( 1,iPart) + SpecDSMC(iSpec)%EZeroPoint + ! Remaining OldEn for remaining particles OldEn = OldEn - (PartStateIntEn( 1,iPart) - SpecDSMC(iSpec)%EZeroPoint)*partWeight END DO END IF ! BGKUseQuantVibEn - ELSE IF (nVibRelax.GT.0) THEN ! Relaxation towards the vibrational ground-state (new state is simply the zero-point energy) + ! NewEnVib = 0 for all species, relaxation towards the vibrational ground-state (new state is simply the zero-point energy) + ELSE IF (nVibRelax.GT.0) THEN + ! Set zero-point energy as vibrational energy for all particles with vibrational relaxation DO iLoop = 1, nVibRelax iPart = iPartIndx_NodeRelaxVib(iLoop) iSpec = PartSpecies(iPart) @@ -1049,204 +1473,81 @@ SUBROUTINE EnergyConsVib(nPart, nVibRelax, nVibRelaxSpec, iPartIndx_NodeRelaxVib END SUBROUTINE EnergyConsVib -#ifdef WIP -SUBROUTINE ARGrads13(nPart, iRanPart, Vtherm, HeatVec, PressTens) -!=================================================================================================================================== -!> description -!=================================================================================================================================== -! MODULES -USE Ziggurat -! IMPLICIT VARIABLE HANDLING -IMPLICIT NONE -!----------------------------------------------------------------------------------------------------------------------------------- -! INPUT VARIABLES -INTEGER, INTENT(IN) :: nPart -REAL, INTENT(IN) :: HeatVec(3), Vtherm, PressTens(3,3) -!----------------------------------------------------------------------------------------------------------------------------------- -! OUTPUT VARIABLES -REAL, INTENT(OUT) :: iRanPart(:,:) -!----------------------------------------------------------------------------------------------------------------------------------- -! LOCAL VARIABLES -REAL :: Vheat, V2, iRan, OldProb, Envelope, Envelope2, cMat, KronDelta -INTEGER :: iPart, fillMa1, fillMa2 -!=================================================================================================================================== -Envelope = MAX(ABS(HeatVec(1)),ABS(HeatVec(2)),ABS(HeatVec(3)))/Vtherm**(3./2.) -Envelope2 = MAX(ABS(PressTens(1,2)),ABS(PressTens(1,3)),ABS(PressTens(2,3)))/Vtherm -Envelope = 1.+3.*MAX(Envelope, Envelope2) - -DO iPart = 1, nPart - iRanPart(1,iPart) = rnor() - iRanPart(2,iPart) = rnor() - iRanPart(3,iPart) = rnor() - cMat = 0.0 - DO fillMa1 =1, 3 - DO fillMa2 =1, 3 - IF (fillMa1.EQ.fillMa2) THEN - KronDelta = 1.0 - ELSE - KronDelta = 0.0 - END IF - cMat = cMat + iRanPart(fillMa1,iPart)*iRanPart(fillMa2,iPart)*(PressTens(fillMa1,fillMa2)-KronDelta*Vtherm) - END DO - END DO -! cMat=cMat + iRanPart(1,iPart)*iRanPart(2,iPart)*PressTens(1,2) -! cMat=cMat + iRanPart(1,iPart)*iRanPart(3,iPart)*PressTens(1,3) -! cMat=cMat + iRanPart(2,iPart)*iRanPart(3,iPart)*PressTens(2,3) - V2 = iRanPart(1,iPart)*iRanPart(1,iPart) + iRanPart(2,iPart)*iRanPart(2,iPart) + iRanPart(3,iPart)*iRanPart(3,iPart) - Vheat = iRanPart(1,iPart)*HeatVec(1) + iRanPart(2,iPart)*HeatVec(2) + iRanPart(3,iPart)*HeatVec(3) - OldProb = (1. + cMat/(2.*Vtherm) + VHeat/(Vtherm**(3./2.))*(V2/5.-1.)) - CALL RANDOM_NUMBER(iRan) - DO WHILE (Envelope*iRan.GT.OldProb) - iRanPart(1,iPart) = rnor() - iRanPart(2,iPart) = rnor() - iRanPart(3,iPart) = rnor() - cMat = 0.0 - DO fillMa1 =1, 3 - DO fillMa2 =1, 3 - IF (fillMa1.EQ.fillMa2) THEN - KronDelta = 1.0 - ELSE - KronDelta = 0.0 - END IF - cMat = cMat + iRanPart(fillMa1,iPart)*iRanPart(fillMa2,iPart)*(PressTens(fillMa1,fillMa2)-KronDelta*Vtherm) - END DO - END DO -! cMat=cMat + iRanPart(1,iPart)*iRanPart(2,iPart)*PressTens(1,2) -! cMat=cMat + iRanPart(1,iPart)*iRanPart(3,iPart)*PressTens(1,3) -! cMat=cMat + iRanPart(2,iPart)*iRanPart(3,iPart)*PressTens(2,3) - V2 = iRanPart(1,iPart)*iRanPart(1,iPart) + iRanPart(2,iPart)*iRanPart(2,iPart) + iRanPart(3,iPart)*iRanPart(3,iPart) - Vheat = iRanPart(1,iPart)*HeatVec(1) + iRanPart(2,iPart)*HeatVec(2) + iRanPart(3,iPart)*HeatVec(3) - OldProb = (1. + cMat/(2.*Vtherm) + VHeat/(Vtherm**(3./2.))*(V2/5.-1.)) - CALL RANDOM_NUMBER(iRan) - END DO -END DO - -END SUBROUTINE ARGrads13 -SUBROUTINE ARChapEnsk(nPart, iRanPart, Vtherm, HeatVec, PressTens) +SUBROUTINE MetropolisES(nPart, iRanPart, A, CellTempRel) !=================================================================================================================================== -!> description +!> Sampling from ESBGK target distribution function by using a Metropolis-Hastings method !=================================================================================================================================== ! MODULES USE Ziggurat +USE MOD_Basis ,ONLY: INV33 +USE MOD_Globals_Vars ,ONLY: BoltzmannConst ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT VARIABLES INTEGER, INTENT(IN) :: nPart -REAL, INTENT(IN) :: HeatVec(3), Vtherm, PressTens(3,3) -!----------------------------------------------------------------------------------------------------------------------------------- -! OUTPUT VARIABLES -REAL, INTENT(OUT) :: iRanPart(:,:) -!----------------------------------------------------------------------------------------------------------------------------------- -! LOCAL VARIABLES -REAL :: Vheat, V2, iRan, OldProb, Envelope, Envelope2, cMat, cPress -INTEGER :: iPart -!=================================================================================================================================== -Envelope = MAX(ABS(HeatVec(1)),ABS(HeatVec(2)),ABS(HeatVec(3)))/Vtherm**(3./2.) -Envelope2 = MAX(ABS(PressTens(1,2)),ABS(PressTens(1,3)),ABS(PressTens(2,3)))/Vtherm -Envelope = 1.+4.*MAX(Envelope, Envelope2) - -DO iPart = 1, nPart - iRanPart(1,iPart) = rnor() - iRanPart(2,iPart) = rnor() - iRanPart(3,iPart) = rnor() - cMat = 0.0 - cPress = 0.0 - cMat=cMat + iRanPart(1,iPart)*iRanPart(2,iPart)*PressTens(1,2) - cMat=cMat + iRanPart(1,iPart)*iRanPart(3,iPart)*PressTens(1,3) - cMat=cMat + iRanPart(2,iPart)*iRanPart(3,iPart)*PressTens(2,3) - cPress=cPress + (PressTens(1,1)-Vtherm)*(iRanPart(1,iPart)*iRanPart(1,iPart)-iRanPart(3,iPart)*iRanPart(3,iPart)) - cPress=cPress + (PressTens(2,2)-Vtherm)*(iRanPart(2,iPart)*iRanPart(2,iPart)-iRanPart(3,iPart)*iRanPart(3,iPart)) - V2 = iRanPart(1,iPart)*iRanPart(1,iPart) + iRanPart(2,iPart)*iRanPart(2,iPart) + iRanPart(3,iPart)*iRanPart(3,iPart) - Vheat = iRanPart(1,iPart)*HeatVec(1) + iRanPart(2,iPart)*HeatVec(2) + iRanPart(3,iPart)*HeatVec(3) - OldProb = (1. + cMat/Vtherm + cPress/(2.*Vtherm) + VHeat/(2.*Vtherm**(3./2.))*(V2/5.-1.)) - CALL RANDOM_NUMBER(iRan) - DO WHILE (Envelope*iRan.GT.OldProb) - iRanPart(1,iPart) = rnor() - iRanPart(2,iPart) = rnor() - iRanPart(3,iPart) = rnor() - cMat = 0.0 - cPress = 0.0 - cMat=cMat + iRanPart(1,iPart)*iRanPart(2,iPart)*PressTens(1,2) - cMat=cMat + iRanPart(1,iPart)*iRanPart(3,iPart)*PressTens(1,3) - cMat=cMat + iRanPart(2,iPart)*iRanPart(3,iPart)*PressTens(2,3) - cPress=cPress + (PressTens(1,1)-Vtherm)*(iRanPart(1,iPart)*iRanPart(1,iPart)-iRanPart(3,iPart)*iRanPart(3,iPart)) - cPress=cPress + (PressTens(2,2)-Vtherm)*(iRanPart(2,iPart)*iRanPart(2,iPart)-iRanPart(3,iPart)*iRanPart(3,iPart)) - V2 = iRanPart(1,iPart)*iRanPart(1,iPart) + iRanPart(2,iPart)*iRanPart(2,iPart) + iRanPart(3,iPart)*iRanPart(3,iPart) - Vheat = iRanPart(1,iPart)*HeatVec(1) + iRanPart(2,iPart)*HeatVec(2) + iRanPart(3,iPart)*HeatVec(3) - OldProb = (1. + cMat/Vtherm + cPress/(2.*Vtherm) + VHeat/(2.*Vtherm**(3./2.))*(V2/5.-1.)) - CALL RANDOM_NUMBER(iRan) - END DO -END DO - -END SUBROUTINE ARChapEnsk -#endif /*WIP*/ - -SUBROUTINE MetropolisES(nPart, iRanPart, A) -!=================================================================================================================================== -!> description -!=================================================================================================================================== -! MODULES -USE Ziggurat -USE MOD_Basis ,ONLY: INV33 -! IMPLICIT VARIABLE HANDLING -IMPLICIT NONE -!----------------------------------------------------------------------------------------------------------------------------------- -! INPUT VARIABLES -INTEGER, INTENT(IN) :: nPart -REAL, INTENT(IN) :: A(3,3) +REAL, INTENT(IN) :: A(3,3), CellTempRel !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES REAL, INTENT(OUT) :: iRanPart(:,:) !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -REAL :: iRanPartTemp(3), V2, iRan, NewProb, OldProb, NormProb +REAL :: iRanPartTemp(3), V2, iRan, NewProb, OldProb, NormProb, prefacor INTEGER :: iLoop, iPart, iRun LOGICAL :: Changed REAL :: AC(3), AInvers(3,3), detA !=================================================================================================================================== -iRanPart(1,1) = rnor() -iRanPart(2,1) = rnor() -iRanPart(3,1) = rnor() -CALL INV33(A,AInvers, detA) +! Generate normal distributed random vector as start vector for the thermal velocity +prefacor = SQRT(BoltzmannConst*CellTempRel) +iRanPart(1,1) = rnor()*prefacor +iRanPart(2,1) = rnor()*prefacor +iRanPart(3,1) = rnor()*prefacor +! Inverse matrix of A +CALL INV33(A, AInvers, detA) AC(1:3) = MATMUL(AInvers, iRanPart(1:3,1)) V2 = iRanPart(1,1)*AC(1) + iRanPart(2,1)*AC(2) + iRanPart(3,1)*AC(3) OldProb = EXP(-0.5*V2) -!Burn in -DO iLoop = 1, 35 !50 - iRanPartTemp(1) = rnor() - iRanPartTemp(2) = rnor() - iRanPartTemp(3) = rnor() +! Burn-in phase, 35 initial steps +DO iLoop = 1, 35 + ! Generate normal distributed random vector for the thermal velocity + iRanPartTemp(1) = rnor()*prefacor + iRanPartTemp(2) = rnor()*prefacor + iRanPartTemp(3) = rnor()*prefacor AC(1:3) = MATMUL(AInvers, iRanPartTemp(1:3)) V2 = iRanPartTemp(1)*AC(1) + iRanPartTemp(2)*AC(2) + iRanPartTemp(3)*AC(3) NewProb = EXP(-0.5*V2) NormProb = MIN(1.,NewProb/OldProb) CALL RANDOM_NUMBER(iRan) + ! Acceptance of new sample with probability NormProb IF (NormProb.GT.iRan) THEN iRanPart(1:3,1) = iRanPartTemp(1:3) OldProb = NewProb END IF END DO -! All the others +! Main phase, for all following particles DO iPart = 2, nPart + ! Normal distributed random vector from previous particle iRanPart(1,iPart) = iRanPart(1,iPart-1) iRanPart(2,iPart) = iRanPart(2,iPart-1) iRanPart(3,iPart) = iRanPart(3,iPart-1) iRun = 0 Changed = .FALSE. + ! For acception: velocity should be changed at least once and at least ten steps in the Markov chain should be taken DO WHILE ((iRun.LT.10).OR.(.NOT.Changed)) iRun = iRun + 1 - iRanPartTemp(1) = rnor() - iRanPartTemp(2) = rnor() - iRanPartTemp(3) = rnor() + ! Generate normal distributed random vector for the thermal velocity + iRanPartTemp(1) = rnor()*prefacor + iRanPartTemp(2) = rnor()*prefacor + iRanPartTemp(3) = rnor()*prefacor AC(1:3) = MATMUL(AInvers, iRanPartTemp(1:3)) V2 = iRanPartTemp(1)*AC(1) + iRanPartTemp(2)*AC(2) + iRanPartTemp(3)*AC(3) NewProb = EXP(-0.5*V2) NormProb = MIN(1.,NewProb/OldProb) CALL RANDOM_NUMBER(iRan) + ! Acceptance of new sample with probability NormProb, velocity is changed IF (NormProb.GT.iRan) THEN - Changed = .TRUE. + Changed = .TRUE. iRanPart(1:3,iPart) = iRanPartTemp(1:3) OldProb = NewProb END IF @@ -1255,9 +1556,10 @@ SUBROUTINE MetropolisES(nPart, iRanPart, A) END SUBROUTINE MetropolisES + SUBROUTINE ARShakhov(nPart, iRanPart, Vtherm, HeatVec, Prandtl) !=================================================================================================================================== -!> description +!> Acceptance-rejection method for sampling from the Shakhov distribution function !=================================================================================================================================== ! MODULES USE Ziggurat @@ -1275,33 +1577,38 @@ SUBROUTINE ARShakhov(nPart, iRanPart, Vtherm, HeatVec, Prandtl) REAL :: Vheat, V2, iRan, OldProb, Envelope INTEGER :: iPart !=================================================================================================================================== +! Calculate envelope function Envelope = MAX(ABS(HeatVec(1)),ABS(HeatVec(2)),ABS(HeatVec(3)))/Vtherm**(3./2.) Envelope = 1.+4.*Envelope +! Loop over all relaxing particles DO iPart = 1, nPart + ! Generate random normals iRanPart(1,iPart) = rnor() iRanPart(2,iPart) = rnor() iRanPart(3,iPart) = rnor() V2 = iRanPart(1,iPart)*iRanPart(1,iPart) + iRanPart(2,iPart)*iRanPart(2,iPart) + iRanPart(3,iPart)*iRanPart(3,iPart) Vheat = iRanPart(1,iPart)*HeatVec(1) + iRanPart(2,iPart)*HeatVec(2) + iRanPart(3,iPart)*HeatVec(3) - OldProb = (1. + (1.-Prandtl)*VHeat/(5.*Vtherm**(3./2.))*(V2/2.-5./2.)) + OldProb = (1. + (1.-Prandtl)*Vheat/(5.*Vtherm**(3./2.))*(V2/2.-5./2.)) CALL RANDOM_NUMBER(iRan) + ! Acception if Envelope*iRan < OldProb DO WHILE (Envelope*iRan.GT.OldProb) iRanPart(1,iPart) = rnor() iRanPart(2,iPart) = rnor() iRanPart(3,iPart) = rnor() V2 = iRanPart(1,iPart)*iRanPart(1,iPart) + iRanPart(2,iPart)*iRanPart(2,iPart) + iRanPart(3,iPart)*iRanPart(3,iPart) Vheat = iRanPart(1,iPart)*HeatVec(1) + iRanPart(2,iPart)*HeatVec(2) + iRanPart(3,iPart)*HeatVec(3) - OldProb = (1. + (1.-Prandtl)*VHeat/(5.*Vtherm**(3./2.))*(V2/2.-5./2.)) + OldProb = (1. + (1.-Prandtl)*Vheat/(5.*Vtherm**(3./2.))*(V2/2.-5./2.)) CALL RANDOM_NUMBER(iRan) END DO END DO END SUBROUTINE ARShakhov + SUBROUTINE BGK_BuildTransGaussNums(nPart, iRanPart) !=================================================================================================================================== -!> description +!> Generate normal distributed random vector for sampling of new velocities of all relaxing particles relaxing !=================================================================================================================================== ! MODULES USE Ziggurat @@ -1317,6 +1624,7 @@ SUBROUTINE BGK_BuildTransGaussNums(nPart, iRanPart) ! LOCAL VARIABLES INTEGER :: iLoop !=================================================================================================================================== +! Generate three normal distributed random values for all relaxing simulation particles DO iLoop = 1, nPart iRanPart(1,iLoop) = rnor() iRanPart(2,iLoop) = rnor() @@ -1325,401 +1633,20 @@ SUBROUTINE BGK_BuildTransGaussNums(nPart, iRanPart) END SUBROUTINE BGK_BuildTransGaussNums -SUBROUTINE CalcTEqui(nPart, CellTemp, TRot, TVib, Xi_Vib, Xi_Vib_old, RotExp, VibExp, & - TEqui, rotrelaxfreq, vibrelaxfreq, dtCell, DoVibRelaxIn) -!=================================================================================================================================== -! Calculation of the vibrational temperature (zero-point search) for polyatomic molecules -!=================================================================================================================================== -! MODULES -USE MOD_DSMC_Vars, ONLY: SpecDSMC -USE MOD_BGK_Vars, ONLY: BGKDoVibRelaxation -! IMPLICIT VARIABLE HANDLING -IMPLICIT NONE -!----------------------------------------------------------------------------------------------------------------------------------- -! INPUT VARIABLES -REAL, INTENT(IN) :: CellTemp, TRot, TVib, Xi_Vib_old, rotrelaxfreq, vibrelaxfreq, dtCell -INTEGER, INTENT(IN) :: nPart -LOGICAL, OPTIONAL, INTENT(IN) :: DoVibRelaxIn -!----------------------------------------------------------------------------------------------------------------------------------- -! OUTPUT VARIABLES -REAL, INTENT(OUT) :: Xi_vib, TEqui, RotExp, VibExp -!----------------------------------------------------------------------------------------------------------------------------------- -! LOCAL VARIABLES -!----------------------------------------------------------------------------------------------------------------------------------- -REAL :: TEqui_Old, betaR, betaV, RotFrac, VibFrac, TEqui_Old2 -REAL :: eps_prec=1.0E-0 -REAL :: correctFac, correctFacRot, maxexp !, Xi_rel -LOGICAL :: DoVibRelax -!=================================================================================================================================== -IF (PRESENT(DoVibRelaxIn)) THEN - DoVibRelax = DoVibRelaxIn -ELSE - DoVibRelax = BGKDoVibRelaxation -END IF -maxexp = LOG(HUGE(maxexp)) -! Xi_rel = 2.*(2. - CollInf%omega(1,1)) -! correctFac = 1. + (2.*SpecDSMC(1)%CharaTVib / (CellTemp*(EXP(SpecDSMC(1)%CharaTVib / CellTemp)-1.)))**(2.) & -! * EXP(SpecDSMC(1)%CharaTVib /CellTemp) / (2.*Xi_rel) -! correctFacRot = 1. + 2./Xi_rel - -correctFac = 1. -correctFacRot = 1. -RotExp = exp(-rotrelaxfreq*dtCell/correctFacRot) -RotFrac = nPart*(1.-RotExp) -IF(DoVibRelax) THEN - VibExp = exp(-vibrelaxfreq*dtCell/correctFac) - VibFrac = nPart*(1.-VibExp) -ELSE - VibExp = 0.0 - VibFrac = 0.0 - Xi_vib = 0.0 -END IF -TEqui_Old = 0.0 -TEqui = (3.*(nPart-1.)*CellTemp+2.*RotFrac*TRot+Xi_Vib_old*VibFrac*TVib)/(3.*(nPart-1.)+2.*RotFrac+Xi_Vib_old*VibFrac) -DO WHILE ( ABS( TEqui - TEqui_Old ) .GT. eps_prec ) - IF (ABS(TRot-TEqui).LT.1E-3) THEN - RotExp = exp(-rotrelaxfreq*dtCell/correctFacRot) - ELSE - betaR = ((TRot-CellTemp)/(TRot-TEqui))*rotrelaxfreq*dtCell/correctFacRot - IF (-betaR.GT.0.0) THEN - RotExp = 0. - ELSE IF (betaR.GT.maxexp) THEN - RotExp = 0. - ELSE - RotExp = exp(-betaR) - END IF - END IF - RotFrac = nPart*(1.-RotExp) - IF(DoVibRelax) THEN - IF (ABS(TVib-TEqui).LT.1E-3) THEN - VibExp = exp(-vibrelaxfreq*dtCell/correctFac) - ELSE - betaV = ((TVib-CellTemp)/(TVib-TEqui))*vibrelaxfreq*dtCell/correctFac - IF (-betaV.GT.0.0) THEN - VibExp = 0. - ELSE IF (betaV.GT.maxexp) THEN - VibExp = 0. - ELSE - VibExp = exp(-betaV) - END IF - END IF - IF ((SpecDSMC(1)%CharaTVib/TEqui).GT.maxexp) THEN - Xi_Vib = 0.0 - ELSE - Xi_vib = 2.*SpecDSMC(1)%CharaTVib/TEqui/(EXP(SpecDSMC(1)%CharaTVib/TEqui)-1.) - END IF - VibFrac = nPart*(1.-VibExp) - END IF - TEqui_Old = TEqui - TEqui_Old2 = TEqui - TEqui = (3.*(nPart-1.)*CellTemp+2.*RotFrac*TRot+Xi_Vib_old*VibFrac*TVib)/(3.*(nPart-1.)+2.*RotFrac+Xi_Vib*VibFrac) - IF(DoVibRelax) THEN - DO WHILE( ABS( TEqui - TEqui_Old2 ) .GT. eps_prec ) - TEqui =(TEqui + TEqui_Old2)*0.5 - IF ((SpecDSMC(1)%CharaTVib/TEqui).GT.maxexp) THEN - Xi_Vib = 0.0 - ELSE - Xi_vib = 2.*SpecDSMC(1)%CharaTVib/TEqui/(EXP(SpecDSMC(1)%CharaTVib/TEqui)-1.) - END IF - TEqui_Old2 = TEqui - TEqui = (3.*(nPart-1.)*CellTemp+2.*RotFrac*TRot+Xi_Vib_old*VibFrac*TVib) / (3.*(nPart-1.)+2.*RotFrac+Xi_vib*VibFrac) - END DO - END IF -END DO - -END SUBROUTINE CalcTEqui - -SUBROUTINE CalcTEquiMulti(nPart, nSpec, CellTemp, TRotSpec, TVibSpec, Xi_VibSpec, Xi_Vib_oldSpec, RotExpSpec, VibExpSpec, & - TEqui, rotrelaxfreqSpec, vibrelaxfreqSpec, dtCell, DoVibRelaxIn) -!=================================================================================================================================== -! Calculation of the vibrational temperature (zero-point search) for polyatomic molecules -!=================================================================================================================================== -! MODULES -USE MOD_DSMC_Vars, ONLY: SpecDSMC -USE MOD_BGK_Vars, ONLY: BGKDoVibRelaxation -USE MOD_Particle_Vars, ONLY: nSpecies -! IMPLICIT VARIABLE HANDLING -IMPLICIT NONE -!----------------------------------------------------------------------------------------------------------------------------------- -! INPUT VARIABLES -REAL, INTENT(IN) :: CellTemp, TRotSpec(nSpecies), TVibSpec(nSpecies), Xi_Vib_oldSpec(nSpecies) -REAL, INTENT(IN) :: rotrelaxfreqSpec(nSpecies), vibrelaxfreqSpec(nSpecies), dtCell -INTEGER, INTENT(IN) :: nPart, nSpec(nSpecies) -LOGICAL, OPTIONAL, INTENT(IN) :: DoVibRelaxIn -!----------------------------------------------------------------------------------------------------------------------------------- -! OUTPUT VARIABLES -REAL, INTENT(OUT) :: Xi_VibSpec(nSpecies), TEqui, RotExpSpec(nSpecies), VibExpSpec(nSpecies) -!----------------------------------------------------------------------------------------------------------------------------------- -! LOCAL VARIABLES -!----------------------------------------------------------------------------------------------------------------------------------- -REAL :: TEqui_Old, betaR, betaV, RotFracSpec(nSpecies), VibFracSpec(nSpecies), TEqui_Old2 -REAL :: eps_prec=1.0E-0 -REAL :: correctFac, correctFacRot, exparg, TEquiNumDof !, Xi_rel, -LOGICAL :: DoVibRelax -INTEGER :: iSpec -!=================================================================================================================================== -IF (PRESENT(DoVibRelaxIn)) THEN - DoVibRelax = DoVibRelaxIn -ELSE - DoVibRelax = BGKDoVibRelaxation -END IF -! Xi_rel = 2.*(2. - CollInf%omega(1,1)) -! correctFac = 1. + (2.*SpecDSMC(1)%CharaTVib / (CellTemp*(EXP(SpecDSMC(1)%CharaTVib / CellTemp)-1.)))**(2.) & -! * EXP(SpecDSMC(1)%CharaTVib /CellTemp) / (2.*Xi_rel) -! correctFacRot = 1. + 2./Xi_rel - -correctFac = 1. -correctFacRot = 1. -RotFracSpec = 0.0 -VibFracSpec = 0.0 -DO iSpec=1, nSpecies - IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN - RotExpSpec(iSpec) = exp(-rotrelaxfreqSpec(iSpec)*dtCell/correctFacRot) - RotFracSpec(iSpec) = nSpec(iSpec)*(1.-RotExpSpec(iSpec)) - IF(DoVibRelax) THEN - VibExpSpec(iSpec) = exp(-vibrelaxfreqSpec(iSpec)*dtCell/correctFac) - VibFracSpec(iSpec) = nSpec(iSpec)*(1.-VibExpSpec(iSpec)) - ELSE - VibExpSpec(iSpec) = 0.0 - VibFracSpec(iSpec) = 0.0 - Xi_VibSpec(iSpec) = 0.0 - END IF - END IF -END DO -TEqui_Old = 0.0 -TEqui = 3.*(nPart-1.)*CellTemp -TEquiNumDof = 3.*(nPart-1.) -DO iSpec=1, nSpecies - IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN - TEqui = TEqui + 2.*RotFracSpec(iSpec)*TRotSpec(iSpec)+Xi_Vib_oldSpec(iSpec)*VibFracSpec(iSpec)*TVibSpec(iSpec) - TEquiNumDof = TEquiNumDof + 2.*RotFracSpec(iSpec) + Xi_Vib_oldSpec(iSpec)*VibFracSpec(iSpec) - END IF -END DO -TEqui = TEqui / TEquiNumDof -DO WHILE ( ABS( TEqui - TEqui_Old ) .GT. eps_prec ) - DO iSpec = 1, nSpecies - IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN - IF (ABS(TRotSpec(iSpec)-TEqui).LT.1E-3) THEN - RotExpSpec(iSpec) = exp(-rotrelaxfreqSpec(iSpec)*dtCell/correctFacRot) - ELSE - betaR = ((TRotSpec(iSpec)-CellTemp)/(TRotSpec(iSpec)-TEqui))*rotrelaxfreqSpec(iSpec)*dtCell/correctFacRot - IF (-betaR.GT.0.0) THEN - RotExpSpec(iSpec) = 0. - ELSE IF (CHECKEXP(betaR)) THEN - RotExpSpec(iSpec) = exp(-betaR) - ELSE - RotExpSpec(iSpec) = 0. - END IF - END IF - RotFracSpec(iSpec) = nSpec(iSpec)*(1.-RotExpSpec(iSpec)) - IF(DoVibRelax) THEN - IF (ABS(TVibSpec(iSpec)-TEqui).LT.1E-3) THEN - VibExpSpec(iSpec) = exp(-vibrelaxfreqSpec(iSpec)*dtCell/correctFac) - ELSE - betaV = ((TVibSpec(iSpec)-CellTemp)/(TVibSpec(iSpec)-TEqui))*vibrelaxfreqSpec(iSpec)*dtCell/correctFac - IF (-betaV.GT.0.0) THEN - VibExpSpec(iSpec) = 0. - ELSE IF (CHECKEXP(betaV)) THEN - VibExpSpec(iSpec) = exp(-betaV) - ELSE - VibExpSpec(iSpec) = 0. - END IF - END IF - exparg = SpecDSMC(iSpec)%CharaTVib/TEqui - IF(CHECKEXP(exparg))THEN - Xi_VibSpec(iSpec) = 2.*SpecDSMC(iSpec)%CharaTVib/TEqui/(EXP(exparg)-1.) - ELSE - Xi_VibSpec(iSpec) = 0.0 - END IF ! CHECKEXP(exparg) - VibFracSpec(iSpec) = nSpec(iSpec)*(1.-VibExpSpec(iSpec)) - END IF - END IF - END DO - TEqui_Old = TEqui - TEqui_Old2 = TEqui - - TEqui = 3.*(nPart-1.)*CellTemp - TEquiNumDof = 3.*(nPart-1.) - DO iSpec=1, nSpecies - IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN - TEqui = TEqui + 2.*RotFracSpec(iSpec)*TRotSpec(iSpec)+Xi_Vib_oldSpec(iSpec)*VibFracSpec(iSpec)*TVibSpec(iSpec) - TEquiNumDof = TEquiNumDof + 2.*RotFracSpec(iSpec) + Xi_VibSpec(iSpec)*VibFracSpec(iSpec) - END IF - END DO - TEqui = TEqui / TEquiNumDof - IF(DoVibRelax) THEN - DO WHILE( ABS( TEqui - TEqui_Old2 ) .GT. eps_prec ) - TEqui =(TEqui + TEqui_Old2)*0.5 - DO iSpec=1, nSpecies - IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN - exparg = SpecDSMC(iSpec)%CharaTVib/TEqui - IF(CHECKEXP(exparg))THEN - Xi_VibSpec(iSpec) = 2.*SpecDSMC(iSpec)%CharaTVib/TEqui/(EXP(exparg)-1.) - ELSE - Xi_VibSpec(iSpec) = 0.0 - END IF ! CHECKEXP(exparg) - END IF - END DO - TEqui_Old2 = TEqui - TEqui = 3.*(nPart-1.)*CellTemp - TEquiNumDof = 3.*(nPart-1.) - DO iSpec=1, nSpecies - IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN - TEqui = TEqui + 2.*RotFracSpec(iSpec)*TRotSpec(iSpec)+Xi_Vib_oldSpec(iSpec)*VibFracSpec(iSpec)*TVibSpec(iSpec) - TEquiNumDof = TEquiNumDof + 2.*RotFracSpec(iSpec) + Xi_VibSpec(iSpec)*VibFracSpec(iSpec) - END IF - END DO - TEqui = TEqui / TEquiNumDof - END DO - END IF -END DO -END SUBROUTINE CalcTEquiMulti - - -SUBROUTINE CalcTEquiPoly(nPart, CellTemp, TRot, TVib, nXiVibDOF, Xi_Vib_DOF, Xi_Vib_old, RotExp, VibExp, TEqui, rotrelaxfreq, vibrelaxfreq, & - dtCell, DoVibRelaxIn) -!=================================================================================================================================== -! Calculation of the vibrational temperature (zero-point search) for polyatomic molecules -!=================================================================================================================================== -! MODULES -USE MOD_DSMC_Vars, ONLY: SpecDSMC, PolyatomMolDSMC -USE MOD_BGK_Vars, ONLY: BGKDoVibRelaxation -! IMPLICIT VARIABLE HANDLING -IMPLICIT NONE -!----------------------------------------------------------------------------------------------------------------------------------- -! INPUT VARIABLES -REAL, INTENT(IN) :: CellTemp, TRot, TVib, Xi_Vib_old, rotrelaxfreq, vibrelaxfreq -INTEGER, INTENT(IN) :: nPart,nXiVibDOF -REAL, INTENT(IN) :: dtCell -LOGICAL, OPTIONAL, INTENT(IN) :: DoVibRelaxIn -!----------------------------------------------------------------------------------------------------------------------------------- -! OUTPUT VARIABLES -REAL, INTENT(OUT) :: Xi_vib_DOF(nXiVibDOF), TEqui, RotExp, VibExp -!----------------------------------------------------------------------------------------------------------------------------------- -! LOCAL VARIABLES -!----------------------------------------------------------------------------------------------------------------------------------- -REAL :: TEqui_Old, betaR, betaV, RotFrac, VibFrac, Xi_Rot, TEqui_Old2, exparg -REAL :: eps_prec=1.0 -REAL :: correctFac, correctFacRot -INTEGER :: iDOF, iPolyatMole -LOGICAL :: DoVibRelax -!=================================================================================================================================== -IF (PRESENT(DoVibRelaxIn)) THEN - DoVibRelax = DoVibRelaxIn -ELSE - DoVibRelax = BGKDoVibRelaxation -END IF - -Xi_Rot = SpecDSMC(1)%Xi_Rot -iPolyatMole = SpecDSMC(1)%SpecToPolyArray -! Xi_rel = 2.*(2. - CollInf%omega(1,1)) -! correctFac = 0.0 -! DO iDOF = 1, PolyatomMolDSMC(iPolyatMole)%VibDOF -! correctFac = correctFac & -! + (2.*PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF) / (CellTemp & -! *(EXP(PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF) / CellTemp)-1.)))**(2.) & -! * EXP(PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF) / CellTemp) / 2. -! END DO -! correctFac = 1. + correctFac/Xi_rel -! correctFacRot = 1. + Xi_Rot/Xi_rel - -correctFac = 1. -correctFacRot = 1. -RotExp = exp(-rotrelaxfreq*dtCell/correctFacRot) -RotFrac = nPart*(1.-RotExp) -IF(DoVibRelax) THEN - VibExp = exp(-vibrelaxfreq*dtCell/correctFac) - VibFrac = nPart*(1.-VibExp) -ELSE - VibExp = 0.0 - VibFrac = 0.0 - Xi_vib_DOF = 0.0 -END IF -TEqui_Old = 0.0 -TEqui = (3.*(nPart-1.)*CellTemp+2.*RotFrac*TRot+Xi_Vib_old*VibFrac*TVib)/(3.*(nPart-1.)+2.*RotFrac+Xi_Vib_old*VibFrac) -DO WHILE ( ABS( TEqui - TEqui_Old ) .GT. eps_prec ) - IF (ABS(TRot-TEqui).LT.1E-3) THEN - RotExp = exp(-rotrelaxfreq*dtCell/correctFacRot) - ELSE - betaR = ((TRot-CellTemp)/(TRot-TEqui))*rotrelaxfreq*dtCell/correctFacRot - IF (-betaR.GT.0.0) THEN - RotExp = 0. - ELSE IF (CHECKEXP(betaR)) THEN - RotExp = exp(-betaR) - ELSE - RotExp = 0. - END IF - END IF - RotFrac = nPart*(1.-RotExp) - IF(DoVibRelax) THEN - IF (ABS(TVib-TEqui).LT.1E-3) THEN - VibExp = exp(-vibrelaxfreq*dtCell/correctFac) - ELSE - betaV = ((TVib-CellTemp)/(TVib-TEqui))*vibrelaxfreq*dtCell/correctFac - IF (-betaV.GT.0.0) THEN - VibExp = 0. - ELSEIF(CHECKEXP(betaV))THEN - VibExp = exp(-betaV) - ELSE - VibExp = 0. - END IF - END IF - DO iDOF = 1, PolyatomMolDSMC(iPolyatMole)%VibDOF - exparg = PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF)/TEqui - IF(CHECKEXP(exparg))THEN - IF(exparg.gt.0.)THEN ! positive overflow: exp -> inf - Xi_vib_DOF(iDOF) = 2.*exparg/(EXP(exparg)-1.) - ELSE ! negative overflow: exp -> 0 - Xi_vib_DOF(iDOF) = 2.*exparg/(-1.) - END IF ! exparg.gt.0. - ELSE - Xi_vib_DOF(iDOF) = 0.0 - END IF ! CHECKEXP(exparg) - END DO - VibFrac = nPart*(1.-VibExp) - END IF - TEqui_Old = TEqui - TEqui_Old2 = TEqui - TEqui = (3.*(nPart-1.)*CellTemp+2.*RotFrac*TRot+Xi_Vib_old*VibFrac*TVib) & - / (3.*(nPart-1.)+2.*RotFrac+SUM(Xi_vib_DOF(1:PolyatomMolDSMC(iPolyatMole)%VibDOF))*VibFrac) - IF(DoVibRelax) THEN - DO WHILE( ABS( TEqui - TEqui_Old2 ) .GT. eps_prec ) - TEqui =(TEqui + TEqui_Old2)*0.5 - DO iDOF = 1, PolyatomMolDSMC(iPolyatMole)%VibDOF - exparg = PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF)/TEqui - IF(CHECKEXP(exparg))THEN - IF(exparg.gt.0.)THEN ! positive overflow: exp -> inf - Xi_vib_DOF(iDOF) = 2.*exparg/(EXP(exparg)-1.) - ELSE ! negative overflow: exp -> 0 - Xi_vib_DOF(iDOF) = 2.*exparg/(-1.) - END IF ! exparg.gt.0. - ELSE - Xi_vib_DOF(iDOF) = 0.0 - END IF ! CHECKEXP(exparg) - END DO - TEqui_Old2 = TEqui - TEqui = (3.*(nPart-1.)*CellTemp+2.*RotFrac*TRot+Xi_Vib_old*VibFrac*TVib) & - / (3.*(nPart-1.)+2.*RotFrac+SUM(Xi_vib_DOF(1:PolyatomMolDSMC(iPolyatMole)%VibDOF))*VibFrac) - END DO - END IF -END DO - -END SUBROUTINE CalcTEquiPoly - -SUBROUTINE CalcViscosityThermalCondColIntVHS(CellTemp, Xi, dens, Visc, ThermalCond) +SUBROUTINE CalcViscosityThermalCondColIntVHS(CellTemp, Xi, dens, Xi_RotSpec, Xi_VibSpec, Visc, ThermalCond) !=================================================================================================================================== !> Determination of the mixture viscosity and thermal conductivity using collision integrals (derived for the Variable Hard !> Sphere model). Solving an equation system depending on the number of species. !=================================================================================================================================== ! MODULES -USE MOD_DSMC_Vars, ONLY : CollInf +USE MOD_DSMC_Vars, ONLY : CollInf, SpecDSMC USE MOD_Globals_Vars, ONLY : BoltzmannConst USE MOD_Particle_Vars, ONLY : Species, nSpecies IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT VARIABLES -REAL, INTENT(IN) :: CellTemp(nSpecies+1), Xi(nSpecies), dens +REAL, INTENT(IN) :: CellTemp(nSpecies+1), Xi(nSpecies), dens, Xi_RotSpec(nSpecies), Xi_VibSpec(nSpecies) !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES REAL, INTENT(OUT) :: Visc,ThermalCond @@ -1728,29 +1655,55 @@ SUBROUTINE CalcViscosityThermalCondColIntVHS(CellTemp, Xi, dens, Visc, ThermalCo !----------------------------------------------------------------------------------------------------------------------------------- REAL :: Sigma_11, Sigma_22, B_12(nSpecies,nSpecies), A_12(nSpecies,nSpecies), InteractDiam, cv, DiffCoef(nSpecies, nSpecies) REAL :: Mass, ViscSpec(nSpecies), ThermalCondSpec(nSpecies), TVHS, omegaVHS, E_12, CellTemptmp +REAL :: ThermalCondSpec_Vib(nSpecies), ThermalCondSpec_Rot(nSpecies), cv_rot, cv_vib, rhoSpec +REAL :: Xj_Dij(nSpecies,nSpecies), Xi_Dij_tot REAL :: ViscMat(nSpecies, nSpecies), RHSSolve(nSpecies), m0, pressure INTEGER :: iSpec, jSpec, kSpec, IPIV(nSpecies), info_dgesv !=================================================================================================================================== -ViscSpec = 0.; ThermalCondSpec = 0.; DiffCoef =0.; A_12 = 0.; B_12 = 0. +ViscSpec = 0.; ThermalCondSpec = 0.; ThermalCondSpec_Vib = 0.; ThermalCondSpec_Rot = 0.; DiffCoef =0.; A_12 = 0.; B_12 = 0. +Xj_Dij = 0.; cv_rot = 0.; cv_vib = 0.; E_12 = 0. +! Loop over all species combinations DO iSpec = 1, nSpecies + IF (Xi(iSpec).LE.0.0) CYCLE + ! Calculate cv with rotational and vibrational degrees of freedom + IF ((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN + cv_rot = (Xi_RotSpec(iSpec)*BoltzmannConst)/(2.*Species(iSpec)%MassIC) + cv_vib = (Xi_VibSpec(iSpec)*BoltzmannConst)/(2.*Species(iSpec)%MassIC) + END IF DO jSpec = iSpec, nSpecies + IF (Xi(jSpec).LE.0.0) CYCLE + ! Interaction parameters InteractDiam = CollInf%dref(iSpec,jSpec) - Mass = Species(iSpec)%MassIC*Species(jSpec)%MassIC/(Species(iSpec)%MassIC + Species(jSpec)%MassIC) + Mass = Species(iSpec)%MassIC*Species(jSpec)%MassIC/(Species(iSpec)%MassIC + Species(jSpec)%MassIC) ! reduced mass TVHS = CollInf%Tref(iSpec,jSpec) omegaVHS = CollInf%omega(iSpec,jSpec) IF (iSpec.EQ.jSpec) THEN - CellTemptmp = CellTemp(iSpec) + CellTemptmp = CellTemp(iSpec) ! Species temperature or cell temperature for nSpec<2 or u2spec=0 ELSE - CellTemptmp = CellTemp(nSpecies+1) + CellTemptmp = CellTemp(nSpecies+1) ! Cell temperature END IF - Sigma_22 = CalcSigma_22VHS(CellTemptmp,InteractDiam,Mass,TVHS, omegaVHS) + ! Calculation of collision integral Sigma_22 + CALL CalcSigma_22VHS(CellTemptmp, InteractDiam, Mass, TVHS, omegaVHS, Sigma_22) IF (iSpec.EQ.jSpec) THEN - cv= 3./2.*BoltzmannConst/(2.*Mass) + cv= 3./2.*BoltzmannConst/(2.*Mass) ! DOF = 3, translational part + ! Calculation of the viscosity and thermal conductivity + ! S. Chapman and T.G. Cowling, "The mathematical Theory of Non-Uniform Gases", Cambridge University Press, 1970, S. 160 ViscSpec(iSpec) = (5./8.)*(BoltzmannConst*CellTemp(iSpec))/Sigma_22 ThermalCondSpec(iSpec) = (25./16.)*(cv*BoltzmannConst*CellTemp(iSpec))/Sigma_22 - !ThermalCondSpec(iSpec) = (15./4.)*BoltzmannConst/(2.*Mass)*ViscSpec(iSpec) + ! Results in the same as ThermalCondSpec(iSpec) = (15./4.)*BoltzmannConst/(2.*Mass)*ViscSpec(iSpec) + ! Additional calculation of Sigma_11VHS and the diffusion coefficient for molecular species + IF ((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN + CALL CalcSigma_11VHS(CellTemp(nSpecies+1), InteractDiam, Mass, TVHS, omegaVHS, Sigma_11) + E_12 = BoltzmannConst*CellTemp(nSpecies+1)/(8.*Species(iSpec)%MassIC*Species(jSpec)%MassIC & + /(Species(iSpec)%MassIC+Species(jSpec)%MassIC)**2.*Sigma_11) + DiffCoef(iSpec,jSpec) = 3.*E_12/(2.*(Species(iSpec)%MassIC+Species(jSpec)%MassIC)*dens) + END IF ELSE - CALL CalcSigma_11VHS(CellTemp(nSpecies+1),InteractDiam,Mass,TVHS, omegaVHS, Sigma_11) + ! Calculation of collision integral Sigma_11 + CALL CalcSigma_11VHS(CellTemp(nSpecies+1), InteractDiam, Mass, TVHS, omegaVHS, Sigma_11) + ! Parameters for calculation of contribution of species to mixture transport coefficients + ! Pfeiffer et. al., Physics of Fluids 33, 036106 (2021), "Multi-species modeling in the particle-based ellipsoidal + ! statistical Bhatnagar-Gross-Krook method for monatomic gas species" B_12(iSpec,jSpec) = (5.*GAMMA(4.-omegaVHS)-GAMMA(5.-omegaVHS))/(5.*GAMMA(3.-omegaVHS)) B_12(jSpec,iSpec) = B_12(iSpec,jSpec) A_12(iSpec,jSpec) = Sigma_22 / (5.*Sigma_11) @@ -1760,37 +1713,69 @@ SUBROUTINE CalcViscosityThermalCondColIntVHS(CellTemp, Xi, dens, Visc, ThermalCo DiffCoef(iSpec,jSpec) = 3.*E_12/(2.*(Species(iSpec)%MassIC+Species(jSpec)%MassIC)*dens) DiffCoef(jSpec,iSpec) = DiffCoef(iSpec,jSpec) END IF + Xj_Dij(iSpec,jSpec) = Xi(jSpec)/DiffCoef(iSpec,jSpec) + Xj_Dij(jSpec,iSpec) = Xj_Dij(iSpec,jSpec) END DO + IF ((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN + ! Calculation of thermal conductivity of rotation and vibration for each molecular species + ! S. Chapman and T.G. Cowling, "The mathematical Theory of Non-Uniform Gases", Cambridge University Press, 1970, S. 254f + ! F. Hild, M. Pfeiffer, "Multi-species modeling in the particle-based ellipsoidal statistical Bhatnagar-Gross-Krook method + ! including internal degrees of freedom", subitted to Phys. Fluids, August 2023 + Xi_Dij_tot = SUM(Xj_Dij(iSpec,:)) + rhoSpec = dens * Species(iSpec)%MassIC * Xi(iSpec) + ThermalCondSpec_Rot(iSpec) = (rhoSpec*cv_rot/Xi_Dij_tot) + ThermalCondSpec_Vib(iSpec) = (rhoSpec*cv_vib/Xi_Dij_tot) + END IF END DO +! Calculate mixture viscosity by solving a system of linear equations with matrices +! Pfeiffer et. al., Physics of Fluids 33, 036106 (2021), +! "Multi-species modeling in the particle-based ellipsoidal statistical Bhatnagar-Gross-Krook method for monatomic gas species" +! S. Chapman and T.G. Cowling, "The mathematical Theory of Non-Uniform Gases", Cambridge University Press, 1970, S. 352 ViscMat = 0.0 DO iSpec = 1, nSpecies + IF (Xi(iSpec).LE.0.0) THEN + ViscMat(iSpec,iSpec) = 1. ! Ensure invertibility of ViscMat + CYCLE + END IF DO jSpec = 1, nSpecies + IF (Xi(jSpec).LE.0.0) CYCLE IF (iSpec.EQ.jSpec) THEN - ViscMat(iSpec, jSpec) = ViscMat(iSpec, jSpec) + Xi(iSpec)/ViscSpec(iSpec) + ViscMat(iSpec, jSpec) = Xi(iSpec)/ViscSpec(iSpec) DO kSpec = 1, nSpecies - IF(kSpec.EQ.iSpec) CYCLE + IF (Xi(kSpec).LE.0.0) CYCLE + IF (kSpec.EQ.iSpec) CYCLE ViscMat(iSpec, jSpec) = ViscMat(iSpec, jSpec) + 3.*Xi(kSpec) / ((Species(iSpec)%MassIC*dens & - + Species(kSpec)%MassIC*dens)*DiffCoef(iSpec,kSpec))*(2./3.+Species(kSpec)%MassIC/Species(iSpec)%MassIC*A_12(iSpec,kSpec)) + + Species(kSpec)%MassIC*dens)*DiffCoef(iSpec,kSpec))*(2./3.+Species(kSpec)%MassIC/Species(iSpec)%MassIC*A_12(iSpec,kSpec)) END DO ELSE - ViscMat(iSpec, jSpec) = ViscMat(iSpec, jSpec) - Xi(iSpec)*3. / ((Species(iSpec)%MassIC*dens & + ViscMat(iSpec, jSpec) = -Xi(iSpec)*3. / ((Species(iSpec)%MassIC*dens & + Species(jSpec)%MassIC*dens)*DiffCoef(iSpec,jSpec))*(2./3.-A_12(iSpec,jSpec)) END IF END DO - RHSSolve(iSpec) = Xi(iSpec) END DO +RHSSolve(:) = Xi(:) CALL DGESV(nSpecies, 1, ViscMat, nSpecies, IPIV, RHSSolve, nSpecies, info_dgesv) Visc = SUM(RHSSolve) +! Calculate mixture thermal conductivity by solving a system of linear equations with matrices +! Pfeiffer et. al., Physics of Fluids 33, 036106 (2021), +! "Multi-species modeling in the particle-based ellipsoidal statistical Bhatnagar-Gross-Krook method for monatomic gas species" +! S. Chapman and T.G. Cowling, "The mathematical Theory of Non-Uniform Gases", Cambridge University Press, 1970, S. 350f pressure = BoltzmannConst*dens*CellTemp(nSpecies+1) ViscMat = 0.0 DO iSpec = 1, nSpecies + IF (Xi(iSpec).LE.0.0) THEN + ViscMat(iSpec,iSpec) = 1. ! Ensure invertibility of ViscMat + CYCLE + END IF DO jSpec = 1, nSpecies + IF (Xi(jSpec).LE.0.0) CYCLE IF (iSpec.EQ.jSpec) THEN - ViscMat(iSpec, jSpec) = ViscMat(iSpec, jSpec) + Xi(iSpec)/ThermalCondSpec(iSpec) + ViscMat(iSpec, jSpec) = Xi(iSpec)/ThermalCondSpec(iSpec) DO kSpec = 1, nSpecies - IF(kSpec.EQ.iSpec) CYCLE + IF (Xi(kSpec).LE.0.0) CYCLE + IF (kSpec.EQ.iSpec) CYCLE m0 = Species(iSpec)%MassIC+Species(kSpec)%MassIC ViscMat(iSpec, jSpec) = ViscMat(iSpec, jSpec) + CellTemp(nSpecies+1)*Xi(kSpec)/(5.*pressure*DiffCoef(iSpec,kSpec)) & * (6.*Species(iSpec)%MassIC**2./m0**2.+(5.-4.*B_12(iSpec,kSpec))*Species(kSpec)%MassIC**2./m0**2. & @@ -1798,62 +1783,68 @@ SUBROUTINE CalcViscosityThermalCondColIntVHS(CellTemp, Xi, dens, Visc, ThermalCo END DO ELSE m0 = Species(iSpec)%MassIC+Species(jSpec)%MassIC - ViscMat(iSpec, jSpec) = ViscMat(iSpec, jSpec) - Xi(iSpec)*CellTemp(nSpecies+1) & - *(Species(iSpec)%MassIC*Species(jSpec)%MassIC/m0**2.)/(5.*pressure*DiffCoef(iSpec,jSpec)) & - *(11.-4.*B_12(iSpec,jSpec)-8.*A_12(iSpec,jSpec)) + ViscMat(iSpec, jSpec) = -Xi(iSpec)*CellTemp(nSpecies+1) * (Species(iSpec)%MassIC*Species(jSpec)%MassIC/m0**2.) & + /(5.*pressure*DiffCoef(iSpec,jSpec)) *(11.-4.*B_12(iSpec,jSpec)-8.*A_12(iSpec,jSpec)) END IF END DO - RHSSolve(iSpec) = Xi(iSpec) END DO +RHSSolve(:) = Xi(:) CALL DGESV(nSpecies, 1, ViscMat, nSpecies, IPIV, RHSSolve, nSpecies, info_dgesv) -ThermalCond = SUM(RHSSolve) +! Thermal conductivity from translation, rotation and vibration +ThermalCond = SUM(RHSSolve) + SUM(ThermalCondSpec_Rot) + SUM(ThermalCondSpec_Vib) END SUBROUTINE CalcViscosityThermalCondColIntVHS -SUBROUTINE CalcSigma_11VHS(CellTemp,Dref,Mass,Tref, omegaVHS, Sigma_11) +SUBROUTINE CalcSigma_11VHS(CellTemp, Dref, Mass, Tref, omegaVHS, Sigma_11) !=================================================================================================================================== !> !=================================================================================================================================== ! MODULES -USE MOD_Globals_Vars ,ONLY: Pi, BoltzmannConst +USE MOD_Globals_Vars ,ONLY: Pi, BoltzmannConst ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT VARIABLES -REAL, INTENT(IN) :: CellTemp,Dref,Mass,Tref, omegaVHS +REAL, INTENT(IN) :: CellTemp, Dref, Mass, Tref, omegaVHS REAL, INTENT(OUT) :: Sigma_11 !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -REAL :: Prefactor +REAL :: Prefactor !=================================================================================================================================== + ! See Stephani et. al., Physics of Fluids 24, 077101 (2012), + ! “Consistent treatment of transport properties for five-species air direct simulation Monte Carlo/Navier-Stokes applications” Prefactor = Pi/2.*Dref*Dref*SQRT(BoltzmannConst/(2.*Pi*Mass))*Tref**omegaVHS*GAMMA(3.-omegaVHS)/GAMMA(2.-omegaVHS) Sigma_11 = Prefactor*CellTemp**(0.5-omegaVHS) END SUBROUTINE CalcSigma_11VHS -REAL FUNCTION CalcSigma_22VHS(CellTemp,Dref,Mass,Tref, omegaVHS) + +SUBROUTINE CalcSigma_22VHS(CellTemp, Dref, Mass, Tref, omegaVHS, Sigma_22) !=================================================================================================================================== !> !=================================================================================================================================== ! MODULES -USE MOD_Globals_Vars ,ONLY: Pi, BoltzmannConst +USE MOD_Globals_Vars ,ONLY: Pi, BoltzmannConst ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT VARIABLES -REAL, INTENT(IN) :: CellTemp,Dref,Mass,Tref, omegaVHS +REAL, INTENT(IN) :: CellTemp, Dref, Mass, Tref, omegaVHS +REAL, INTENT(OUT) :: Sigma_22 !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -REAL :: Prefactor +REAL :: Prefactor !=================================================================================================================================== + ! See Stephani et. al., Physics of Fluids 24, 077101 (2012), + ! “Consistent treatment of transport properties for five-species air direct simulation Monte Carlo/Navier-Stokes applications” Prefactor = Pi/3.*Dref*Dref*SQRT(BoltzmannConst/(2.*Pi*Mass))*Tref**omegaVHS*GAMMA(4.-omegaVHS)/GAMMA(2.-omegaVHS) - CalcSigma_22VHS = Prefactor*CellTemp**(0.5-omegaVHS) + Sigma_22 = Prefactor*CellTemp**(0.5-omegaVHS) -END FUNCTION CalcSigma_22VHS +END SUBROUTINE CalcSigma_22VHS END MODULE MOD_BGK_CollOperator diff --git a/src/particles/bgk/bgk_init.f90 b/src/particles/bgk/bgk_init.f90 index 67938a2c6..bedd1c728 100644 --- a/src/particles/bgk/bgk_init.f90 +++ b/src/particles/bgk/bgk_init.f90 @@ -68,7 +68,7 @@ SUBROUTINE DefineParametersBGK() 'cell refinement') CALL prms%CreateLogicalOption('Particles-BGK-MovingAverage', 'Enable a moving average of variables for the calculation '//& 'of the cell temperature for relaxation frequencies','.FALSE.') -CALL prms%CreateRealOption( 'Particles-BGK-MovingAverageFac', 'Use the moving average of moments M with '//& +CALL prms%CreateRealOption( 'Particles-BGK-MovingAverageFac', 'Use the moving average of moments M with '//& 'M^n+1=AverageFac*M+(1-AverageFac)*M^n','0.01') CALL prms%CreateRealOption( 'Particles-BGK-SplittingDens', 'Octree-refinement will only be performed above this number '//& 'density', '0.0') @@ -97,6 +97,9 @@ SUBROUTINE InitBGK() USE MOD_DSMC_ParticlePairing ,ONLY: DSMC_init_octree USE MOD_Globals_Vars ,ONLY: Pi, BoltzmannConst USE MOD_Basis ,ONLY: PolynomialDerivativeMatrix +#if USE_MPI +USE MOD_Particle_MPI_Vars ,ONLY: DoParticleLatencyHiding +#endif /*USE_MPI*/ #if USE_LOADBALANCE USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance #endif /*USE_LOADBALANCE*/ @@ -109,7 +112,6 @@ SUBROUTINE InitBGK() !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES INTEGER :: iSpec, iSpec2 -REAL :: delta_ij LOGICAL :: MoleculePresent !=================================================================================================================================== LBWRITE(UNIT_stdOut,'(A)') ' INIT BGK Solver...' @@ -118,49 +120,51 @@ SUBROUTINE InitBGK() DO iSpec=1, nSpecies IF ((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) MoleculePresent = .TRUE. ALLOCATE(SpecBGK(iSpec)%CollFreqPreFactor(nSpecies)) + ! Calculation of the prefacor of the collision frequency per species + ! S. Chapman and T.G. Cowling, "The mathematical Theory of Non-Uniform Gases", Cambridge University Press, 1970, S. 87f DO iSpec2=1, nSpecies - IF (iSpec.EQ.iSpec2) THEN - delta_ij = 1.0 - ELSE - delta_ij = 0.0 - END IF - SpecBGK(iSpec)%CollFreqPreFactor(iSpec2)= 4.*(2.-delta_ij)*CollInf%dref(iSpec,iSpec2)**2.0 & + SpecBGK(iSpec)%CollFreqPreFactor(iSpec2)= 4.*CollInf%dref(iSpec,iSpec2)**2.0 & * SQRT(Pi*BoltzmannConst*CollInf%Tref(iSpec,iSpec2)*(Species(iSpec)%MassIC + Species(iSpec2)%MassIC) & /(2.*(Species(iSpec)%MassIC * Species(iSpec2)%MassIC)))/CollInf%Tref(iSpec,iSpec2)**(-CollInf%omega(iSpec,iSpec2) +0.5) END DO END DO -IF ((nSpecies.GT.1).AND.(ANY(SpecDSMC(:)%PolyatomicMol))) THEN - CALL abort(__STAMP__,' ERROR Multispec not implemented with polyatomic molecules!') -END IF BGKCollModel = GETINT('Particles-BGK-CollModel') IF ((nSpecies.GT.1).AND.(BGKCollModel.GT.1)) THEN - CALL abort(__STAMP__,' ERROR Multispec only with ESBGK model!') + CALL abort(__STAMP__,'ERROR Multispec only with ESBGK model!') END IF BGKMixtureModel = GETINT('Particles-BGK-MixtureModel') -! ESBGK options -ESBGKModel = GETINT('Particles-ESBGK-Model') ! 1: Approximative, 2: Exact, 3: MetropolisHastings +! ESBGK options for sampling: 1: Approximative, 2: Exact, 3: MetropolisHastings +ESBGKModel = GETINT('Particles-ESBGK-Model') + ! Coupled BGK with DSMC, use a number density as limit above which BGK is used, and below which DSMC is used CoupledBGKDSMC = GETLOGICAL('Particles-CoupledBGKDSMC') IF(CoupledBGKDSMC) THEN - IF (DoVirtualCellMerge) THEN - CALL abort(__STAMP__,' Virtual cell merge not implemented for coupled DSMC-BGK simulations!') + IF (DoVirtualCellMerge) THEN + CALL abort(__STAMP__,'Virtual cell merge not implemented for coupled DSMC-BGK simulations!') END IF +#if USE_MPI + IF (DoParticleLatencyHiding) THEN + CALL abort(__STAMP__,'Particle latency hiding not implemented for coupled DSMC-BGK simulations!') + END IF +#endif /*USE_MPI*/ BGKDSMCSwitchDens = GETREAL('Particles-BGK-DSMC-SwitchDens') ELSE IF(RadialWeighting%DoRadialWeighting) RadialWeighting%PerformCloning = .TRUE. END IF + ! Octree-based cell refinement, up to a certain number of particles DoBGKCellAdaptation = GETLOGICAL('Particles-BGK-DoCellAdaptation') IF(DoBGKCellAdaptation) THEN BGKMinPartPerCell = GETINT('Particles-BGK-MinPartsPerCell') IF(.NOT.DSMC%UseOctree) THEN DSMC%UseOctree = .TRUE. - IF(NGeo.GT.PP_N) CALL abort(__STAMP__,' Set PP_N to NGeo, otherwise the volume is not computed correctly.') + IF(NGeo.GT.PP_N) CALL abort(__STAMP__,'Set PP_N to NGeo, otherwise the volume is not computed correctly.') CALL DSMC_init_octree() END IF END IF BGKSplittingDens = GETREAL('Particles-BGK-SplittingDens') + ! Moving Average BGKMovingAverage = GETLOGICAL('Particles-BGK-MovingAverage') IF(BGKMovingAverage) THEN @@ -169,20 +173,16 @@ SUBROUTINE InitBGK() CALL BGK_init_MovingAverage() IF(nSpecies.GT.1) CALL abort(__STAMP__,'nSpecies >1 and molecules not implemented for BGK averaging!') END IF + IF(MoleculePresent) THEN ! Vibrational modelling BGKDoVibRelaxation = GETLOGICAL('Particles-BGK-DoVibRelaxation') BGKUseQuantVibEn = GETLOGICAL('Particles-BGK-UseQuantVibEn') - IF ((nSpecies.GT.1).AND.(BGKUseQuantVibEn)) THEN - CALL abort(& - __STAMP__& - ,' ERROR Multispec not implemented for quantized vibrational energy!') - END IF END IF IF(DSMC%CalcQualityFactors) THEN - ALLOCATE(BGK_QualityFacSamp(1:7,nElems)) - BGK_QualityFacSamp(1:7,1:nElems) = 0.0 + ALLOCATE(BGK_QualityFacSamp(1:9,nElems)) + BGK_QualityFacSamp(1:9,1:nElems) = 0.0 END IF BGKInitDone = .TRUE. @@ -249,6 +249,7 @@ SUBROUTINE FinalizeBGK() END SUBROUTINE FinalizeBGK + SUBROUTINE DeleteElemNodeAverage() !----------------------------------------------------------------------------------------------------------------------------------! ! Delete the pointer tree ElemNodeVol @@ -297,7 +298,7 @@ RECURSIVE SUBROUTINE DeleteNodeAverage(NodeAverage) INTEGER :: iLoop, nLoop !=================================================================================================================================== nLoop = 2**Symmetry%Order -IF(ASSOCIATED(NodeAverage%SubNode)) THEN +IF(ASSOCIATED(NodeAverage%SubNode)) THEN DO iLoop = 1, nLoop CALL DeleteNodeAverage(NodeAverage%SubNode(iLoop)) END DO diff --git a/src/particles/bgk/bgk_main.f90 b/src/particles/bgk/bgk_main.f90 index 8d640f43c..d856dd6dc 100644 --- a/src/particles/bgk/bgk_main.f90 +++ b/src/particles/bgk/bgk_main.f90 @@ -48,6 +48,7 @@ SUBROUTINE BGK_DSMC_main(stage_opt) USE MOD_BGK_Vars ,ONLY: BGKMovingAverage,ElemNodeAveraging USE MOD_BGK_Vars ,ONLY: BGK_MeanRelaxFactor,BGK_MeanRelaxFactorCounter,BGK_MaxRelaxFactor,BGK_QualityFacSamp USE MOD_BGK_Vars ,ONLY: BGK_MaxRotRelaxFactor, BGK_PrandtlNumber, BGK_ExpectedPrandtlNumber +USE MOD_BGK_Vars ,ONLY: BGK_Viscosity, BGK_ThermalConductivity USE MOD_BGK_CollOperator ,ONLY: BGK_CollisionOperator USE MOD_DSMC ,ONLY: DSMC_main USE MOD_DSMC_Vars ,ONLY: DSMC, RadialWeighting @@ -128,10 +129,10 @@ SUBROUTINE BGK_DSMC_main(stage_opt) IF(DSMC%CalcQualityFactors) THEN BGK_MeanRelaxFactorCounter = 0; BGK_MeanRelaxFactor = 0.; BGK_MaxRelaxFactor = 0.; BGK_MaxRotRelaxFactor = 0. - BGK_PrandtlNumber=0.; BGK_ExpectedPrandtlNumber=0. + BGK_PrandtlNumber=0.; BGK_ExpectedPrandtlNumber=0.; BGK_Viscosity=0.; BGK_ThermalConductivity=0. END IF IF (BGKMovingAverage) THEN - CALL BGK_CollisionOperator(iPartIndx_Node, nPart, ElemVolume_Shared(CNElemID), ElemNodeAveraging(iElem)%Root%AverageValues(:)) + CALL BGK_CollisionOperator(iPartIndx_Node, nPart, ElemVolume_Shared(CNElemID), ElemNodeAveraging(iElem)%Root%AverageValues(:)) ELSE CALL BGK_CollisionOperator(iPartIndx_Node, nPart, ElemVolume_Shared(CNElemID)) END IF @@ -145,6 +146,8 @@ SUBROUTINE BGK_DSMC_main(stage_opt) BGK_QualityFacSamp(5,iElem) = BGK_QualityFacSamp(5,iElem) + BGK_MaxRotRelaxFactor BGK_QualityFacSamp(6,iElem) = BGK_QualityFacSamp(6,iElem) + BGK_PrandtlNumber BGK_QualityFacSamp(7,iElem) = BGK_QualityFacSamp(7,iElem) + BGK_ExpectedPrandtlNumber + BGK_QualityFacSamp(8,iElem) = BGK_QualityFacSamp(8,iElem) + BGK_Viscosity + BGK_QualityFacSamp(9,iElem) = BGK_QualityFacSamp(9,iElem) + BGK_ThermalConductivity END IF END IF END IF @@ -170,6 +173,7 @@ SUBROUTINE BGK_main(stage_opt) USE MOD_BGK_Vars ,ONLY: DoBGKCellAdaptation, BGKMovingAverage, ElemNodeAveraging USE MOD_BGK_Vars ,ONLY: BGK_MeanRelaxFactor,BGK_MeanRelaxFactorCounter,BGK_MaxRelaxFactor,BGK_QualityFacSamp USE MOD_BGK_Vars ,ONLY: BGK_MaxRotRelaxFactor, BGK_PrandtlNumber, BGK_ExpectedPrandtlNumber +USE MOD_BGK_Vars ,ONLY: BGK_Viscosity, BGK_ThermalConductivity USE MOD_BGK_CollOperator ,ONLY: BGK_CollisionOperator USE MOD_DSMC_Analyze ,ONLY: DSMCMacroSampling USE MOD_Particle_Mesh_Vars ,ONLY: ElemVolume_Shared @@ -266,7 +270,7 @@ SUBROUTINE BGK_main(stage_opt) IF(DSMC%CalcQualityFactors) THEN BGK_MeanRelaxFactorCounter = 0; BGK_MeanRelaxFactor = 0.; BGK_MaxRelaxFactor = 0.; BGK_MaxRotRelaxFactor = 0. - BGK_PrandtlNumber=0.; BGK_ExpectedPrandtlNumber=0. + BGK_PrandtlNumber=0.; BGK_ExpectedPrandtlNumber=0.; BGK_Viscosity=0.; BGK_ThermalConductivity=0. END IF IF (BGKMovingAverage) THEN @@ -284,6 +288,8 @@ SUBROUTINE BGK_main(stage_opt) BGK_QualityFacSamp(5,iElem) = BGK_QualityFacSamp(5,iElem) + BGK_MaxRotRelaxFactor BGK_QualityFacSamp(6,iElem) = BGK_QualityFacSamp(6,iElem) + BGK_PrandtlNumber BGK_QualityFacSamp(7,iElem) = BGK_QualityFacSamp(7,iElem) + BGK_ExpectedPrandtlNumber + BGK_QualityFacSamp(8,iElem) = BGK_QualityFacSamp(8,iElem) + BGK_Viscosity + BGK_QualityFacSamp(9,iElem) = BGK_QualityFacSamp(9,iElem) + BGK_ThermalConductivity END IF END IF END DO diff --git a/src/particles/bgk/bgk_vars.f90 b/src/particles/bgk/bgk_vars.f90 index f2312579e..b1b63a36b 100644 --- a/src/particles/bgk/bgk_vars.f90 +++ b/src/particles/bgk/bgk_vars.f90 @@ -48,6 +48,8 @@ MODULE MOD_BGK_Vars REAL :: BGK_MaxRotRelaxFactor REAL :: BGK_PrandtlNumber REAL :: BGK_ExpectedPrandtlNumber +REAL :: BGK_Viscosity +REAL :: BGK_ThermalConductivity TYPE tElemNodeAveraging TYPE (tNodeAverage), POINTER :: Root => null() diff --git a/src/particles/boundary/particle_boundary_condition.f90 b/src/particles/boundary/particle_boundary_condition.f90 index 6cc95575b..a18f209d3 100644 --- a/src/particles/boundary/particle_boundary_condition.f90 +++ b/src/particles/boundary/particle_boundary_condition.f90 @@ -153,14 +153,6 @@ SUBROUTINE GetBoundaryInteraction(iPart,SideID,flip,ElemID,crossedBC,TriNum,IsIn !----------------------------------------------------------------------------------------------------------------------------------- CALL PeriodicBoundary(iPart,SideID,ElemID) !----------------------------------------------------------------------------------------------------------------------------------- - CASE(4) ! PartBound%SimpleAnodeBC - !----------------------------------------------------------------------------------------------------------------------------------- - CALL abort(__STAMP__,' ERROR: PartBound not associated!. (PartBound%SimpleAnodeBC)') - !----------------------------------------------------------------------------------------------------------------------------------- - CASE(5) ! PartBound%SimpleCathodeBC - !----------------------------------------------------------------------------------------------------------------------------------- - CALL abort(__STAMP__,' ERROR: PartBound not associated!. (PartBound%SimpleCathodeBC)') - !----------------------------------------------------------------------------------------------------------------------------------- CASE(6) ! PartBound%RotPeriodicBC !----------------------------------------------------------------------------------------------------------------------------------- CALL RotPeriodicBoundary(iPart,SideID,ElemID) @@ -176,6 +168,7 @@ SUBROUTINE GetBoundaryInteraction(iPart,SideID,flip,ElemID,crossedBC,TriNum,IsIn END IF ! DoDdielectric !----------------------------------------------------------------------------------------------------------------------------------- CASE(7) ! PartBound%RotPeriodicInterPlaneBC + !----------------------------------------------------------------------------------------------------------------------------------- IF(PRESENT(IsInterPlanePart)) THEN CALL RotPeriodicInterPlaneBoundary(iPart,SideID,ElemID,IsInterplanePart) ELSE @@ -185,7 +178,9 @@ SUBROUTINE GetBoundaryInteraction(iPart,SideID,flip,ElemID,crossedBC,TriNum,IsIn CASE(10,11) ! PartBound%SymmetryBC !----------------------------------------------------------------------------------------------------------------------------------- CALL PerfectReflection(iPart,SideID,n_loc,opt_Symmetry=.TRUE.) + !----------------------------------------------------------------------------------------------------------------------------------- CASE DEFAULT + !----------------------------------------------------------------------------------------------------------------------------------- CALL abort(__STAMP__,' ERROR: PartBound not associated!. (unknown case)') END SELECT !PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID) END ASSOCIATE @@ -245,7 +240,7 @@ SUBROUTINE PeriodicBoundary(PartID,SideID,ElemID) LastPartPos(1:3,PartID) = LastPartPos(1:3,PartID) + TrackInfo%PartTrajectory(1:3)*TrackInfo%alpha ! perform the periodic movement LastPartPos(1:3,PartID) = LastPartPos(1:3,PartID) + SIGN( GEO%PeriodicVectors(1:3,ABS(PVID)),REAL(PVID)) -! update particle positon after periodic BC +! update particle position after periodic BC PartState(1:3,PartID) = LastPartPos(1:3,PartID) + (TrackInfo%lengthPartTrajectory-TrackInfo%alpha)*TrackInfo%PartTrajectory TrackInfo%lengthPartTrajectory = TrackInfo%lengthPartTrajectory - TrackInfo%alpha diff --git a/src/particles/boundary/particle_boundary_init.f90 b/src/particles/boundary/particle_boundary_init.f90 index a0862f783..2327afbbc 100644 --- a/src/particles/boundary/particle_boundary_init.f90 +++ b/src/particles/boundary/particle_boundary_init.f90 @@ -26,8 +26,9 @@ MODULE MOD_Particle_Boundary_Init ! Private Part --------------------------------------------------------------------------------------------------------------------- ! Public Part ---------------------------------------------------------------------------------------------------------------------- -PUBLIC :: DefineParametersParticleBoundary, InitializeVariablesPartBoundary, FinalizeParticleBoundary +PUBLIC :: DefineParametersParticleBoundary, InitializeVariablesPartBoundary, InitParticleBoundarySurfSides, FinalizeParticleBoundary PUBLIC :: InitAdaptiveWallTemp, InitRotPeriodicMapping, InitRotPeriodicInterPlaneMapping +PUBLIC :: InitPartStateBoundary !=================================================================================================================================== CONTAINS @@ -95,6 +96,24 @@ SUBROUTINE DefineParametersParticleBoundary() CALL prms%CreateRealOption( 'Part-Boundary[$]-ElecACC ' & , 'Electronic accommodation coefficient of reflective particle boundary [$].' & , '0.', numberedmulti=.TRUE.) +CALL prms%CreateLogicalOption( 'Part-Boundary[$]-PhotonSpecularReflection' & + , 'Enables a perfect specular reflection for photons (FALSE: diffuse with PhotonEnACC) [$].' & + , '.FALSE.', numberedmulti=.TRUE.) +CALL prms%CreateRealOption( 'Part-Boundary[$]-PhotonEnACC' & + , 'Energy accommodation coefficient of reflective photon boundary [$].' & + , '0.', numberedmulti=.TRUE.) +CALL prms%CreateRealOption( 'Part-Boundary[$]-PhotonSEE-Yield' & + , 'Secondary photo-electron yield [$].' & + , '0.', numberedmulti=.TRUE.) +CALL prms%CreateRealOption( 'Part-Boundary[$]-PhotonSEE-WorkFunction' & + , 'Secondary photo-electron work function [$].' & + , '0.', numberedmulti=.TRUE.) +CALL prms%CreateRealOption( 'Part-Boundary[$]-PhotonSEE-MacroParticleFactor' & + , 'Secondary photo-electron weighting factor, specific for electrons emitted from the boundary [$].' & + , '0.', numberedmulti=.TRUE.) +CALL prms%CreateIntOption( 'Part-Boundary[$]-PhotonSEE-ElectronSpecies' & + , 'Secondary photo-electron species index [$].' & + , numberedmulti=.TRUE.) CALL prms%CreateLogicalOption( 'Part-Boundary[$]-Resample', & 'Sample particle properties from equilibrium distribution after reflection', '.FALSE.'& , numberedmulti=.TRUE.) @@ -132,6 +151,7 @@ SUBROUTINE DefineParametersParticleBoundary() CALL prms%CreateIntOption( 'Part-Boundary[$]-SurfaceModel' & , 'Defining surface to be treated reactively by defining Model used for particle surface interaction. If any >0 then look in section SurfaceModel.\n'//& '0: Maxwell scattering\n'//& + '4: SEE-E Power-fit model by Goebel & Katz „Fundamentals of Electric Propulsion - Ion and Hall Thrusters“\n'//& '5: SEE-E and SEE-I (secondary e- emission due to e- or i+ bombardment) by Levko2015 for copper electrodes\n'//& '6: SEE-E (secondary e- emission due to e- bombardment) by Pagonakis2016 for molybdenum, originally from Harrower1956. Currently not available\n'//& '7: SEE-I (bombarding electrons are removed, Ar+ on different materials is considered for '//& @@ -170,9 +190,9 @@ SUBROUTINE InitializeVariablesPartBoundary() USE MOD_Dielectric_Vars ,ONLY: DoDielectricSurfaceCharge USE MOD_DSMC_Vars ,ONLY: useDSMC, BGGas USE MOD_Mesh_Vars ,ONLY: BoundaryName,BoundaryType, nBCs -USE MOD_Particle_Vars ,ONLY: PDM, nSpecies, PartMeshHasPeriodicBCs, RotRefFrameAxis, SpeciesDatabase, Species +USE MOD_Particle_Vars ,ONLY: nSpecies, PartMeshHasPeriodicBCs, RotRefFrameAxis, SpeciesDatabase, Species, usevMPF USE MOD_SurfaceModel_Vars ,ONLY: nPorousBC -USE MOD_Particle_Boundary_Vars ,ONLY: PartBound,nPartBound,DoBoundaryParticleOutputHDF5,PartStateBoundary +USE MOD_Particle_Boundary_Vars ,ONLY: PartBound,nPartBound,DoBoundaryParticleOutputHDF5 USE MOD_Particle_Boundary_Vars ,ONLY: nVarPartStateBoundary USE MOD_Particle_Tracking_Vars ,ONLY: TrackingMethod USE MOD_Particle_Surfaces_Vars ,ONLY: BCdata_auxSF @@ -195,7 +215,7 @@ SUBROUTINE InitializeVariablesPartBoundary() !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES INTEGER :: iPartBound, iBC, iPBC, iSwaps, MaxNbrOfSpeciesSwaps, RotAxis, nRotPeriodicBCs, TempGradDir -INTEGER :: ALLOCSTAT, dummy_int +INTEGER :: dummy_int REAL :: omegaTemp, RotFreq CHARACTER(32) :: hilf , hilf2 CHARACTER(200) :: tmpString @@ -208,7 +228,9 @@ SUBROUTINE InitializeVariablesPartBoundary() nPartBound = GETINT('Part-nBounds') ! get number of particle boundaries ! Read-in number of porous boundaries nPorousBC = GETINT('Surf-nPorousBC') -IF ((nPartBound.LE.0).OR.(dummy_int.LT.0)) CALL abort(__STAMP__ ,'ERROR: nPartBound .LE. 0:', nPartBound) +IF((nPartBound.LE.0).OR.(dummy_int.LT.0)) CALL abort(__STAMP__ ,'ERROR: nPartBound .LE. 0:', nPartBound) + +IF(nPartBound.NE.nBCs) CALL abort(__STAMP__ ,'ERROR: Part-nBounds is not equal to the number of BCs read-in from the mesh!') ALLOCATE(PartBound%SourceBoundName( 1:nPartBound)) PartBound%SourceBoundName = '' @@ -234,10 +256,26 @@ SUBROUTINE InitializeVariablesPartBoundary() PartBound%RotACC = -1. ALLOCATE(PartBound%ElecACC( 1:nPartBound)) PartBound%ElecACC = -1. +! Photon reflection +ALLOCATE(PartBound%PhotonSpecularReflection(1:nPartBound)) +PartBound%PhotonSpecularReflection = .FALSE. +ALLOCATE(PartBound%PhotonEnACC( 1:nPartBound)) +PartBound%PhotonEnACC = 0.0 +! Photon SEE +ALLOCATE(PartBound%PhotonSEEYield( 1:nPartBound)) +PartBound%PhotonSEEYield = 0. +ALLOCATE(PartBound%PhotonSEEWorkFunction(1:nPartBound)) +PartBound%PhotonSEEWorkFunction = 0. +ALLOCATE(PartBound%PhotonSEEMacroParticleFactor(1:nPartBound)) +PartBound%PhotonSEEMacroParticleFactor = 0. +ALLOCATE(PartBound%PhotonSEEElectronSpecies(1:nPartBound)) +PartBound%PhotonSEEElectronSpecies = 0 ALLOCATE(PartBound%Resample( 1:nPartBound)) PartBound%Resample = .FALSE. +! Linear wall velocity ALLOCATE(PartBound%WallVelo( 1:3,1:nPartBound)) PartBound%WallVelo = 0. +! Rotational wall velocity ALLOCATE(PartBound%RotVelo( 1:nPartBound)) PartBound%RotVelo = .FALSE. ALLOCATE(PartBound%RotOmega( 1:3,1:nPartBound)) @@ -336,6 +374,18 @@ SUBROUTINE InitializeVariablesPartBoundary() PartBound%Resample(iPartBound) = GETLOGICAL('Part-Boundary'//TRIM(hilf)//'-Resample') PartBound%WallVelo(1:3,iPartBound) = GETREALARRAY('Part-Boundary'//TRIM(hilf)//'-WallVelo',3) PartBound%RotVelo(iPartBound) = GETLOGICAL('Part-Boundary'//TRIM(hilf)//'-RotVelo') + PartBound%PhotonSpecularReflection(iPartBound) = GETLOGICAL('Part-Boundary'//TRIM(hilf)//'-PhotonSpecularReflection') + PartBound%PhotonEnACC(iPartBound) = GETREAL('Part-Boundary'//TRIM(hilf)//'-PhotonEnACC') + PartBound%PhotonSEEYield(iPartBound) = GETREAL('Part-Boundary'//TRIM(hilf)//'-PhotonSEE-Yield') + IF(PartBound%PhotonSEEYield(iPartBound).GT.0.) THEN + PartBound%PhotonSEEWorkFunction(iPartBound) = GETREAL('Part-Boundary'//TRIM(hilf)//'-PhotonSEE-WorkFunction') + PartBound%PhotonSEEElectronSpecies(iPartBound) = GETINT('Part-Boundary'//TRIM(hilf)//'-PhotonSEE-ElectronSpecies') + IF(usevMPF) THEN + WRITE(UNIT=hilf2,FMT='(G0)') Species(PartBound%PhotonSEEElectronSpecies(iPartBound))%MacroParticleFactor + PartBound%PhotonSEEMacroParticleFactor(iPartBound) = GETREAL('Part-Boundary'//TRIM(hilf)//'-PhotonSEE-MacroParticleFactor',& + TRIM(hilf2)) + END IF + END IF IF(PartBound%RotVelo(iPartBound)) THEN RotFreq = GETREAL('Part-Boundary'//TRIM(hilf)//'-RotFreq') RotAxis = GETINT('Part-Boundary'//TRIM(hilf)//'-RotAxis') @@ -435,10 +485,6 @@ SUBROUTINE InitializeVariablesPartBoundary() CASE('periodic') PartBound%TargetBoundCond(iPartBound) = PartBound%PeriodicBC PartMeshHasPeriodicBCs = .TRUE. - CASE('simple_anode') - PartBound%TargetBoundCond(iPartBound) = PartBound%SimpleAnodeBC - CASE('simple_cathode') - PartBound%TargetBoundCond(iPartBound) = PartBound%SimpleCathodeBC CASE('symmetric') #if defined(IMPA) || defined(ROS) PartMeshHasReflectiveBCs=.TRUE. @@ -492,14 +538,7 @@ SUBROUTINE InitializeVariablesPartBoundary() PartBound%AdaptWallTemp = GETLOGICAL('Part-AdaptWallTemp') ! Surface particle output to .h5 -IF(DoBoundaryParticleOutputHDF5)THEN - ! This array is not de-allocated during load balance as it is only written to .h5 during WriteStateToHDF5() - IF(.NOT.ALLOCATED(PartStateBoundary))THEN - ALLOCATE(PartStateBoundary(1:nVarPartStateBoundary,1:PDM%maxParticleNumber), STAT=ALLOCSTAT) - IF (ALLOCSTAT.NE.0) CALL abort(__STAMP__,'ERROR in particle_init.f90: Cannot allocate PartStateBoundary array!') - PartStateBoundary=0. - END IF ! .NOT.ALLOCATED(PartStateBoundary) -END IF +IF(DoBoundaryParticleOutputHDF5) CALL InitPartStateBoundary() ! Set mapping from field boundary to particle boundary index and vice versa ALLOCATE(PartBound%MapToPartBC(1:nBCs)) @@ -544,7 +583,7 @@ SUBROUTINE InitializeVariablesPartBoundary() IF(ANY(PartBound%SurfaceModel.EQ.1)) THEN ! Open the species database - CALL OpenDataFile(TRIM(SpeciesDatabase),create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(TRIM(SpeciesDatabase),create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) ! Check if the correct dataset exists StickingCoefficientExists = .FALSE. dsetname = TRIM('/Surface-Chemistry/StickingCoefficient') @@ -564,6 +603,329 @@ SUBROUTINE InitializeVariablesPartBoundary() END SUBROUTINE InitializeVariablesPartBoundary +SUBROUTINE InitParticleBoundarySurfSides() +!=================================================================================================================================== +! Initialize the counters (nComputeNodeSurfSides,nComputeNodeSurfTotalSides,nComputeNodeSurfOutputSides) and +! mappings (GlobalSide2SurfSide,SurfSide2GlobalSide) of the particle boundary surface sides +! 1) all procs identify surfaces on the node (plus halo region) for sampling and/or boundary conditions +! 2) the compute-node leaders communicate the number of surfaces +!=================================================================================================================================== +! MODULES ! +!----------------------------------------------------------------------------------------------------------------------------------! +USE MOD_Globals +USE MOD_Particle_Mesh_Vars ,ONLY: SideInfo_Shared +USE MOD_Particle_Boundary_Vars ,ONLY: PartBound +USE MOD_Particle_Boundary_Vars ,ONLY: nComputeNodeSurfSides,nComputeNodeSurfTotalSides,nComputeNodeSurfOutputSides +USE MOD_Particle_Boundary_Vars ,ONLY: GlobalSide2SurfSide,SurfSide2GlobalSide +#if USE_MPI +USE MOD_Particle_Mesh_Vars ,ONLY: ElemInfo_Shared +USE MOD_MPI_Shared +USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_SHARED +USE MOD_MPI_Shared_Vars ,ONLY: myComputeNodeRank,nComputeNodeProcessors +USE MOD_Particle_Mesh_Vars ,ONLY: nNonUniqueGlobalSides +USE MOD_MPI_Shared_Vars ,ONLY: myLeaderGroupRank,nLeaderGroupProcs +USE MOD_Particle_Boundary_Vars ,ONLY: GlobalSide2SurfSide_Shared,GlobalSide2SurfSide_Shared_Win +USE MOD_Particle_Boundary_Vars ,ONLY: SurfSide2GlobalSide_Shared,SurfSide2GlobalSide_Shared_Win +USE MOD_Particle_Boundary_Vars ,ONLY: nComputeNodeInnerBCs +USE MOD_Particle_Boundary_Vars ,ONLY: SurfCOMM +#else +USE MOD_Particle_Mesh_Vars ,ONLY: nComputeNodeSides +#endif /*USE_MPI*/ +#if USE_LOADBALANCE +USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance +#endif /*USE_LOADBALANCE*/ +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------! +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------! +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: iSide,firstSide,lastSide,iSurfSide,GlobalSideID +INTEGER :: nSurfSidesProc +INTEGER :: offsetSurfTotalSidesProc +INTEGER,ALLOCATABLE :: GlobalSide2SurfSideProc(:,:) +#if USE_MPI +INTEGER :: offsetSurfSidesProc +INTEGER :: GlobalElemID,GlobalElemRank +INTEGER :: sendbuf,recvbuf +INTEGER :: NbGlobalElemID, NbElemRank, NbLeaderID, nSurfSidesTmp +INTEGER :: color +#endif /*USE_MPI*/ +INTEGER :: NbGlobalSideID,PartBoundCondition +LOGICAL :: BCOnNode,ReflectiveOrOpenBCFound +!=================================================================================================================================== + +LBWRITE(UNIT_stdOut,'(A)') ' INIT SURFACE SIDES ...' + +! Allocate shared array for surf sides +#if USE_MPI +CALL Allocate_Shared((/3,nNonUniqueGlobalSides/),GlobalSide2SurfSide_Shared_Win,GlobalSide2SurfSide_Shared) +CALL MPI_WIN_LOCK_ALL(0,GlobalSide2SurfSide_Shared_Win,IERROR) +GlobalSide2SurfSide => GlobalSide2SurfSide_Shared +#else +ALLOCATE(GlobalSide2SurfSide(1:3,1:nComputeNodeSides)) +#endif /*USE_MPI*/ + +! only CN root nullifies +#if USE_MPI +IF (myComputeNodeRank.EQ.0) THEN +#endif /* USE_MPI*/ + GlobalSide2SurfSide = -1. +#if USE_MPI +END IF + +CALL BARRIER_AND_SYNC(GlobalSide2SurfSide_Shared_Win,MPI_COMM_SHARED) +#endif /* USE_MPI*/ + +! get number of BC-Sides +#if USE_MPI +! NO HALO REGION REDUCTION +firstSide = INT(REAL( myComputeNodeRank )*REAL(nNonUniqueGlobalSides)/REAL(nComputeNodeProcessors))+1 +lastSide = INT(REAL((myComputeNodeRank+1))*REAL(nNonUniqueGlobalSides)/REAL(nComputeNodeProcessors)) +ALLOCATE(GlobalSide2SurfSideProc(1:3,firstSide:lastSide)) +#else +firstSide = 1 +lastSide = nComputeNodeSides +ALLOCATE(GlobalSide2SurfSideProc(1:3,1:nComputeNodeSides)) +#endif /*USE_MPI*/ + +GlobalSide2SurfSideProc = -1 +nComputeNodeSurfSides = 0 +nSurfSidesProc = 0 +ReflectiveOrOpenBCFound = .FALSE. + +! Check every BC side +DO iSide = firstSide,lastSide + ! Ignore non-BC sides + IF (SideInfo_Shared(SIDE_BCID,iSide).LE.0) CYCLE + +#if USE_MPI + ! Ignore sides outside of halo region + IF (ElemInfo_Shared(ELEM_HALOFLAG,SideInfo_Shared(SIDE_ELEMID,iSide)).EQ.0) CYCLE +#endif /*USE_MPI*/ + + ! Get the particle boundary condition index + PartBoundCondition = PartBound%TargetBoundCond(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,iSide))) + + ! Check if any process finds an open or reflective BC in the halo region (required for SurfCOMM%UNICATOR below) + IF ((PartBoundCondition.EQ.PartBound%OpenBC) .OR. & + (PartBoundCondition.EQ.PartBound%ReflectiveBC)) ReflectiveOrOpenBCFound = .TRUE. + + ! Count number of reflective and rotationally periodic BC sides + IF ((PartBoundCondition.EQ.PartBound%ReflectiveBC) .OR. & + (PartBoundCondition.EQ.PartBound%RotPeriodicBC).OR. & + (PartBoundCondition.EQ.PartBound%RotPeriodicInterPlaneBC))THEN + nSurfSidesProc = nSurfSidesProc + 1 + ! Check if element for this side is on the current compute-node + ! IF ((SideInfo_Shared(SIDE_ID,iSide).GT.ElemInfo_Shared(ELEM_FIRSTSIDEIND,offsetComputeNodeElem+1)) .AND. & + ! (SideInfo_Shared(SIDE_ID,iSide).LE.ElemInfo_Shared(ELEM_LASTSIDEIND ,offsetComputeNodeElem+nComputeNodeElems))) THEN + ! IF ((iSide.GE.(ElemInfo_Shared(ELEM_FIRSTSIDEIND,offsetComputeNodeElem+1)+1)) .AND. & + ! (iSide.LE.ElemInfo_Shared(ELEM_LASTSIDEIND ,offsetComputeNodeElem+nComputeNodeElems))) THEN + ! nComputeNodeSurfSides = nComputeNodeSurfSides + 1 + ! END IF + + ! TODO: Add another check to determine the surface side in halo_eps from current proc. Node-wide halo can become quite large with + ! with 128 procs! + + ! Write local mapping from Side to Surf side. The rank is already correct, the offset must be corrected by the proc offset later + GlobalSide2SurfSideProc(SURF_SIDEID,iSide) = nSurfSidesProc +#if USE_MPI + GlobalSide2SurfSideProc(SURF_RANK ,iSide) = ElemInfo_Shared(ELEM_RANK,SideInfo_Shared(SIDE_ELEMID,iSide)) + ! Get global Elem ID + GlobalElemID = SideInfo_Shared(SIDE_ELEMID,iSide) + GlobalElemRank = ElemInfo_Shared(ELEM_RANK,GlobalElemID) + ! Running on one node, everything belongs to us + IF (nLeaderGroupProcs.EQ.1) THEN + GlobalSide2SurfSideProc(SURF_LEADER,iSide) = myLeaderGroupRank + ELSE + ! Find the compute node + GlobalSide2SurfSideProc(SURF_LEADER,iSide) = INT(GlobalElemRank/nComputeNodeProcessors) + END IF +#else + GlobalSide2SurfSideProc(SURF_RANK ,iSide) = 0 + GlobalSide2SurfSideProc(SURF_LEADER,iSide) = GlobalSide2SurfSideProc(SURF_RANK,iSide) +#endif /*USE_MPI*/ + +#if USE_MPI + ! Check if element for this side is on the current compute-node. Alternative version to the check above + IF (GlobalSide2SurfSideProc(SURF_LEADER,iSide).EQ.myLeaderGroupRank) nComputeNodeSurfSides = nComputeNodeSurfSides + 1 +#endif /*USE_MPI*/ + END IF ! Reflective side +END DO + +! Find CN global number of total surf sides and write Side to Surf Side mapping into shared array +#if USE_MPI +sendbuf = nSurfSidesProc - nComputeNodeSurfSides +recvbuf = 0 +CALL MPI_EXSCAN(sendbuf,recvbuf,1,MPI_INTEGER,MPI_SUM,MPI_COMM_SHARED,iError) +offsetSurfTotalSidesProc = recvbuf +! last proc knows CN total number of BC elems +sendbuf = offsetSurfTotalSidesProc + nSurfSidesProc - nComputeNodeSurfSides +CALL MPI_BCAST(sendbuf,1,MPI_INTEGER,nComputeNodeProcessors-1,MPI_COMM_SHARED,iError) +nComputeNodeSurfTotalSides = sendbuf + +! Find CN global number of local surf sides and write Side to Surf Side mapping into shared array +sendbuf = nComputeNodeSurfSides +recvbuf = 0 +CALL MPI_EXSCAN(sendbuf,recvbuf,1,MPI_INTEGER,MPI_SUM,MPI_COMM_SHARED,iError) +offsetSurfSidesProc = recvbuf +! last proc knows CN total number of BC elems +sendbuf = offsetSurfSidesProc + nComputeNodeSurfSides +CALL MPI_BCAST(sendbuf,1,MPI_INTEGER,nComputeNodeProcessors-1,MPI_COMM_SHARED,iError) +nComputeNodeSurfSides = sendbuf +nComputeNodeSurfTotalSides = nComputeNodeSurfTotalSides + nComputeNodeSurfSides + +! increment SURF_SIDEID by offset +nSurfSidesTmp = 0 +DO iSide = firstSide,lastSide + IF (GlobalSide2SurfSideProc(SURF_SIDEID,iSide).EQ.-1) CYCLE + + ! sort compute-node local sides first + IF (GlobalSide2SurfSideProc(SURF_LEADER,iSide).EQ.myLeaderGroupRank) THEN + nSurfSidesTmp = nSurfSidesTmp + 1 + + GlobalSide2SurfSide(: ,iSide) = GlobalSide2SurfSideProc(:,iSide) + GlobalSide2SurfSide(SURF_SIDEID,iSide) = nSurfSidesTmp + offsetSurfSidesProc + END IF +END DO + +nSurfSidesTmp = 0 +DO iSide = firstSide,lastSide + IF (GlobalSide2SurfSideProc(SURF_SIDEID,iSide).EQ.-1) CYCLE + + ! sampling sides in halo region follow at the end + IF (GlobalSide2SurfSideProc(SURF_LEADER,iSide).NE.myLeaderGroupRank) THEN + nSurfSidesTmp = nSurfSidesTmp + 1 + + GlobalSide2SurfSide(: ,iSide) = GlobalSide2SurfSideProc(:,iSide) + GlobalSide2SurfSide(SURF_SIDEID,iSide) = nSurfSidesTmp + nComputeNodeSurfSides + offsetSurfTotalSidesProc + END IF +END DO +#else +offsetSurfTotalSidesProc = 0 +nComputeNodeSurfSides = nSurfSidesProc +nComputeNodeSurfTotalSides = nSurfSidesProc +GlobalSide2SurfSide(:,firstSide:lastSide) = GlobalSide2SurfSideProc(:,firstSide:lastSide) +#endif /*USE_MPI*/ + +! Build inverse mapping +IF(nComputeNodeSurfTotalSides.GT.0)THEN +#if USE_MPI + CALL Allocate_Shared((/3,nComputeNodeSurfTotalSides/),SurfSide2GlobalSide_Shared_Win,SurfSide2GlobalSide_Shared) + CALL MPI_WIN_LOCK_ALL(0,SurfSide2GlobalSide_Shared_Win,IERROR) + SurfSide2GlobalSide => SurfSide2GlobalSide_Shared + + DO iSide = firstSide,lastSide + IF (GlobalSide2SurfSideProc(SURF_SIDEID,iSide).EQ.-1) CYCLE + + SurfSide2GlobalSide(: ,GlobalSide2SurfSide(SURF_SIDEID,iSide)) = GlobalSide2SurfSide(:,iSide) + SurfSide2GlobalSide(SURF_SIDEID,GlobalSide2SurfSide(SURF_SIDEID,iSide)) = iSide + END DO + + CALL BARRIER_AND_SYNC(GlobalSide2SurfSide_Shared_Win,MPI_COMM_SHARED) + CALL BARRIER_AND_SYNC(SurfSide2GlobalSide_Shared_Win,MPI_COMM_SHARED) +#else + ALLOCATE(SurfSide2GlobalSide(1:1,1:nComputeNodeSurfTotalSides)) + DO iSide = firstSide,lastSide + IF (GlobalSide2SurfSide(SURF_SIDEID,iSide).EQ.-1) CYCLE + SurfSide2GlobalSide(SURF_SIDEID,GlobalSide2SurfSide(SURF_SIDEID,iSide)) =iSide + END DO +#endif /*USE_MPI*/ + + ! Determine the number of surface output sides (inner BCs are not counted twice and rotationally periodic BCs excluded) +#if USE_MPI + IF (myComputeNodeRank.EQ.0) THEN + nComputeNodeInnerBCs = 0 +#endif /*USE_MPI*/ + nComputeNodeSurfOutputSides = 0 + DO iSurfSide = 1,nComputeNodeSurfSides + GlobalSideID = SurfSide2GlobalSide(SURF_SIDEID,iSurfSide) + ! Check if the surface side has a neighbor (and is therefore an inner BCs) + IF(SideInfo_Shared(SIDE_NBSIDEID,GlobalSideID).GT.0) THEN + ! Abort inner BC + Mortar! (too complex and confusing to implement) + ! This test catches large Mortar sides, i.e., SideInfo_Shared(SIDE_NBELEMID,NonUniqueGlobalSideID) gives the 2 or 4 + ! connecting small Mortar sides. It is assumed that inner BC result in being flagged as a "SurfSide" and therefore are checked + ! here. + IF(SideInfo_Shared(SIDE_LOCALID,GlobalSideID).EQ.-1)THEN + IPWRITE(UNIT_StdOut,'(I12,A,I0)') " NonUniqueGlobalSideID = ",GlobalSideID + IPWRITE(UNIT_StdOut,'(I12,A,I0)') " SideInfo_Shared(SIDE_LOCALID,NonUniqueGlobalSideID) = ",& + SideInfo_Shared(SIDE_LOCALID,GlobalSideID) + IPWRITE(UNIT_StdOut,'(I12,A,I0,A)') " SideInfo_Shared(SIDE_ELEMID,NonUniqueGlobalSideID) = ",& + SideInfo_Shared(SIDE_ELEMID,GlobalSideID)," (GlobalElemID)" + CALL abort(__STAMP__,'Inner BC + Mortar is not implemented!') + END IF + ! Only add the side with the smaller index + NbGlobalSideID = SideInfo_Shared(SIDE_NBSIDEID,GlobalSideID) + IF(GlobalSideID.GT.NbGlobalSideID)THEN +#if USE_MPI + !--- switcheroo check 1 of 2: Non-HALO sides + ! Only required for sampling on the larger NonUniqueGlobalSideID of the two sides of the inner BC + ! Count larger inner BCs as these may have to be sent to a different leader processor + NbGlobalElemID = SideInfo_Shared(SIDE_ELEMID,NbGlobalSideID) + NbElemRank = ElemInfo_Shared(ELEM_RANK,NbGlobalElemID) + NbLeaderID = INT(NbElemRank/nComputeNodeProcessors) + IF(NbLeaderID.NE.INT(myRank/nComputeNodeProcessors))THEN + nComputeNodeInnerBCs(1) = nComputeNodeInnerBCs(1) + 1 + END IF +#endif + CYCLE! Skip sides with the larger index + END IF + END IF + ! Skip rotationally periodic boundary sides for the output + IF(PartBound%TargetBoundCond(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,GlobalSideID))).EQ.PartBound%RotPeriodicBC) CYCLE + ! Skip intermediate planes BCs for the output + IF(PartBound%TargetBoundCond(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,GlobalSideID))).EQ.PartBound%RotPeriodicInterPlaneBC) CYCLE + ! Count the number of output sides + nComputeNodeSurfOutputSides = nComputeNodeSurfOutputSides + 1 + END DO +#if USE_MPI + !--- switcheroo check 2 of 2: HALO sides + ! Count number of inner BC in halo region + ! Only required for sampling on the larger NonUniqueGlobalSideID of the two sides of the inner BC + DO iSurfSide = nComputeNodeSurfSides+1, nComputeNodeSurfTotalSides + GlobalSideID = SurfSide2GlobalSide(SURF_SIDEID,iSurfSide) + ! Check if the surface side has a neighbor (and is therefore an inner BCs) + IF(SideInfo_Shared(SIDE_NBSIDEID,GlobalSideID).GT.0) THEN + ! Only add the side with the smaller index + IF(GlobalSideID.GT.SideInfo_Shared(SIDE_NBSIDEID,GlobalSideID))THEN + ! Count larger inner BCs as these may have to be sent to a different leader processor + nComputeNodeInnerBCs(2) = nComputeNodeInnerBCs(2) + 1 + END IF + END IF + END DO ! iSurfSide = nComputeNodeSurfSides+1, nComputeNodeSurfTotalSides + END IF +#endif + + ! free temporary arrays + DEALLOCATE(GlobalSide2SurfSideProc) +END IF ! nComputeNodeSurfTotalSides.GT.0 + +#if USE_MPI +! Flag if there is at least one BC side on the node (sides in halo region do also count). MPI_LOR: return the logical or +CALL MPI_ALLREDUCE(ReflectiveOrOpenBCFound, BCOnNode, 1, MPI_LOGICAL, MPI_LOR, MPI_COMM_SHARED, iError) + +! Create a communicator if BCs are on the node +! Set the control of subset assignment (non-negative integer). Processes with the same color are in the same new communicator. +! Make sure to include the root +color = MERGE(1337, MPI_UNDEFINED, MPIRoot.OR.BCOnNode) +! Create new surface communicator. Pass MPI_INFO_NULL as rank to follow the original ordering +CALL MPI_COMM_SPLIT(MPI_COMM_PICLAS, color, MPI_INFO_NULL, SurfCOMM%UNICATOR, iError) +! Find my rank on the shared communicator, comm size and proc name +IF(SurfCOMM%UNICATOR.NE.MPI_COMM_NULL)THEN + CALL MPI_COMM_RANK(SurfCOMM%UNICATOR, SurfCOMM%MyRank, iError) + CALL MPI_COMM_SIZE(SurfCOMM%UNICATOR, SurfCOMM%nProcs, iError) + ! inform about size of emission communicator + LBWRITE(UNIT_StdOut,'(A,I0,A)') ' Surface sides: Communicator on ', SurfCOMM%nProcs,' procs' +END IF +#endif /*USE_MPI*/ + +LBWRITE(UNIT_stdOut,'(A)') ' INIT SURFACE SIDES DONE!' + +END SUBROUTINE InitParticleBoundarySurfSides + + SUBROUTINE InitParticleBoundaryRotPeriodic(nRotPeriodicBCs) !=================================================================================================================================== !> @@ -926,6 +1288,31 @@ SUBROUTINE WriteInterPlanePosition() END SUBROUTINE WriteInterPlanePosition +!=================================================================================================================================== +!> Check if PartStateBoundary is already allocated (e.g. if this routine is called during load balance) and if not allocate it +!=================================================================================================================================== +SUBROUTINE InitPartStateBoundary() +! MODULES +USE MOD_Globals ,ONLY: abort +USE MOD_Particle_Boundary_Vars ,ONLY: PartStateBoundary +USE MOD_Particle_Vars ,ONLY: PDM +USE MOD_Particle_Boundary_Vars ,ONLY: nVarPartStateBoundary +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------! +! INPUT / OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: ALLOCSTAT +!=================================================================================================================================== +! This array is not de-allocated during load balance as it is only written to .h5 during WriteStateToHDF5() + +IF(ALLOCATED(PartStateBoundary)) RETURN +ALLOCATE(PartStateBoundary(1:nVarPartStateBoundary,1:MIN(1000,PDM%maxParticleNumber)), STAT=ALLOCSTAT) +IF (ALLOCSTAT.NE.0) CALL abort(__STAMP__,'ERROR in particle_init.f90: Cannot allocate PartStateBoundary array!') +PartStateBoundary=0. +END SUBROUTINE InitPartStateBoundary + + !=================================================================================================================================== !> Read mapping for rotational periodicity from mesh file. If it does not yet exist, build the mapping and store in mesh.h5 for !> faster initialization later on. @@ -964,7 +1351,7 @@ SUBROUTINE InitRotPeriodicMapping() DatasetName = 'RotPeriodicMap-v'//TRIM(hilf) WRITE(UNIT=hilf,FMT='(ES10.4)') ManualTimeStep DatasetName = TRIM(DatasetName)//'-dt'//TRIM(hilf) -CALL OpenDataFile(MeshFile,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(MeshFile,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) CALL DatasetExists(File_ID,TRIM(DatasetName),DatasetFound) CALL CloseDataFile() @@ -1019,8 +1406,8 @@ END SUBROUTINE InitRotPeriodicMapping SUBROUTINE BuildParticleBoundaryRotPeriodic(notMappedTotal) ! MODULES USE MOD_Globals -USE MOD_Particle_Boundary_Vars ,ONLY: nComputeNodeSurfTotalSides,SurfSide2GlobalSide,PartBound -USE MOD_Particle_Boundary_Vars ,ONLY: RotPeriodicSideMapping, NumRotPeriodicNeigh, SurfSide2RotPeriodicSide +USE MOD_Particle_Boundary_Vars ,ONLY: nComputeNodeSurfTotalSides,SurfSide2GlobalSide,PartBound,nRotPeriodicSides +USE MOD_Particle_Boundary_Vars ,ONLY: RotPeriodicSideMapping, NumRotPeriodicNeigh, SurfSide2RotPeriodicSide,MaxNumRotPeriodicNeigh USE MOD_Particle_Mesh_Vars ,ONLY: SideInfo_Shared, NodeCoords_Shared, ElemSideNodeID_Shared, ElemInfo_Shared USE MOD_Mesh_Tools ,ONLY: GetCNElemID, GetGlobalElemID USE MOD_Particle_Mesh_Vars ,ONLY: SideInfo_Shared, NodeInfo_Shared, NodeToElemInfo, NodeToElemMapping @@ -1039,7 +1426,7 @@ SUBROUTINE BuildParticleBoundaryRotPeriodic(notMappedTotal) USE MOD_MPI_Shared_Vars ,ONLY: myComputeNodeRank,nComputeNodeProcessors USE MOD_MPI_Shared #else -USE MOD_Particle_Boundary_Vars ,ONLY: nSurfTotalSides +USE MOD_Particle_Boundary_Vars ,ONLY: nGlobalSurfSides #endif /*USE_MPI*/ !----------------------------------------------------------------------------------------------------------------------------------! IMPLICIT NONE @@ -1049,7 +1436,7 @@ SUBROUTINE BuildParticleBoundaryRotPeriodic(notMappedTotal) INTEGER,INTENT(OUT) :: notMappedTotal !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -INTEGER :: iSide, jSide, nRotPeriodicSides, SideID,SideID2, MaxNumRotPeriodicNeigh, iNode, iNeigh, jNeigh +INTEGER :: iSide, jSide, SideID,SideID2, iNode, iNeigh, jNeigh INTEGER :: NodeID, CNElemID, LocSideID, k, l, m, CNElemID2, LocSideID2, TestElemID, UniqueNodeID INTEGER :: iElem, jElem, NewNeighNumber, kNeigh LOGICAL :: mySide, FoundConnection, abortAfterWriteOut @@ -1063,372 +1450,407 @@ SUBROUTINE BuildParticleBoundaryRotPeriodic(notMappedTotal) REAL,ALLOCPOINT,DIMENSION(:,:) :: BoundingBox !=================================================================================================================================== -nRotPeriodicSides = 0 -offsetSide = 0 -abortAfterWriteOut = .FALSE. +nRotPeriodicSides = 0 +offsetSide = 0 +abortAfterWriteOut = .FALSE. +notMapped = 0 +MaxNumRotPeriodicNeigh = 0 + +IF(nComputeNodeSurfTotalSides.GT.0)THEN -! Surf sides are shared, array calculation can be distributed + ! Surf sides are shared, array calculation can be distributed #if USE_MPI -CALL Allocate_Shared((/nComputeNodeSurfTotalSides/) , SurfSide2RotPeriodicSide_Shared_Win , SurfSide2RotPeriodicSide_Shared) -CALL MPI_WIN_LOCK_ALL(0 , SurfSide2RotPeriodicSide_Shared_Win , IERROR) -CALL Allocate_Shared((/nComputeNodeSurfTotalSides/) , Rot2Glob_temp_Shared_Win , Rot2Glob_temp_Shared) -CALL MPI_WIN_LOCK_ALL(0 , Rot2Glob_temp_Shared_Win , IERROR) -SurfSide2RotPeriodicSide => SurfSide2RotPeriodicSide_Shared -Rot2Glob_temp => Rot2Glob_temp_Shared -IF (myComputeNodeRank.EQ.0) SurfSide2RotPeriodicSide = -1. -IF (myComputeNodeRank.EQ.0) Rot2Glob_temp = -1. -CALL BARRIER_AND_SYNC(SurfSide2RotPeriodicSide_Shared_Win , MPI_COMM_SHARED) -CALL BARRIER_AND_SYNC(Rot2Glob_temp_Shared_Win , MPI_COMM_SHARED) -firstSide = INT(REAL( myComputeNodeRank )*REAL(nComputeNodeSurfTotalSides)/REAL(nComputeNodeProcessors))+1 -lastSide = INT(REAL((myComputeNodeRank+1))*REAL(nComputeNodeSurfTotalSides)/REAL(nComputeNodeProcessors)) + CALL Allocate_Shared((/nComputeNodeSurfTotalSides/) , SurfSide2RotPeriodicSide_Shared_Win , SurfSide2RotPeriodicSide_Shared) + CALL MPI_WIN_LOCK_ALL(0 , SurfSide2RotPeriodicSide_Shared_Win , IERROR) + CALL Allocate_Shared((/nComputeNodeSurfTotalSides/) , Rot2Glob_temp_Shared_Win , Rot2Glob_temp_Shared) + CALL MPI_WIN_LOCK_ALL(0 , Rot2Glob_temp_Shared_Win , IERROR) + SurfSide2RotPeriodicSide => SurfSide2RotPeriodicSide_Shared + Rot2Glob_temp => Rot2Glob_temp_Shared + IF (myComputeNodeRank.EQ.0) SurfSide2RotPeriodicSide = -1. + IF (myComputeNodeRank.EQ.0) Rot2Glob_temp = -1. + CALL BARRIER_AND_SYNC(SurfSide2RotPeriodicSide_Shared_Win , MPI_COMM_SHARED) + CALL BARRIER_AND_SYNC(Rot2Glob_temp_Shared_Win , MPI_COMM_SHARED) + firstSide = INT(REAL( myComputeNodeRank )*REAL(nComputeNodeSurfTotalSides)/REAL(nComputeNodeProcessors))+1 + lastSide = INT(REAL((myComputeNodeRank+1))*REAL(nComputeNodeSurfTotalSides)/REAL(nComputeNodeProcessors)) #else -firstSide = 1 -lastSide = nSurfTotalSides -ALLOCATE(SurfSide2RotPeriodicSide(firstSide:lastSide)) -SurfSide2RotPeriodicSide(:) = -1 -ALLOCATE(Rot2Glob_temp(firstSide:lastSide)) + firstSide = 1 + lastSide = nGlobalSurfSides + ALLOCATE(SurfSide2RotPeriodicSide(firstSide:lastSide)) + SurfSide2RotPeriodicSide(:) = -1 + ALLOCATE(Rot2Glob_temp(firstSide:lastSide)) #endif /*USE_MPI*/ -! (1) Count rotational periodic sides and build mapping from SurfSideID -> RotPeriodicSide + ! (1) Count rotational periodic sides and build mapping from SurfSideID -> RotPeriodicSide #if USE_MPI -! Only when more than 1 core per node -IF(nComputeNodeProcessors.GT.1)THEN - ! Loop once and get offset + ! Only when more than 1 core per node + IF(nComputeNodeProcessors.GT.1)THEN + ! Loop once and get offset + DO iSide=firstSide, lastSide + SideID = SurfSide2GlobalSide(SURF_SIDEID,iSide) + IF(PartBound%TargetBoundCond(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID))).EQ.PartBound%RotPeriodicBC) & + nRotPeriodicSides = nRotPeriodicSides + 1 + END DO + + CALL MPI_EXSCAN(nRotPeriodicSides,offsetSide,1,MPI_INTEGER,MPI_SUM,MPI_COMM_SHARED,iError) + nRotPeriodicSides = offsetSide + END IF ! nComputeNodeProcessors.GT.1 +#endif /*USE_MPI*/ + DO iSide=firstSide, lastSide SideID = SurfSide2GlobalSide(SURF_SIDEID,iSide) - IF(PartBound%TargetBoundCond(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID))).EQ.PartBound%RotPeriodicBC) & - nRotPeriodicSides = nRotPeriodicSides + 1 + IF(PartBound%TargetBoundCond(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID))).EQ.PartBound%RotPeriodicBC) THEN + nRotPeriodicSides = nRotPeriodicSides + 1 + Rot2Glob_temp(nRotPeriodicSides) = SideID + SurfSide2RotPeriodicSide(iSide) = nRotPeriodicSides ! Store RotSideID + END IF END DO - - CALL MPI_EXSCAN(nRotPeriodicSides,offsetSide,1,MPI_INTEGER,MPI_SUM,MPI_COMM_SHARED,iError) - nRotPeriodicSides = offsetSide -END IF ! nComputeNodeProcessors.GT.1 +#if USE_MPI + ! last proc knows CN total number of rot periodic sides + CALL MPI_BCAST(nRotPeriodicSides,1,MPI_INTEGER,nComputeNodeProcessors-1,MPI_COMM_SHARED,iError) #endif /*USE_MPI*/ -DO iSide=firstSide, lastSide - SideID = SurfSide2GlobalSide(SURF_SIDEID,iSide) - IF(PartBound%TargetBoundCond(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID))).EQ.PartBound%RotPeriodicBC) THEN - nRotPeriodicSides = nRotPeriodicSides + 1 - Rot2Glob_temp(nRotPeriodicSides) = SideID - SurfSide2RotPeriodicSide(iSide) = nRotPeriodicSides ! Store RotSideID - END IF -END DO - + IF(nRotPeriodicSides.GT.0)THEN #if USE_MPI -! last proc knows CN total number of rot periodic sides -CALL MPI_BCAST(nRotPeriodicSides,1,MPI_INTEGER,nComputeNodeProcessors-1,MPI_COMM_SHARED,iError) -CALL BARRIER_AND_SYNC(SurfSide2RotPeriodicSide_Shared_Win , MPI_COMM_SHARED) -CALL BARRIER_AND_SYNC(Rot2Glob_temp_Shared_Win , MPI_COMM_SHARED) -CALL Allocate_Shared((/nRotPeriodicSides/) , NumRotPeriodicNeigh_Shared_Win , NumRotPeriodicNeigh_Shared) -CALL MPI_WIN_LOCK_ALL(0 , NumRotPeriodicNeigh_Shared_Win , IERROR) -NumRotPeriodicNeigh => NumRotPeriodicNeigh_Shared -CALL Allocate_Shared((/nRotPeriodicSides,NbrOfRotConnections/) , RotPeriodicSideMapping_temp_Shared_Win , RotPeriodicSideMapping_temp_Shared) -CALL MPI_WIN_LOCK_ALL(0 , RotPeriodicSideMapping_temp_Shared_Win , IERROR) -RotPeriodicSideMapping_temp => RotPeriodicSideMapping_temp_Shared -IF (myComputeNodeRank.EQ.0) NumRotPeriodicNeigh = 0 -IF (myComputeNodeRank.EQ.0) RotPeriodicSideMapping_temp = 0 -CALL BARRIER_AND_SYNC(NumRotPeriodicNeigh_Shared_Win , MPI_COMM_SHARED) -CALL BARRIER_AND_SYNC(RotPeriodicSideMapping_temp_Shared_Win , MPI_COMM_SHARED) -firstSide = INT(REAL( myComputeNodeRank )*REAL(nRotPeriodicSides)/REAL(nComputeNodeProcessors))+1 -lastSide = INT(REAL((myComputeNodeRank+1))*REAL(nRotPeriodicSides)/REAL(nComputeNodeProcessors)) + CALL BARRIER_AND_SYNC(SurfSide2RotPeriodicSide_Shared_Win , MPI_COMM_SHARED) + CALL BARRIER_AND_SYNC(Rot2Glob_temp_Shared_Win , MPI_COMM_SHARED) + CALL Allocate_Shared((/nRotPeriodicSides/) , NumRotPeriodicNeigh_Shared_Win , NumRotPeriodicNeigh_Shared) + CALL MPI_WIN_LOCK_ALL(0 , NumRotPeriodicNeigh_Shared_Win , IERROR) + NumRotPeriodicNeigh => NumRotPeriodicNeigh_Shared + CALL Allocate_Shared((/nRotPeriodicSides,NbrOfRotConnections/) , RotPeriodicSideMapping_temp_Shared_Win , RotPeriodicSideMapping_temp_Shared) + CALL MPI_WIN_LOCK_ALL(0 , RotPeriodicSideMapping_temp_Shared_Win , IERROR) + RotPeriodicSideMapping_temp => RotPeriodicSideMapping_temp_Shared + IF (myComputeNodeRank.EQ.0) NumRotPeriodicNeigh = 0 + IF (myComputeNodeRank.EQ.0) RotPeriodicSideMapping_temp = 0 + CALL BARRIER_AND_SYNC(NumRotPeriodicNeigh_Shared_Win , MPI_COMM_SHARED) + CALL BARRIER_AND_SYNC(RotPeriodicSideMapping_temp_Shared_Win , MPI_COMM_SHARED) + firstSide = INT(REAL( myComputeNodeRank )*REAL(nRotPeriodicSides)/REAL(nComputeNodeProcessors))+1 + lastSide = INT(REAL((myComputeNodeRank+1))*REAL(nRotPeriodicSides)/REAL(nComputeNodeProcessors)) #else -firstSide = 1 -lastSide = nRotPeriodicSides -ALLOCATE(NumRotPeriodicNeigh(nRotPeriodicSides)) -NumRotPeriodicNeigh = 0 -! number of potential rotational periodic sides is unknown => allocate mapping array with fixed number of NbrOfRotConnections -! and reallocate at the end of subroutine -ALLOCATE(RotPeriodicSideMapping_temp(nRotPeriodicSides,NbrOfRotConnections)) -RotPeriodicSideMapping_temp = 0 + firstSide = 1 + lastSide = nRotPeriodicSides + ALLOCATE(NumRotPeriodicNeigh(nRotPeriodicSides)) + NumRotPeriodicNeigh = 0 + ! number of potential rotational periodic sides is unknown => allocate mapping array with fixed number of NbrOfRotConnections + ! and reallocate at the end of subroutine + ALLOCATE(RotPeriodicSideMapping_temp(nRotPeriodicSides,NbrOfRotConnections)) + RotPeriodicSideMapping_temp = 0 #endif /*USE_MPI*/ -notMapped=0 -MaxNumRotPeriodicNeigh = 0 -! Defining rotation matrix -SELECT CASE(PartBound%RotPeriodicAxis) - CASE(1) ! x-rotation axis - k = 1 - l = 2 - m = 3 - CASE(2) ! y-rotation axis - k = 2 - l = 3 - m = 1 - CASE(3) ! z-rotation axis - k = 3 - l = 1 - m = 2 -END SELECT - -! (2) Build bounding boxes (in 2D reference system) for all nRotPeriodicSides + ! Defining rotation matrix + SELECT CASE(PartBound%RotPeriodicAxis) + CASE(1) ! x-rotation axis + k = 1 + l = 2 + m = 3 + CASE(2) ! y-rotation axis + k = 2 + l = 3 + m = 1 + CASE(3) ! z-rotation axis + k = 3 + l = 1 + m = 2 + END SELECT + + ! (2) Build bounding boxes (in 2D reference system) for all nRotPeriodicSides #if USE_MPI -CALL Allocate_Shared((/4,nRotPeriodicSides/) , BoundingBox_Shared_Win , BoundingBox_Shared) -CALL MPI_WIN_LOCK_ALL(0 , BoundingBox_Shared_Win , IERROR) -BoundingBox => BoundingBox_Shared -CALL BARRIER_AND_SYNC(BoundingBox_Shared_Win , MPI_COMM_SHARED) + CALL Allocate_Shared((/4,nRotPeriodicSides/) , BoundingBox_Shared_Win , BoundingBox_Shared) + CALL MPI_WIN_LOCK_ALL(0 , BoundingBox_Shared_Win , IERROR) + BoundingBox => BoundingBox_Shared + CALL BARRIER_AND_SYNC(BoundingBox_Shared_Win , MPI_COMM_SHARED) #else -ALLOCATE(BoundingBox(4,nRotPeriodicSides)) + ALLOCATE(BoundingBox(4,nRotPeriodicSides)) #endif /*USE_MPI*/ -DO iSide = firstSide, lastSide - - ! Get side information - SideID = Rot2Glob_temp(iSide) - CNElemID = GetCNElemID(SideInfo_Shared(SIDE_ELEMID,SideID)) - LocSideID = SideInfo_Shared(SIDE_LOCALID,SideID) - - ! Loop over all 4 nodes - DO iNode=1, 4 - NodeID = ElemSideNodeID_Shared(iNode,LocSideID,CNElemID) + 1 - jNodeVec(1:3) = NodeCoords_Shared(1:3,NodeID) - jNodeH = jNodeVec(k) - jNodeR = SQRT(jNodeVec(l)**2+jNodeVec(m)**2) - IF(iNode.EQ. 1) THEN - Node2Hmin = jNodeH - Node2Hmax = jNodeH - Node2Rmin = jNodeR - Node2Rmax = jNodeR - ELSE - Node2Hmin = MIN(Node2Hmin,jNodeH) - Node2Hmax = MAX(Node2Hmax,jNodeH) - Node2Rmin = MIN(Node2Rmin,jNodeR) - Node2Rmax = MAX(Node2Rmax,jNodeR) - END IF - END DO - ! Add tolerance by increasing the bounding box size by 1 percent of the length in h and r - dh = Node2Hmax-Node2Hmin - dr = Node2Rmax-Node2Rmin - BoundingBox(1,iSide) = Node2Hmin-dh*0.01 - BoundingBox(2,iSide) = Node2Hmax+dh*0.01 - BoundingBox(3,iSide) = Node2Rmin-dr*0.01 - BoundingBox(4,iSide) = Node2Rmax+dr*0.01 - -END DO ! iSide = firstSide, lastSide + DO iSide = firstSide, lastSide + + ! Get side information + SideID = Rot2Glob_temp(iSide) + CNElemID = GetCNElemID(SideInfo_Shared(SIDE_ELEMID,SideID)) + LocSideID = SideInfo_Shared(SIDE_LOCALID,SideID) + + ! Loop over all 4 nodes + DO iNode=1, 4 + NodeID = ElemSideNodeID_Shared(iNode,LocSideID,CNElemID) + 1 + jNodeVec(1:3) = NodeCoords_Shared(1:3,NodeID) + jNodeH = jNodeVec(k) + jNodeR = SQRT(jNodeVec(l)**2+jNodeVec(m)**2) + IF(iNode.EQ. 1) THEN + Node2Hmin = jNodeH + Node2Hmax = jNodeH + Node2Rmin = jNodeR + Node2Rmax = jNodeR + ELSE + Node2Hmin = MIN(Node2Hmin,jNodeH) + Node2Hmax = MAX(Node2Hmax,jNodeH) + Node2Rmin = MIN(Node2Rmin,jNodeR) + Node2Rmax = MAX(Node2Rmax,jNodeR) + END IF + END DO + ! Add tolerance by increasing the bounding box size by 1 percent of the length in h and r + dh = Node2Hmax-Node2Hmin + dr = Node2Rmax-Node2Rmin + BoundingBox(1,iSide) = Node2Hmin-dh*0.01 + BoundingBox(2,iSide) = Node2Hmax+dh*0.01 + BoundingBox(3,iSide) = Node2Rmin-dr*0.01 + BoundingBox(4,iSide) = Node2Rmax+dr*0.01 + + END DO ! iSide = firstSide, lastSide #if USE_MPI -CALL BARRIER_AND_SYNC(BoundingBox_Shared_Win , MPI_COMM_SHARED) + CALL BARRIER_AND_SYNC(BoundingBox_Shared_Win , MPI_COMM_SHARED) #endif /*USE_MPI*/ -! (3a) find Side on corresponding BC and build mapping RotPeriodicSide -> SideID2 (and vice versa) -! counting potential rotational periodic sides (for non-conforming meshes) -! Use named loops: Loop over the assigned iSides and compare against all nRotPeriodicSides -iSideLoop: DO iSide = firstSide, lastSide - SideID = Rot2Glob_temp(iSide) - CNElemID = GetCNElemID(SideInfo_Shared(SIDE_ELEMID,SideID)) - LocSideID = SideInfo_Shared(SIDE_LOCALID,SideID) - - jSideLoop: DO jSide = 1, nRotPeriodicSides - SideID2 = Rot2Glob_temp(jSide) - FoundConnection = .FALSE. - - ! Check if both sides are on the same boundary, i.e., they cannot be connected - IF(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID)).EQ. & - PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID2))) CYCLE jSideLoop - - ! Check if jSide is assigned to the proc - mySide = (jSide.GE.firstSide).AND.(jSide.LE.lastSide) - - ! Check if the side was added in a previous step - IF(mySide)THEN - DO iNeigh = 1, NumRotPeriodicNeigh(jSide) - IF(RotPeriodicSideMapping_temp(jSide,iNeigh).EQ.SideID) CYCLE jSideLoop - END DO ! iNeigh = 1, NumRotPeriodicNeigh(jSide) - END IF ! mySide - - ! Loop the 4 nodes of iSide and test against the bounding box of jSide - iNodeLoop: DO iNode = 1, 4 - NodeID = ElemSideNodeID_Shared(iNode,LocSideID,CNElemID) + 1 - ! Calculate node coordinates in reference system - iNodeVec(1:3) = NodeCoords_Shared(1:3,NodeID) - iNodeH = iNodeVec(k) - iNodeR = SQRT(iNodeVec(l)**2+iNodeVec(m)**2) - - ! Cycle if outside of bounding box of jSide - IF(BoundingBox(1,jSide).GT.iNodeH) CYCLE iNodeLoop - IF(BoundingBox(2,jSide).LT.iNodeH) CYCLE iNodeLoop - IF(BoundingBox(3,jSide).GT.iNodeR) CYCLE iNodeLoop - IF(BoundingBox(4,jSide).LT.iNodeR) CYCLE iNodeLoop - - FoundConnection = .TRUE. - - ! Check if the side was added in a previous step - DO iNeigh = 1, NumRotPeriodicNeigh(iSide) - IF(RotPeriodicSideMapping_temp(iSide,iNeigh).EQ.SideID2) CYCLE iNodeLoop - END DO ! iNeigh = 1, NumRotPeriodicNeigh(iSide) - - ! Found connection - NumRotPeriodicNeigh(iSide) = NumRotPeriodicNeigh(iSide) + 1 - IF(NumRotPeriodicNeigh(iSide).GT.NbrOfRotConnections) CALL abort(__STAMP__,& - ' ERROR: Number of rotational periodic side exceed fixed number of ',IntInfoOpt=NbrOfRotConnections) - RotPeriodicSideMapping_temp(iSide,NumRotPeriodicNeigh(iSide)) = SideID2 - - ! Only do vice versa mapping if the processor has been assigned this side - IF(mySide)THEN - ! Check if the side was added in a previous step - DO iNeigh = 1, NumRotPeriodicNeigh(jSide) - IF(RotPeriodicSideMapping_temp(jSide,iNeigh).EQ.SideID) CYCLE iNodeLoop - END DO ! iNeigh = 1, NumRotPeriodicNeigh(iSide) - NumRotPeriodicNeigh(jSide) = NumRotPeriodicNeigh(jSide) + 1 - IF(NumRotPeriodicNeigh(jSide).GT.NbrOfRotConnections) CALL abort(__STAMP__,& - ' jSide: Number of rotational periodic side exceed fixed number of ',IntInfoOpt=NbrOfRotConnections) - RotPeriodicSideMapping_temp(jSide,NumRotPeriodicNeigh(jSide)) = SideID - END IF ! mySide - - ! Exit loop over nodes when side has been assigned - EXIT iNodeLoop - - END DO iNodeLoop ! iNode = 1, 4 - - IF(.NOT.FoundConnection) THEN - ! Double check is needed if bounding box of jSide is within the original side (iSide) -> check whether jSide is within - ! bounding box of iSide. Need to get the NodeIDs of jSide (= SideID2). - CNElemID2 = GetCNElemID(SideInfo_Shared(SIDE_ELEMID,SideID2)) - LocSideID2 = SideInfo_Shared(SIDE_LOCALID,SideID2) - - ! Loop the 4 nodes of jSide and test against the bounding box of iSide - jNodeLoop: DO iNode = 1, 4 - NodeID = ElemSideNodeID_Shared(iNode,LocSideID2,CNElemID2) + 1 - ! Calculate node coordinates in reference system - iNodeVec(1:3) = NodeCoords_Shared(1:3,NodeID) - iNodeH = iNodeVec(k) - iNodeR = SQRT(iNodeVec(l)**2+iNodeVec(m)**2) - - ! Cycle if outside of bounding box of iSide - IF(BoundingBox(1,iSide).GT.iNodeH) CYCLE jNodeLoop - IF(BoundingBox(2,iSide).LT.iNodeH) CYCLE jNodeLoop - IF(BoundingBox(3,iSide).GT.iNodeR) CYCLE jNodeLoop - IF(BoundingBox(4,iSide).LT.iNodeR) CYCLE jNodeLoop + ! (3a) find Side on corresponding BC and build mapping RotPeriodicSide -> SideID2 (and vice versa) + ! counting potential rotational periodic sides (for non-conforming meshes) + ! Use named loops: Loop over the assigned iSides and compare against all nRotPeriodicSides + iSideLoop: DO iSide = firstSide, lastSide + SideID = Rot2Glob_temp(iSide) + CNElemID = GetCNElemID(SideInfo_Shared(SIDE_ELEMID,SideID)) + LocSideID = SideInfo_Shared(SIDE_LOCALID,SideID) - ! Check if the side was added in a previous step - DO iNeigh = 1, NumRotPeriodicNeigh(iSide) - IF(RotPeriodicSideMapping_temp(iSide,iNeigh).EQ.SideID2) CYCLE jNodeLoop - END DO ! iNeigh = 1, NumRotPeriodicNeigh(iSide) + jSideLoop: DO jSide = 1, nRotPeriodicSides + SideID2 = Rot2Glob_temp(jSide) + FoundConnection = .FALSE. - ! Found connection - NumRotPeriodicNeigh(iSide) = NumRotPeriodicNeigh(iSide) + 1 - IF(NumRotPeriodicNeigh(iSide).GT.NbrOfRotConnections) CALL abort(__STAMP__,& - ' ERROR: Number of rotational periodic side exceed fixed number of ',IntInfoOpt=NbrOfRotConnections) - RotPeriodicSideMapping_temp(iSide,NumRotPeriodicNeigh(iSide)) = SideID2 + ! Check if both sides are on the same boundary, i.e., they cannot be connected + IF(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID)).EQ. & + PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID2))) CYCLE jSideLoop + + ! Check if jSide is assigned to the proc + mySide = (jSide.GE.firstSide).AND.(jSide.LE.lastSide) - ! Only do vice versa mapping if the processor has been assigned this side + ! Check if the side was added in a previous step IF(mySide)THEN - ! Check if the side was added in a previous step DO iNeigh = 1, NumRotPeriodicNeigh(jSide) - IF(RotPeriodicSideMapping_temp(jSide,iNeigh).EQ.SideID) CYCLE jNodeLoop - END DO ! iNeigh = 1, NumRotPeriodicNeigh(iSide) - NumRotPeriodicNeigh(jSide) = NumRotPeriodicNeigh(jSide) + 1 - IF(NumRotPeriodicNeigh(jSide).GT.NbrOfRotConnections) CALL abort(__STAMP__,& - ' jSide: Number of rotational periodic side exceed fixed number of ',IntInfoOpt=NbrOfRotConnections) - RotPeriodicSideMapping_temp(jSide,NumRotPeriodicNeigh(jSide)) = SideID + IF(RotPeriodicSideMapping_temp(jSide,iNeigh).EQ.SideID) CYCLE jSideLoop + END DO ! iNeigh = 1, NumRotPeriodicNeigh(jSide) END IF ! mySide - ! Exit loop over nodes when side has been assigned - EXIT jNodeLoop + ! Loop the 4 nodes of iSide and test against the bounding box of jSide + iNodeLoop: DO iNode = 1, 4 + NodeID = ElemSideNodeID_Shared(iNode,LocSideID,CNElemID) + 1 + ! Calculate node coordinates in reference system + iNodeVec(1:3) = NodeCoords_Shared(1:3,NodeID) + iNodeH = iNodeVec(k) + iNodeR = SQRT(iNodeVec(l)**2+iNodeVec(m)**2) - END DO jNodeLoop ! iNode = 1, 4 - END IF ! .NOT.FoundConnection + ! Cycle if outside of bounding box of jSide + IF(BoundingBox(1,jSide).GT.iNodeH) CYCLE iNodeLoop + IF(BoundingBox(2,jSide).LT.iNodeH) CYCLE iNodeLoop + IF(BoundingBox(3,jSide).GT.iNodeR) CYCLE iNodeLoop + IF(BoundingBox(4,jSide).LT.iNodeR) CYCLE iNodeLoop - END DO jSideLoop ! jSide = 1, nRotPeriodicSides + FoundConnection = .TRUE. - ! Check if iSide could not be mapped to any other side - IF(NumRotPeriodicNeigh(iSide).EQ.0) THEN - IF(ElemInfo_Shared(ELEM_HALOFLAG,SideInfo_Shared(SIDE_ELEMID,SideID)).EQ.3) THEN - ! Found side on element that is a neighbor element in rot halo region (they have halo flag 3) - ! If a particle ends up there, an abort is in place RotPeriodicBoundary routine, as RotPeriodicSideMapping will get an -1 later - NumRotPeriodicNeigh(iSide) = 1 - RotPeriodicSideMapping_temp(iSide,NumRotPeriodicNeigh(iSide)) = 0 - END IF - END IF ! NumRotPeriodicNeigh(iSide).EQ.0 - -END DO iSideLoop ! iSide = firstSide, lastSide - -! (3b) Addition of neighbour elements for each node of a mapped side (especially a problem for tetrahedron-based meshes) -DO iSide = firstSide, lastSide - NewNeighNumber = NumRotPeriodicNeigh(iSide) - DO iNeigh=1, NumRotPeriodicNeigh(iSide) - IF(RotPeriodicSideMapping_temp(iSide,iNeigh).EQ.0) CYCLE - SideID = RotPeriodicSideMapping_temp(iSide,iNeigh) - CNElemID = GetCNElemID(SideInfo_Shared(SIDE_ELEMID,SideID)) - LocSideID = SideInfo_Shared(SIDE_LOCALID,SideID) - ! Loop over the nodes of the neighbour side - kNodeLoop: DO iNode = 1, 4 - NodeID = ElemSideNodeID_Shared(iNode,LocSideID,CNElemID) + 1 - UniqueNodeID = NodeInfo_Shared(NodeID) - ElemLoop: DO iElem = NodeToElemMapping(1,UniqueNodeID) + 1, NodeToElemMapping(1,UniqueNodeID) + NodeToElemMapping(2,UniqueNodeID) - TestElemID = NodeToElemInfo(iElem) - ! Check if its the same element - IF(CNElemID.EQ.TestElemID) CYCLE ElemLoop - ! Check if element is already in the list of the OLD neighbours - NeighLoop: DO jNeigh=1, NumRotPeriodicNeigh(iSide) - ! Skip yourself - IF(iNeigh.EQ.jNeigh) CYCLE NeighLoop - CNElemID2 = GetCNElemID(SideInfo_Shared(SIDE_ELEMID,RotPeriodicSideMapping_temp(iSide,jNeigh))) - IF(CNElemID2.EQ.TestElemID) CYCLE ElemLoop - END DO NeighLoop - ! Check if element is already in the list of the NEW neighbours - NewNeighLoop: DO kNeigh = NumRotPeriodicNeigh(iSide),NewNeighNumber - jElem = ABS(RotPeriodicSideMapping_temp(iSide,kNeigh)) - IF(jElem.EQ.GetGlobalElemID(TestElemID)) CYCLE ElemLoop - END DO NewNeighLoop - ! Add element to the neighbour list - NewNeighNumber = NewNeighNumber + 1 - IF(NewNeighNumber.GT.NbrOfRotConnections) CALL abort(__STAMP__,& - ' NewNeighNumber: Number of rotational periodic side exceed fixed number of ',IntInfoOpt=NbrOfRotConnections) - ! Storing the global element ID with a negative sign in the side mapping array, treated during step (5) - RotPeriodicSideMapping_temp(iSide,NewNeighNumber) = -GetGlobalElemID(TestElemID) - END DO ElemLoop - END DO kNodeLoop - END DO - NumRotPeriodicNeigh(iSide) = NewNeighNumber - ! Check if iSide still could not be mapped to any other side. - IF(NumRotPeriodicNeigh(iSide).EQ.0) THEN - SideID = Rot2Glob_temp(iSide) - IF(ElemInfo_Shared(ELEM_HALOFLAG,SideInfo_Shared(SIDE_ELEMID,SideID)).NE.3) THEN - ! Count number of sides that could not be mapped (warning output + info in h5 file when CalcMeshInfo=T) - ! This is acceptable when the halo region (ELEM_HALOFLAG = 2) of the node merely reaches the rotational BC but does not extend any further. - notMapped = notMapped + 1 - IF(ElemInfo_Shared(ELEM_HALOFLAG,SideInfo_Shared(SIDE_ELEMID,SideID)).EQ.1) abortAfterWriteOut = .TRUE. - END IF - END IF -END DO + ! Check if the side was added in a previous step + DO iNeigh = 1, NumRotPeriodicNeigh(iSide) + IF(RotPeriodicSideMapping_temp(iSide,iNeigh).EQ.SideID2) CYCLE iNodeLoop + END DO ! iNeigh = 1, NumRotPeriodicNeigh(iSide) + + ! Found connection + NumRotPeriodicNeigh(iSide) = NumRotPeriodicNeigh(iSide) + 1 + IF(NumRotPeriodicNeigh(iSide).GT.NbrOfRotConnections) CALL abort(__STAMP__,& + ' ERROR: Number of rotational periodic side exceed fixed number of ',IntInfoOpt=NbrOfRotConnections) + RotPeriodicSideMapping_temp(iSide,NumRotPeriodicNeigh(iSide)) = SideID2 + + ! Only do vice versa mapping if the processor has been assigned this side + IF(mySide)THEN + ! Check if the side was added in a previous step + DO iNeigh = 1, NumRotPeriodicNeigh(jSide) + IF(RotPeriodicSideMapping_temp(jSide,iNeigh).EQ.SideID) CYCLE iNodeLoop + END DO ! iNeigh = 1, NumRotPeriodicNeigh(iSide) + NumRotPeriodicNeigh(jSide) = NumRotPeriodicNeigh(jSide) + 1 + IF(NumRotPeriodicNeigh(jSide).GT.NbrOfRotConnections) CALL abort(__STAMP__,& + ' jSide: Number of rotational periodic side exceed fixed number of ',IntInfoOpt=NbrOfRotConnections) + RotPeriodicSideMapping_temp(jSide,NumRotPeriodicNeigh(jSide)) = SideID + END IF ! mySide + + ! Exit loop over nodes when side has been assigned + EXIT iNodeLoop + + END DO iNodeLoop ! iNode = 1, 4 + + IF(.NOT.FoundConnection) THEN + ! Double check is needed if bounding box of jSide is within the original side (iSide) -> check whether jSide is within + ! bounding box of iSide. Need to get the NodeIDs of jSide (= SideID2). + CNElemID2 = GetCNElemID(SideInfo_Shared(SIDE_ELEMID,SideID2)) + LocSideID2 = SideInfo_Shared(SIDE_LOCALID,SideID2) + + ! Loop the 4 nodes of jSide and test against the bounding box of iSide + jNodeLoop: DO iNode = 1, 4 + NodeID = ElemSideNodeID_Shared(iNode,LocSideID2,CNElemID2) + 1 + ! Calculate node coordinates in reference system + iNodeVec(1:3) = NodeCoords_Shared(1:3,NodeID) + iNodeH = iNodeVec(k) + iNodeR = SQRT(iNodeVec(l)**2+iNodeVec(m)**2) + + ! Cycle if outside of bounding box of iSide + IF(BoundingBox(1,iSide).GT.iNodeH) CYCLE jNodeLoop + IF(BoundingBox(2,iSide).LT.iNodeH) CYCLE jNodeLoop + IF(BoundingBox(3,iSide).GT.iNodeR) CYCLE jNodeLoop + IF(BoundingBox(4,iSide).LT.iNodeR) CYCLE jNodeLoop + + ! Check if the side was added in a previous step + DO iNeigh = 1, NumRotPeriodicNeigh(iSide) + IF(RotPeriodicSideMapping_temp(iSide,iNeigh).EQ.SideID2) CYCLE jNodeLoop + END DO ! iNeigh = 1, NumRotPeriodicNeigh(iSide) + + ! Found connection + NumRotPeriodicNeigh(iSide) = NumRotPeriodicNeigh(iSide) + 1 + IF(NumRotPeriodicNeigh(iSide).GT.NbrOfRotConnections) CALL abort(__STAMP__,& + ' ERROR: Number of rotational periodic side exceed fixed number of ',IntInfoOpt=NbrOfRotConnections) + RotPeriodicSideMapping_temp(iSide,NumRotPeriodicNeigh(iSide)) = SideID2 + + ! Only do vice versa mapping if the processor has been assigned this side + IF(mySide)THEN + ! Check if the side was added in a previous step + DO iNeigh = 1, NumRotPeriodicNeigh(jSide) + IF(RotPeriodicSideMapping_temp(jSide,iNeigh).EQ.SideID) CYCLE jNodeLoop + END DO ! iNeigh = 1, NumRotPeriodicNeigh(iSide) + NumRotPeriodicNeigh(jSide) = NumRotPeriodicNeigh(jSide) + 1 + IF(NumRotPeriodicNeigh(jSide).GT.NbrOfRotConnections) CALL abort(__STAMP__,& + ' jSide: Number of rotational periodic side exceed fixed number of ',IntInfoOpt=NbrOfRotConnections) + RotPeriodicSideMapping_temp(jSide,NumRotPeriodicNeigh(jSide)) = SideID + END IF ! mySide + + ! Exit loop over nodes when side has been assigned + EXIT jNodeLoop + + END DO jNodeLoop ! iNode = 1, 4 + END IF ! .NOT.FoundConnection + + END DO jSideLoop ! jSide = 1, nRotPeriodicSides + + ! Check if iSide could not be mapped to any other side + IF(NumRotPeriodicNeigh(iSide).EQ.0) THEN + IF(ElemInfo_Shared(ELEM_HALOFLAG,SideInfo_Shared(SIDE_ELEMID,SideID)).EQ.3) THEN + ! Found side on element that is a neighbor element in rot halo region (they have halo flag 3) + ! If a particle ends up there, an abort is in place RotPeriodicBoundary routine, as RotPeriodicSideMapping will get an -1 later + NumRotPeriodicNeigh(iSide) = 1 + RotPeriodicSideMapping_temp(iSide,NumRotPeriodicNeigh(iSide)) = 0 + END IF + END IF ! NumRotPeriodicNeigh(iSide).EQ.0 + + END DO iSideLoop ! iSide = firstSide, lastSide + + ! (3b) Addition of neighbour elements for each node of a mapped side (especially a problem for tetrahedron-based meshes) + DO iSide = firstSide, lastSide + NewNeighNumber = NumRotPeriodicNeigh(iSide) + DO iNeigh=1, NumRotPeriodicNeigh(iSide) + IF(RotPeriodicSideMapping_temp(iSide,iNeigh).EQ.0) CYCLE + SideID = RotPeriodicSideMapping_temp(iSide,iNeigh) + CNElemID = GetCNElemID(SideInfo_Shared(SIDE_ELEMID,SideID)) + LocSideID = SideInfo_Shared(SIDE_LOCALID,SideID) + ! Loop over the nodes of the neighbour side + kNodeLoop: DO iNode = 1, 4 + NodeID = ElemSideNodeID_Shared(iNode,LocSideID,CNElemID) + 1 + UniqueNodeID = NodeInfo_Shared(NodeID) + ElemLoop: DO iElem = NodeToElemMapping(1,UniqueNodeID) + 1, NodeToElemMapping(1,UniqueNodeID) + NodeToElemMapping(2,UniqueNodeID) + TestElemID = NodeToElemInfo(iElem) + ! Check if its the same element + IF(CNElemID.EQ.TestElemID) CYCLE ElemLoop + ! Check if element is already in the list of the OLD neighbours + NeighLoop: DO jNeigh=1, NumRotPeriodicNeigh(iSide) + ! Skip yourself + IF(iNeigh.EQ.jNeigh) CYCLE NeighLoop + CNElemID2 = GetCNElemID(SideInfo_Shared(SIDE_ELEMID,RotPeriodicSideMapping_temp(iSide,jNeigh))) + IF(CNElemID2.EQ.TestElemID) CYCLE ElemLoop + END DO NeighLoop + ! Check if element is already in the list of the NEW neighbours + NewNeighLoop: DO kNeigh = NumRotPeriodicNeigh(iSide),NewNeighNumber + jElem = ABS(RotPeriodicSideMapping_temp(iSide,kNeigh)) + IF(jElem.EQ.GetGlobalElemID(TestElemID)) CYCLE ElemLoop + END DO NewNeighLoop + ! Add element to the neighbour list + NewNeighNumber = NewNeighNumber + 1 + IF(NewNeighNumber.GT.NbrOfRotConnections) CALL abort(__STAMP__,& + ' NewNeighNumber: Number of rotational periodic side exceed fixed number of ',IntInfoOpt=NbrOfRotConnections) + ! Storing the global element ID with a negative sign in the side mapping array, treated during step (5) + RotPeriodicSideMapping_temp(iSide,NewNeighNumber) = -GetGlobalElemID(TestElemID) + END DO ElemLoop + END DO kNodeLoop + END DO + NumRotPeriodicNeigh(iSide) = NewNeighNumber + ! Check if iSide still could not be mapped to any other side. + IF(NumRotPeriodicNeigh(iSide).EQ.0) THEN + SideID = Rot2Glob_temp(iSide) + IF(ElemInfo_Shared(ELEM_HALOFLAG,SideInfo_Shared(SIDE_ELEMID,SideID)).NE.3) THEN + ! Count number of sides that could not be mapped (warning output + info in h5 file when CalcMeshInfo=T) + ! This is acceptable when the halo region (ELEM_HALOFLAG = 2) of the node merely reaches the rotational BC but does not extend any further. + notMapped = notMapped + 1 + IF(ElemInfo_Shared(ELEM_HALOFLAG,SideInfo_Shared(SIDE_ELEMID,SideID)).EQ.1) abortAfterWriteOut = .TRUE. + END IF + END IF + END DO -! (4) reallocate array due to number of potential rotational periodic sides + ! (4) reallocate array due to number of potential rotational periodic sides #if USE_MPI -CALL BARRIER_AND_SYNC(NumRotPeriodicNeigh_Shared_Win, MPI_COMM_SHARED) -CALL BARRIER_AND_SYNC(RotPeriodicSideMapping_temp_Shared_Win, MPI_COMM_SHARED) -! The allreduce is only required when a global array for writing to .h5 is to be used -!CALL MPI_ALLREDUCE(MAXVAL(NumRotPeriodicNeigh) , MaxNumRotPeriodicNeigh , 1 , MPI_INTEGER , MPI_MAX , MPI_COMM_WORLD , iError) + CALL BARRIER_AND_SYNC(NumRotPeriodicNeigh_Shared_Win, MPI_COMM_SHARED) + CALL BARRIER_AND_SYNC(RotPeriodicSideMapping_temp_Shared_Win, MPI_COMM_SHARED) + ! The allreduce is only required when a global array for writing to .h5 is to be used + !CALL MPI_ALLREDUCE(MAXVAL(NumRotPeriodicNeigh) , MaxNumRotPeriodicNeigh , 1 , MPI_INTEGER , MPI_MAX , MPI_COMM_PICLAS , iError) #endif /*USE_MPI*/ -MaxNumRotPeriodicNeigh = MAXVAL(NumRotPeriodicNeigh) + MaxNumRotPeriodicNeigh = MAXVAL(NumRotPeriodicNeigh) + IF(MaxNumRotPeriodicNeigh.GT.0)THEN #if USE_MPI -CALL Allocate_Shared((/nRotPeriodicSides,MaxNumRotPeriodicNeigh/) , RotPeriodicSideMapping_Shared_Win , RotPeriodicSideMapping_Shared) -CALL MPI_WIN_LOCK_ALL(0 , RotPeriodicSideMapping_Shared_Win , IERROR) -RotPeriodicSideMapping => RotPeriodicSideMapping_Shared -IF (myComputeNodeRank.EQ.0) RotPeriodicSideMapping = -1 -CALL BARRIER_AND_SYNC(RotPeriodicSideMapping_Shared_Win , MPI_COMM_SHARED) + CALL Allocate_Shared((/nRotPeriodicSides,MaxNumRotPeriodicNeigh/) , RotPeriodicSideMapping_Shared_Win , RotPeriodicSideMapping_Shared) + CALL MPI_WIN_LOCK_ALL(0 , RotPeriodicSideMapping_Shared_Win , IERROR) + RotPeriodicSideMapping => RotPeriodicSideMapping_Shared + IF (myComputeNodeRank.EQ.0) RotPeriodicSideMapping = -1 + CALL BARRIER_AND_SYNC(RotPeriodicSideMapping_Shared_Win , MPI_COMM_SHARED) #else -ALLOCATE(RotPeriodicSideMapping(nRotPeriodicSides,MaxNumRotPeriodicNeigh)) -RotPeriodicSideMapping = -1 + ALLOCATE(RotPeriodicSideMapping(nRotPeriodicSides,MaxNumRotPeriodicNeigh)) + RotPeriodicSideMapping = -1 #endif /*USE_MPI*/ -! (5) store the side to element mapping in the final array, make sure to convert the negative ElemIDs -! (stored directly in the temporary array during 3b) -DO iSide=1, nRotPeriodicSides - DO iNeigh=1, MaxNumRotPeriodicNeigh - SideID = RotPeriodicSideMapping_temp(iSide,iNeigh) - IF(SideID.GT.0) THEN - ! Sides added during (3a), get the global element ID for these neighbours - GlobalElemID = SideInfo_Shared(SIDE_ELEMID,SideID) - RotPeriodicSideMapping(iSide,iNeigh) = GlobalElemID - ELSE IF(SideID.LT.0) THEN - ! Global elements added during (3b) directly with a negative sign - RotPeriodicSideMapping(iSide,iNeigh) = ABS(SideID) - END IF - END DO -END DO + ! (5) store the side to element mapping in the final array, make sure to convert the negative ElemIDs + ! (stored directly in the temporary array during 3b) + DO iSide=1, nRotPeriodicSides + DO iNeigh=1, MaxNumRotPeriodicNeigh + SideID = RotPeriodicSideMapping_temp(iSide,iNeigh) + IF(SideID.GT.0) THEN + ! Sides added during (3a), get the global element ID for these neighbours + GlobalElemID = SideInfo_Shared(SIDE_ELEMID,SideID) + RotPeriodicSideMapping(iSide,iNeigh) = GlobalElemID + ELSE IF(SideID.LT.0) THEN + ! Global elements added during (3b) directly with a negative sign + RotPeriodicSideMapping(iSide,iNeigh) = ABS(SideID) + END IF + END DO + END DO + END IF ! MaxNumRotPeriodicNeigh.GT.0 + + ! Deallocate temporary arrays +#if USE_MPI + CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) + CALL UNLOCK_AND_FREE(RotPeriodicSideMapping_temp_Shared_Win) + ADEALLOCATE(RotPeriodicSideMapping_temp_Shared) + ADEALLOCATE(RotPeriodicSideMapping_temp) + CALL UNLOCK_AND_FREE(BoundingBox_Shared_Win) + ADEALLOCATE(BoundingBox_Shared) + ADEALLOCATE(BoundingBox) +#else + DEALLOCATE(RotPeriodicSideMapping_temp) + DEALLOCATE(BoundingBox) +#endif /*USE_MPI*/ + + END IF ! nRotPeriodicSides.GT.0 + +#if USE_MPI + CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) + CALL UNLOCK_AND_FREE(Rot2Glob_temp_Shared_Win) + ADEALLOCATE(Rot2Glob_temp_Shared) + ADEALLOCATE(Rot2Glob_temp) +#else + DEALLOCATE(Rot2Glob_temp) +#endif /*USE_MPI*/ +END IF ! nComputeNodeSurfTotalSides.GT.0 + +! Sanity check #if USE_MPI -CALL MPI_ALLREDUCE(notMapped , notMappedTotal , 1 , MPI_INTEGER , MPI_SUM , MPI_COMM_WORLD , IERROR) +CALL MPI_ALLREDUCE(notMapped , notMappedTotal , 1 , MPI_INTEGER , MPI_SUM , MPI_COMM_PICLAS , IERROR) #else notMappedTotal = notMapped #endif /*USE_MPI*/ @@ -1444,22 +1866,7 @@ SUBROUTINE BuildParticleBoundaryRotPeriodic(notMappedTotal) IF(abortAfterWriteOut) CALL abort(__STAMP__,' ERROR: At least one rot periodic side on the local compute-node did not find a corresponding side.') END IF ! notMappedTotal.GT.0 -#if USE_MPI -CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) -CALL UNLOCK_AND_FREE(Rot2Glob_temp_Shared_Win) -ADEALLOCATE(Rot2Glob_temp_Shared) -ADEALLOCATE(Rot2Glob_temp) -CALL UNLOCK_AND_FREE(RotPeriodicSideMapping_temp_Shared_Win) -ADEALLOCATE(RotPeriodicSideMapping_temp_Shared) -ADEALLOCATE(RotPeriodicSideMapping_temp) -CALL UNLOCK_AND_FREE(BoundingBox_Shared_Win) -ADEALLOCATE(BoundingBox_Shared) -ADEALLOCATE(BoundingBox) -#else -DEALLOCATE(Rot2Glob_temp) -DEALLOCATE(RotPeriodicSideMapping_temp) -DEALLOCATE(BoundingBox) -#endif /*USE_MPI*/ + END SUBROUTINE BuildParticleBoundaryRotPeriodic @@ -1480,7 +1887,7 @@ SUBROUTINE InitRotPeriodicInterPlaneMapping() !USE MOD_MPI_Shared USE MOD_Particle_Boundary_Vars ,ONLY: nComputeNodeSurfTotalSides #else -USE MOD_Particle_Boundary_Vars ,ONLY: nSurfTotalSides +USE MOD_Particle_Boundary_Vars ,ONLY: nGlobalSurfSides #endif /*USE_MPI*/ IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------! @@ -1507,7 +1914,7 @@ SUBROUTINE InitRotPeriodicInterPlaneMapping() lastSide = nComputeNodeSurfTotalSides ! INT(REAL((myComputeNodeRank+1))*REAL(nComputeNodeSurfTotalSides)/REAL(nComputeNodeProcessors)) #else firstSide = 1 -lastSide = nSurfTotalSides +lastSide = nGlobalSurfSides #endif /*USE_MPI*/ ! First loop: calculating the number of sides per inter plane and finds the maximum number iBCLoop1: DO iPartBound=1,nPartBound @@ -1737,6 +2144,12 @@ SUBROUTINE FinalizeParticleBoundary() SDEALLOCATE(PartBound%Resample) SDEALLOCATE(PartBound%WallVelo) SDEALLOCATE(PartBound%RotVelo) +SDEALLOCATE(PartBound%PhotonEnACC) +SDEALLOCATE(PartBound%PhotonSEEYield) +SDEALLOCATE(PartBound%PhotonSEEWorkFunction) +SDEALLOCATE(PartBound%PhotonSEEMacroParticleFactor) +SDEALLOCATE(PartBound%PhotonSEEElectronSpecies) +SDEALLOCATE(PartBound%PhotonSpecularReflection) SDEALLOCATE(PartBound%RotOmega) SDEALLOCATE(PartBound%NormalizedRadiusDir) SDEALLOCATE(PartBound%RotAxisPosition) @@ -1757,17 +2170,30 @@ SUBROUTINE FinalizeParticleBoundary() SDEALLOCATE(PartBound%BoundaryParticleOutputHDF5) SDEALLOCATE(PartBound%RadiativeEmissivity) +! Mapping arrays are allocated even if the node does not have sampling surfaces +#if USE_MPI +IF(SurfCOMM%UNICATOR.NE.MPI_COMM_NULL) CALL MPI_COMM_FREE(SurfCOMM%UNICATOR,iERROR) +CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) +CALL UNLOCK_AND_FREE(GlobalSide2SurfSide_Shared_Win) +IF(nComputeNodeSurfTotalSides.GT.0) CALL UNLOCK_AND_FREE(SurfSide2GlobalSide_Shared_Win) +CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) +ADEALLOCATE(GlobalSide2SurfSide_Shared) +ADEALLOCATE(SurfSide2GlobalSide_Shared) +#endif /*USE_MPI*/ +ADEALLOCATE(GlobalSide2SurfSide) +ADEALLOCATE(SurfSide2GlobalSide) + ! Rotational periodic boundary condition -IF(PartBound%UseRotPeriodicBC)THEN +IF(PartBound%UseRotPeriodicBC.AND.nComputeNodeSurfTotalSides.GT.0)THEN #if USE_MPI CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) CALL UNLOCK_AND_FREE(SurfSide2RotPeriodicSide_Shared_Win) - CALL UNLOCK_AND_FREE(NumRotPeriodicNeigh_Shared_Win) + IF(nRotPeriodicSides .GT.0) CALL UNLOCK_AND_FREE(NumRotPeriodicNeigh_Shared_Win) + IF(MaxNumRotPeriodicNeigh.GT.0) CALL UNLOCK_AND_FREE(RotPeriodicSideMapping_Shared_Win) ADEALLOCATE(SurfSide2RotPeriodicSide_Shared) ADEALLOCATE(SurfSide2RotPeriodicSide) ADEALLOCATE(NumRotPeriodicNeigh_Shared) ADEALLOCATE(NumRotPeriodicNeigh) - CALL UNLOCK_AND_FREE(RotPeriodicSideMapping_Shared_Win) ADEALLOCATE(RotPeriodicSideMapping_Shared) ADEALLOCATE(RotPeriodicSideMapping) ADEALLOCATE(InterPlaneSideMapping) diff --git a/src/particles/boundary/particle_boundary_sampling.f90 b/src/particles/boundary/particle_boundary_sampling.f90 index 6a3142239..b7b17df76 100644 --- a/src/particles/boundary/particle_boundary_sampling.f90 +++ b/src/particles/boundary/particle_boundary_sampling.f90 @@ -76,12 +76,12 @@ SUBROUTINE InitParticleBoundarySampling() USE MOD_Basis ,ONLY: LegendreGaussNodesAndWeights USE MOD_DSMC_Symmetry ,ONLY: DSMC_2D_CalcSymmetryArea, DSMC_1D_CalcSymmetryArea USE MOD_Mesh_Vars ,ONLY: NGeo,nBCs,BoundaryName -USE MOD_Particle_Boundary_Vars ,ONLY: SurfOnNode +USE MOD_Particle_Boundary_Vars ,ONLY: SurfTotalSideOnNode USE MOD_Particle_Boundary_Vars ,ONLY: nSurfSample,dXiEQ_SurfSample,PartBound,XiEQ_SurfSample USE MOD_Particle_Boundary_Vars ,ONLY: nComputeNodeSurfSides,nComputeNodeSurfTotalSides,nComputeNodeSurfOutputSides USE MOD_Particle_Boundary_Vars ,ONLY: nSurfBC,SurfBCName -USE MOD_Particle_Boundary_Vars ,ONLY: nSurfTotalSides -USE MOD_Particle_Boundary_Vars ,ONLY: GlobalSide2SurfSide,SurfSide2GlobalSide +USE MOD_Particle_Boundary_Vars ,ONLY: nGlobalSurfSides +USE MOD_Particle_Boundary_Vars ,ONLY: SurfSide2GlobalSide USE MOD_SurfaceModel_Vars ,ONLY: nPorousBC USE MOD_Particle_Boundary_Vars ,ONLY: CalcSurfaceImpact USE MOD_Particle_Boundary_Vars ,ONLY: SurfSideArea,SurfSampSize,SurfOutputSize,SurfSpecOutputSize @@ -102,16 +102,10 @@ SUBROUTINE InitParticleBoundarySampling() USE MOD_Particle_Vars ,ONLY: Symmetry USE MOD_ReadInTools ,ONLY: GETINT,GETLOGICAL,GETINTARRAY #if USE_MPI -USE MOD_Particle_Mesh_Vars ,ONLY: ElemInfo_Shared USE MOD_MPI_Shared USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_SHARED USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_LEADERS_SURF,mySurfRank USE MOD_MPI_Shared_Vars ,ONLY: myComputeNodeRank,nComputeNodeProcessors -USE MOD_Particle_Mesh_Vars ,ONLY: nNonUniqueGlobalSides -!USE MOD_Particle_Mesh_Vars ,ONLY: offsetComputeNodeElem,nComputeNodeElems -USE MOD_MPI_Shared_Vars ,ONLY: myLeaderGroupRank,nLeaderGroupProcs -USE MOD_Particle_Boundary_Vars ,ONLY: GlobalSide2SurfSide_Shared,GlobalSide2SurfSide_Shared_Win -USE MOD_Particle_Boundary_Vars ,ONLY: SurfSide2GlobalSide_Shared,SurfSide2GlobalSide_Shared_Win USE MOD_Particle_Boundary_Vars ,ONLY: SurfSideArea_Shared,SurfSideArea_Shared_Win USE MOD_Particle_Boundary_Vars ,ONLY: SampWallState_Shared,SampWallState_Shared_Win USE MOD_Particle_Boundary_Vars ,ONLY: SampWallPumpCapacity_Shared,SampWallPumpCapacity_Shared_Win @@ -120,11 +114,10 @@ SUBROUTINE InitParticleBoundarySampling() USE MOD_Particle_Boundary_Vars ,ONLY: SampWallImpactAngle_Shared,SampWallImpactAngle_Shared_Win USE MOD_Particle_Boundary_Vars ,ONLY: SampWallImpactNumber_Shared,SampWallImpactNumber_Shared_Win USE MOD_Particle_MPI_Boundary_Sampling,ONLY: InitSurfCommunication -USE MOD_Particle_Boundary_Vars ,ONLY: nComputeNodeInnerBCs #else USE MOD_MPI_Shared_Vars ,ONLY: mySurfRank USE MOD_Particle_Mesh_Vars ,ONLY: nComputeNodeSides -USE MOD_Particle_Boundary_Vars ,ONLY: nOutputSides +USE MOD_Particle_Boundary_Vars ,ONLY: nGlobalOutputSides #endif /*USE_MPI*/ #if USE_LOADBALANCE USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance @@ -138,12 +131,7 @@ SUBROUTINE InitParticleBoundarySampling() !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES INTEGER :: iBC -INTEGER :: iSide,firstSide,lastSide,iSurfSide,GlobalSideID -INTEGER :: nSurfSidesProc -INTEGER :: offsetSurfTotalSidesProc -INTEGER,ALLOCATABLE :: GlobalSide2SurfSideProc(:,:) -!INTEGER,ALLOCATABLE :: SurfSide2GlobalSideProc(:,:) -CHARACTER(20) :: hilf +INTEGER :: iSide,firstSide,lastSide CHARACTER(LEN=255),ALLOCATABLE :: BCName(:) ! surface area INTEGER :: SideID,ElemID,CNElemID,LocSideID @@ -153,271 +141,18 @@ SUBROUTINE InitParticleBoundarySampling() REAL,DIMENSION(2,3) :: gradXiEta3D REAL,DIMENSION(:),ALLOCATABLE :: Xi_NGeo,wGP_NGeo REAL :: XiOut(1:2),E,F,G,D,tmp1,tmpI2,tmpJ2 -REAL :: xNod, zNod, yNod, Vector1(3), Vector2(3), nx, ny, nz -#if USE_MPI -INTEGER :: offsetSurfSidesProc -INTEGER :: GlobalElemID,GlobalElemRank -INTEGER :: sendbuf,recvbuf -INTEGER :: NbGlobalElemID, NbElemRank, NbLeaderID, nSurfSidesTmp -#endif /*USE_MPI*/ -INTEGER :: NbGlobalSideID +REAL :: xNod(3), Vector1(3), Vector2(3), nx, ny, nz +LOGICAL :: UseBezierControlPointsForArea !=================================================================================================================================== ! Get input parameters LBWRITE(UNIT_stdOut,'(A)') ' INIT SURFACE SAMPLING ...' -WRITE(UNIT=hilf,FMT='(I0)') NGeo -nSurfSample = GETINT('DSMC-nSurfSample',TRIM(hilf)) - -IF((nSurfSample.GT.1).AND.(TrackingMethod.EQ.TRIATRACKING)) & - CALL abort(__STAMP__,'nSurfSample cannot be >1 if TrackingMethod = triatracking') - ! Sampling of impact energy for each species (trans, rot, vib), impact vector (x,y,z) and angle CalcSurfaceImpact = GETLOGICAL('CalcSurfaceImpact') -! Allocate shared array for surf sides -#if USE_MPI -CALL Allocate_Shared((/3,nNonUniqueGlobalSides/),GlobalSide2SurfSide_Shared_Win,GlobalSide2SurfSide_Shared) -CALL MPI_WIN_LOCK_ALL(0,GlobalSide2SurfSide_Shared_Win,IERROR) -GlobalSide2SurfSide => GlobalSide2SurfSide_Shared -#else -ALLOCATE(GlobalSide2SurfSide(1:3,1:nComputeNodeSides)) -#endif /*USE_MPI*/ - -! only CN root nullifies -#if USE_MPI -IF (myComputeNodeRank.EQ.0) THEN -#endif /* USE_MPI*/ - GlobalSide2SurfSide = -1. -#if USE_MPI -END IF - -CALL BARRIER_AND_SYNC(GlobalSide2SurfSide_Shared_Win,MPI_COMM_SHARED) -#endif /* USE_MPI*/ - -! get number of BC-Sides -#if USE_MPI -! NO HALO REGION REDUCTION -firstSide = INT(REAL( myComputeNodeRank )*REAL(nNonUniqueGlobalSides)/REAL(nComputeNodeProcessors))+1 -lastSide = INT(REAL((myComputeNodeRank+1))*REAL(nNonUniqueGlobalSides)/REAL(nComputeNodeProcessors)) -ALLOCATE(GlobalSide2SurfSideProc(1:3,firstSide:lastSide)) - !,SurfSide2GlobalSideProc(1:3,1 :INT(nNonUniqueGlobalSides/REAL(nComputeNodeProcessors)))) -#else -firstSide = 1 -lastSide = nComputeNodeSides -ALLOCATE(GlobalSide2SurfSideProc(1:3,1:nComputeNodeSides)) - !,SurfSide2GlobalSideProc(1:3,1:nComputeNodeSides)) -#endif /*USE_MPI*/ - -GlobalSide2SurfSideProc = -1 -!SurfSide2GlobalSideProc = -1 -nComputeNodeSurfSides = 0 -nSurfSidesProc = 0 - -! check every BC side -DO iSide = firstSide,lastSide - ! ignore non-BC sides - IF (SideInfo_Shared(SIDE_BCID,iSide).LE.0) CYCLE - -#if USE_MPI - ! ignore sides outside of halo region - IF (ElemInfo_Shared(ELEM_HALOFLAG,SideInfo_Shared(SIDE_ELEMID,iSide)).EQ.0) CYCLE -#endif /*USE_MPI*/ - - ! count number of reflective and rotationally periodic BC sides - IF ((PartBound%TargetBoundCond(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,iSide))).EQ.PartBound%ReflectiveBC) .OR. & - (PartBound%TargetBoundCond(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,iSide))).EQ.PartBound%RotPeriodicBC).OR. & - (PartBound%TargetBoundCond(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,iSide))).EQ.PartBound%RotPeriodicInterPlaneBC))THEN - nSurfSidesProc = nSurfSidesProc + 1 - ! check if element for this side is on the current compute-node - ! IF ((SideInfo_Shared(SIDE_ID,iSide).GT.ElemInfo_Shared(ELEM_FIRSTSIDEIND,offsetComputeNodeElem+1)) .AND. & - ! (SideInfo_Shared(SIDE_ID,iSide).LE.ElemInfo_Shared(ELEM_LASTSIDEIND ,offsetComputeNodeElem+nComputeNodeElems))) THEN -! IF ((iSide.GE.(ElemInfo_Shared(ELEM_FIRSTSIDEIND,offsetComputeNodeElem+1)+1)) .AND. & -! (iSide.LE.ElemInfo_Shared(ELEM_LASTSIDEIND ,offsetComputeNodeElem+nComputeNodeElems))) THEN -! nComputeNodeSurfSides = nComputeNodeSurfSides + 1 -! END IF - - ! TODO: Add another check to determine the surface side in halo_eps from current proc. Node-wide halo can become quite large with - ! with 128 procs! - - ! Write local mapping from Side to Surf side. The rank is already correct, the offset must be corrected by the proc offset later - GlobalSide2SurfSideProc(SURF_SIDEID,iSide) = nSurfSidesProc -#if USE_MPI - GlobalSide2SurfSideProc(SURF_RANK ,iSide) = ElemInfo_Shared(ELEM_RANK,SideInfo_Shared(SIDE_ELEMID,iSide)) - ! get global Elem ID - GlobalElemID = SideInfo_Shared(SIDE_ELEMID,iSide) - GlobalElemRank = ElemInfo_Shared(ELEM_RANK,GlobalElemID) - ! running on one node, everything belongs to us - IF (nLeaderGroupProcs.EQ.1) THEN - GlobalSide2SurfSideProc(SURF_LEADER,iSide) = myLeaderGroupRank - ELSE - ! find the compute node - GlobalSide2SurfSideProc(SURF_LEADER,iSide) = INT(GlobalElemRank/nComputeNodeProcessors) - END IF -#else - GlobalSide2SurfSideProc(SURF_RANK ,iSide) = 0 - GlobalSide2SurfSideProc(SURF_LEADER,iSide) = GlobalSide2SurfSideProc(SURF_RANK,iSide) -#endif /*USE_MPI*/ - -#if USE_MPI - ! check if element for this side is on the current compute-node. Alternative version to the check above - IF (GlobalSide2SurfSideProc(SURF_LEADER,iSide).EQ.myLeaderGroupRank) THEN -#endif /*USE_MPI*/ - nComputeNodeSurfSides = nComputeNodeSurfSides + 1 -#if USE_MPI - END IF -#endif /*USE_MPI*/ - END IF ! reflective side -END DO - -! Find CN global number of total surf sides and write Side to Surf Side mapping into shared array -#if USE_MPI -sendbuf = nSurfSidesProc - nComputeNodeSurfSides -recvbuf = 0 -CALL MPI_EXSCAN(sendbuf,recvbuf,1,MPI_INTEGER,MPI_SUM,MPI_COMM_SHARED,iError) -offsetSurfTotalSidesProc = recvbuf -! last proc knows CN total number of BC elems -sendbuf = offsetSurfTotalSidesProc + nSurfSidesProc - nComputeNodeSurfSides -CALL MPI_BCAST(sendbuf,1,MPI_INTEGER,nComputeNodeProcessors-1,MPI_COMM_SHARED,iError) -nComputeNodeSurfTotalSides = sendbuf - -! Find CN global number of local surf sides and write Side to Surf Side mapping into shared array -sendbuf = nComputeNodeSurfSides -recvbuf = 0 -CALL MPI_EXSCAN(sendbuf,recvbuf,1,MPI_INTEGER,MPI_SUM,MPI_COMM_SHARED,iError) -offsetSurfSidesProc = recvbuf -! last proc knows CN total number of BC elems -sendbuf = offsetSurfSidesProc + nComputeNodeSurfSides -CALL MPI_BCAST(sendbuf,1,MPI_INTEGER,nComputeNodeProcessors-1,MPI_COMM_SHARED,iError) -nComputeNodeSurfSides = sendbuf -nComputeNodeSurfTotalSides = nComputeNodeSurfTotalSides + nComputeNodeSurfSides - -! increment SURF_SIDEID by offset -nSurfSidesTmp = 0 -DO iSide = firstSide,lastSide - IF (GlobalSide2SurfSideProc(SURF_SIDEID,iSide).EQ.-1) CYCLE - - ! sort compute-node local sides first - IF (GlobalSide2SurfSideProc(SURF_LEADER,iSide).EQ.myLeaderGroupRank) THEN - nSurfSidesTmp = nSurfSidesTmp + 1 - - GlobalSide2SurfSide(: ,iSide) = GlobalSide2SurfSideProc(:,iSide) - GlobalSide2SurfSide(SURF_SIDEID,iSide) = nSurfSidesTmp + offsetSurfSidesProc - END IF -END DO - -nSurfSidesTmp = 0 -DO iSide = firstSide,lastSide - IF (GlobalSide2SurfSideProc(SURF_SIDEID,iSide).EQ.-1) CYCLE - - ! sampling sides in halo region follow at the end - IF (GlobalSide2SurfSideProc(SURF_LEADER,iSide).NE.myLeaderGroupRank) THEN - nSurfSidesTmp = nSurfSidesTmp + 1 - - GlobalSide2SurfSide(: ,iSide) = GlobalSide2SurfSideProc(:,iSide) - GlobalSide2SurfSide(SURF_SIDEID,iSide) = nSurfSidesTmp + nComputeNodeSurfSides + offsetSurfTotalSidesProc - END IF -END DO -#else -offsetSurfTotalSidesProc = 0 -nComputeNodeSurfTotalSides = nSurfSidesProc -GlobalSide2SurfSide(:,firstSide:lastSide) = GlobalSide2SurfSideProc(:,firstSide:lastSide) -#endif /*USE_MPI*/ - -! Build inverse mapping -#if USE_MPI -CALL Allocate_Shared((/3,nComputeNodeSurfTotalSides/),SurfSide2GlobalSide_Shared_Win,SurfSide2GlobalSide_Shared) -CALL MPI_WIN_LOCK_ALL(0,SurfSide2GlobalSide_Shared_Win,IERROR) -SurfSide2GlobalSide => SurfSide2GlobalSide_Shared - -DO iSide = firstSide,lastSide - IF (GlobalSide2SurfSideProc(SURF_SIDEID,iSide).EQ.-1) CYCLE - - SurfSide2GlobalSide(: ,GlobalSide2SurfSide(SURF_SIDEID,iSide)) = GlobalSide2SurfSide(:,iSide) - SurfSide2GlobalSide(SURF_SIDEID,GlobalSide2SurfSide(SURF_SIDEID,iSide)) = iSide -END DO - -CALL BARRIER_AND_SYNC(GlobalSide2SurfSide_Shared_Win,MPI_COMM_SHARED) -CALL BARRIER_AND_SYNC(SurfSide2GlobalSide_Shared_Win,MPI_COMM_SHARED) -#else -ALLOCATE(SurfSide2GlobalSide(1:1,1:nComputeNodeSurfTotalSides)) -!SurfSide2GlobalSide = SurfSide2GlobalSideProc(:,1:nComputeNodeSurfTotalSides) -DO iSide = firstSide,lastSide - IF (GlobalSide2SurfSide(SURF_SIDEID,iSide).EQ.-1) CYCLE - SurfSide2GlobalSide(SURF_SIDEID,GlobalSide2SurfSide(SURF_SIDEID,iSide)) =iSide -END DO -#endif /*USE_MPI*/ - -! Determine the number of surface output sides (inner BCs are not counted twice and rotationally periodic BCs excluded) -#if USE_MPI -IF (myComputeNodeRank.EQ.0) THEN - nComputeNodeInnerBCs = 0 -#endif /*USE_MPI*/ - nComputeNodeSurfOutputSides = 0 - DO iSurfSide = 1,nComputeNodeSurfSides - GlobalSideID = SurfSide2GlobalSide(SURF_SIDEID,iSurfSide) - ! Check if the surface side has a neighbor (and is therefore an inner BCs) - IF(SideInfo_Shared(SIDE_NBSIDEID,GlobalSideID).GT.0) THEN - ! Abort inner BC + Mortar! (too complex and confusing to implement) - ! This test catches large Mortar sides, i.e., SideInfo_Shared(SIDE_NBELEMID,NonUniqueGlobalSideID) gives the 2 or 4 - ! connecting small Mortar sides. It is assumed that inner BC result in being flagged as a "SurfSide" and therefore are checked - ! here. - IF(SideInfo_Shared(SIDE_LOCALID,GlobalSideID).EQ.-1)THEN - IPWRITE(UNIT_StdOut,'(I12,A,I0)') " NonUniqueGlobalSideID = ",GlobalSideID - IPWRITE(UNIT_StdOut,'(I12,A,I0)') " SideInfo_Shared(SIDE_LOCALID,NonUniqueGlobalSideID) = ",& - SideInfo_Shared(SIDE_LOCALID,GlobalSideID) - IPWRITE(UNIT_StdOut,'(I12,A,I0,A)') " SideInfo_Shared(SIDE_ELEMID,NonUniqueGlobalSideID) = ",& - SideInfo_Shared(SIDE_ELEMID,GlobalSideID)," (GlobalElemID)" - CALL abort(__STAMP__,'Inner BC + Mortar is not implemented!') - END IF - ! Only add the side with the smaller index - NbGlobalSideID = SideInfo_Shared(SIDE_NBSIDEID,GlobalSideID) - IF(GlobalSideID.GT.NbGlobalSideID)THEN -#if USE_MPI - !--- switcheroo check 1 of 2: Non-HALO sides - ! Only required for sampling on the larger NonUniqueGlobalSideID of the two sides of the inner BC - ! Count larger inner BCs as these may have to be sent to a different leader processor - NbGlobalElemID = SideInfo_Shared(SIDE_ELEMID,NbGlobalSideID) - NbElemRank = ElemInfo_Shared(ELEM_RANK,NbGlobalElemID) - NbLeaderID = INT(NbElemRank/nComputeNodeProcessors) - IF(NbLeaderID.NE.INT(myRank/nComputeNodeProcessors))THEN - nComputeNodeInnerBCs(1) = nComputeNodeInnerBCs(1) + 1 - END IF -#endif - CYCLE! Skip sides with the larger index - END IF - END IF - ! Skip rotationally periodic boundary sides for the output - IF(PartBound%TargetBoundCond(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,GlobalSideID))).EQ.PartBound%RotPeriodicBC) CYCLE - ! Skip intermediate planes BCs for the output - IF(PartBound%TargetBoundCond(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,GlobalSideID))).EQ.PartBound%RotPeriodicInterPlaneBC) CYCLE - ! Count the number of output sides - nComputeNodeSurfOutputSides = nComputeNodeSurfOutputSides + 1 - END DO -#if USE_MPI - !--- switcheroo check 2 of 2: HALO sides - ! Count number of inner BC in halo region - ! Only required for sampling on the larger NonUniqueGlobalSideID of the two sides of the inner BC - DO iSurfSide = nComputeNodeSurfSides+1, nComputeNodeSurfTotalSides - GlobalSideID = SurfSide2GlobalSide(SURF_SIDEID,iSurfSide) - ! Check if the surface side has a neighbor (and is therefore an inner BCs) - IF(SideInfo_Shared(SIDE_NBSIDEID,GlobalSideID).GT.0) THEN - ! Only add the side with the smaller index - IF(GlobalSideID.GT.SideInfo_Shared(SIDE_NBSIDEID,GlobalSideID))THEN - ! Count larger inner BCs as these may have to be sent to a different leader processor - nComputeNodeInnerBCs(2) = nComputeNodeInnerBCs(2) + 1 - END IF - END IF - END DO ! iSurfSide = nComputeNodeSurfSides+1, nComputeNodeSurfTotalSides -END IF -#endif - -! free temporary arrays -DEALLOCATE(GlobalSide2SurfSideProc) -!DEALLOCATE(SurfSide2GlobalSideProc) - -! flag if there is at least one surf side on the node (sides in halo region do also count) -SurfOnNode = MERGE(.TRUE.,.FALSE.,nComputeNodeSurfTotalSides.GT.0) +! Flag if there is at least one surf side on the node (sides in halo region do also count) +SurfTotalSideOnNode = MERGE(.TRUE.,.FALSE.,nComputeNodeSurfTotalSides.GT.0) !> Setting the number of sampling (SurfSampSize -> SampWallState) and output (SurfOutputSize -> MacroSurfaceVal) variables !> Optional sampling variables require an additional SampWallIndex (SWI) @@ -449,19 +184,17 @@ SUBROUTINE InitParticleBoundarySampling() !> Leader communication #if USE_MPI -IF (myComputeNodeRank.EQ.0) THEN - CALL InitSurfCommunication() -END IF -! The leaders are synchronized at this point, but behind the other procs. nSurfTotalSides is only required when compiled without +IF (myComputeNodeRank.EQ.0) CALL InitSurfCommunication() +! The leaders are synchronized at this point, but behind the other procs. nGlobalSurfSides is only required when compiled without ! MPI, so perform latency hiding by postponing synchronization #else -mySurfRank = 0 -nSurfTotalSides = nComputeNodeSurfTotalSides -nOutputSides = nComputeNodeSurfOutputSides +mySurfRank = 0 +nGlobalSurfSides = nComputeNodeSurfTotalSides +nGlobalOutputSides = nComputeNodeSurfOutputSides #endif /* USE_MPI */ ! surface sampling array do not need to be allocated if there are no sides within halo_eps range -IF(.NOT.SurfOnNode) RETURN +IF(.NOT.SurfTotalSideOnNode) RETURN !> Allocate the output container ALLOCATE(MacroSurfaceVal(1:SurfOutputSize , 1:nSurfSample , 1:nSurfSample , nComputeNodeSurfOutputSides)) @@ -581,7 +314,7 @@ SUBROUTINE InitParticleBoundarySampling() ALLOCATE(SurfSideArea(1:nSurfSample,1:nSurfSample,1:nComputeNodeSurfTotalSides)) firstSide = 1 -lastSide = nSurfTotalSides +lastSide = nGlobalSurfSides #endif /*USE_MPI*/ #if USE_MPI @@ -612,24 +345,27 @@ SUBROUTINE InitParticleBoundarySampling() ! get global SideID. This contains only nonUniqueSide, no special mortar treatment required SideID = SurfSide2GlobalSide(SURF_SIDEID,iSide) + UseBezierControlPointsForArea = .FALSE. + IF (TrackingMethod.EQ.TRIATRACKING) THEN ElemID = SideInfo_Shared(SIDE_ELEMID ,SideID) CNElemID = GetCNElemID(ElemID) LocSideID = SideInfo_Shared(SIDE_LOCALID,SideID) - area = 0. - xNod = NodeCoords_Shared(1,ElemSideNodeID_Shared(1,LocSideID,CNElemID)+1) - yNod = NodeCoords_Shared(2,ElemSideNodeID_Shared(1,LocSideID,CNElemID)+1) - zNod = NodeCoords_Shared(3,ElemSideNodeID_Shared(1,LocSideID,CNElemID)+1) + IF((Symmetry%Order.NE.3).AND.nSurfSample.GT.1) CALL abort(__STAMP__,'nSurfSample>1 not implemented for this symmetry!') + IF(Symmetry%Order.EQ.3) THEN + ! Check if triangles are used for the calculation of the surface area or not + IF(nSurfSample.GT.1)THEN + ! Do not use triangles + UseBezierControlPointsForArea = .TRUE. + ELSE + xNod(1:3) = NodeCoords_Shared(1:3,ElemSideNodeID_Shared(1,LocSideID,CNElemID)+1) + area = 0. DO TriNum = 1,2 Node1 = TriNum+1 ! normal = cross product of 1-2 and 1-3 for first triangle Node2 = TriNum+2 ! and 1-3 and 1-4 for second triangle - Vector1(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(Node1,LocSideID,CNElemID)+1) - xNod - Vector1(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(Node1,LocSideID,CNElemID)+1) - yNod - Vector1(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(Node1,LocSideID,CNElemID)+1) - zNod - Vector2(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(Node2,LocSideID,CNElemID)+1) - xNod - Vector2(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(Node2,LocSideID,CNElemID)+1) - yNod - Vector2(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(Node2,LocSideID,CNElemID)+1) - zNod + Vector1(1:3) = NodeCoords_Shared(1:3,ElemSideNodeID_Shared(Node1,LocSideID,CNElemID)+1) - xNod(1:3) + Vector2(1:3) = NodeCoords_Shared(1:3,ElemSideNodeID_Shared(Node2,LocSideID,CNElemID)+1) - xNod(1:3) nx = - Vector1(2) * Vector2(3) + Vector1(3) * Vector2(2) !NV (inwards) ny = - Vector1(3) * Vector2(1) + Vector1(1) * Vector2(3) nz = - Vector1(1) * Vector2(2) + Vector1(2) * Vector2(1) @@ -637,13 +373,18 @@ SUBROUTINE InitParticleBoundarySampling() area = area + nVal/2. END DO SurfSideArea(1,1,iSide) = area + END IF ! nSurfSample.GT.1 ELSE IF(Symmetry%Order.EQ.2) THEN SurfSideArea(1,1,iSide) = DSMC_2D_CalcSymmetryArea(LocSideID, CNElemID) ELSE IF(Symmetry%Order.EQ.1) THEN SurfSideArea(1,1,iSide) = DSMC_1D_CalcSymmetryArea(LocSideID, CNElemID) END IF ELSE ! TrackingMethod.NE.TRIATRACKING - ! call here stephens algorithm to compute area + UseBezierControlPointsForArea = .TRUE. + END IF ! TrackingMethod.EQ.TRIATRACKIN + + ! Instead of triangles use Bezier control points (curved or triangle tracking with nSurfSample>1) + IF(UseBezierControlPointsForArea)THEN DO jSample=1,nSurfSample DO iSample=1,nSurfSample area=0. @@ -666,7 +407,8 @@ SUBROUTINE InitParticleBoundarySampling() SurfSideArea(iSample,jSample,iSide) = area END DO ! iSample=1,nSurfSample END DO ! jSample=1,nSurfSample - END IF + END IF ! UseBezierControlPointsForArea + END DO ! iSide = firstSide,lastSide #if USE_MPI @@ -696,12 +438,12 @@ SUBROUTINE InitParticleBoundarySampling() #if USE_MPI ! Delayed synchronization -CALL MPI_BCAST(nSurfTotalSides,1,MPI_INTEGER,0,MPI_COMM_SHARED,iError) +CALL MPI_BCAST(nGlobalSurfSides,1,MPI_INTEGER,0,MPI_COMM_SHARED,iError) CALL MPI_BARRIER(MPI_COMM_SHARED,iError) IF (mySurfRank.EQ.0) THEN #endif - LBWRITE(UNIT_StdOut,'(A,I8)') ' | Number of sampling sides: ' , nSurfTotalSides + LBWRITE(UNIT_StdOut,'(A,I8)') ' | Number of sampling sides: ' , nGlobalSurfSides LBWRITE(UNIT_StdOut,'(A,ES10.4E2)') ' | Surface-Area: ', Area LBWRITE(UNIT_stdOut,'(A)') ' INIT SURFACE SAMPLING DONE' #if USE_MPI @@ -720,7 +462,7 @@ SUBROUTINE CalcSurfaceValues(during_dt_opt) USE MOD_Globals_Vars ,ONLY: StefanBoltzmannConst USE MOD_DSMC_Vars ,ONLY: DSMC USE MOD_Mesh_Vars ,ONLY: MeshFile -USE MOD_Particle_Boundary_Vars ,ONLY: SurfOnNode +USE MOD_Particle_Boundary_Vars ,ONLY: SurfTotalSideOnNode USE MOD_SurfaceModel_Vars ,ONLY: nPorousBC USE MOD_Particle_Boundary_Vars ,ONLY: nSurfSample,CalcSurfaceImpact USE MOD_Particle_Boundary_Vars ,ONLY: SurfSide2GlobalSide, GlobalSide2SurfSide, PartBound @@ -791,7 +533,7 @@ SUBROUTINE CalcSurfaceValues(during_dt_opt) IF(ALMOSTZERO(TimeSample)) RETURN -IF(.NOT.SurfOnNode) RETURN +IF(.NOT.SurfTotalSideOnNode) RETURN #if USE_MPI CALL ExchangeSurfData() @@ -825,6 +567,7 @@ SUBROUTINE CalcSurfaceValues(during_dt_opt) IF(SideInfo_Shared(SIDE_NBSIDEID,GlobalSideID).GT.0) THEN IF(GlobalSideID.LT.SideInfo_Shared(SIDE_NBSIDEID,GlobalSideID)) THEN SurfSideNb = GlobalSide2SurfSide(SURF_SIDEID,SideInfo_Shared(SIDE_NBSIDEID,GlobalSideID)) + ! Add your contribution to my inner BC SampWallState(:,:,:,iSurfSide) = SampWallState(:,:,:,iSurfSide) + SampWallState(:,:,:,SurfSideNb) ELSE CYCLE @@ -982,14 +725,14 @@ SUBROUTINE WriteSurfSampleToHDF5(MeshFileName,OutputTime) USE MOD_MPI_Shared_Vars ,ONLY: mySurfRank USE MOD_SurfaceModel_Vars ,ONLY: nPorousBC USE MOD_Particle_Boundary_Vars ,ONLY: nSurfSample,CalcSurfaceImpact -USE MOD_Particle_Boundary_Vars ,ONLY: nOutputSides +USE MOD_Particle_Boundary_Vars ,ONLY: nGlobalOutputSides USE MOD_Particle_boundary_Vars ,ONLY: nComputeNodeSurfOutputSides,offsetComputeNodeSurfOutputSide USE MOD_Particle_Boundary_Vars ,ONLY: nSurfBC,SurfBCName, PartBound USE MOD_Particle_Boundary_Vars ,ONLY: SurfOutputSize,SurfSpecOutputSize USE MOD_Particle_Boundary_Vars ,ONLY: MacroSurfaceVal,MacroSurfaceSpecVal USE MOD_Particle_Vars ,ONLY: nSpecies #if USE_MPI -USE MOD_Particle_Boundary_Vars ,ONLY: nSurfTotalSides +USE MOD_Particle_Boundary_Vars ,ONLY: nGlobalSurfSides USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_LEADERS_SURF #endif !----------------------------------------------------------------------------------------------------------------------------------! @@ -1017,7 +760,7 @@ SUBROUTINE WriteSurfSampleToHDF5(MeshFileName,OutputTime) CALL MPI_BARRIER(MPI_COMM_LEADERS_SURF,iERROR) ! Return if no sampling sides -IF (nSurfTotalSides .EQ.0) RETURN +IF (nGlobalSurfSides .EQ.0) RETURN #endif /*USE_MPI*/ IF (mySurfRank.EQ.0) THEN @@ -1110,10 +853,11 @@ SUBROUTINE WriteSurfSampleToHDF5(MeshFileName,OutputTime) nVarCount=0 WRITE(H5_Name,'(A)') 'SurfaceData' +! WARNING: Only the sampling leaders write the data to .h5 ASSOCIATE (& nVar2D_Total => INT(nVar2D_Total,IK) , & nSurfSample => INT(nSurfSample,IK) , & - nGlobalSides => INT(nOutputSides,IK) , & + nGlobalSides => INT(nGlobalOutputSides,IK) , & nLocalSides => INT(nComputeNodeSurfOutputSides,IK) , & offsetSurfSide => INT(offsetComputeNodeSurfOutputSide,IK) , & SurfOutputSize => INT(SurfOutputSize,IK) , & @@ -1175,10 +919,10 @@ SUBROUTINE FinalizeParticleBoundarySampling() ! MODULES ! !----------------------------------------------------------------------------------------------------------------------------------! USE MOD_Globals -USE MOD_DSMC_Vars ,ONLY: DSMC +!USE MOD_DSMC_Vars ,ONLY: DSMC USE MOD_Particle_Boundary_Vars -USE MOD_Particle_Vars ,ONLY: WriteMacroSurfaceValues -USE MOD_SurfaceModel_Vars ,ONLY: nPorousBC +!USE MOD_Particle_Vars ,ONLY: WriteMacroSurfaceValues +USE MOD_SurfaceModel_Vars ,ONLY: nPorousBC #if USE_MPI USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_SHARED,MPI_COMM_LEADERS_SURF USE MOD_MPI_Shared @@ -1195,26 +939,14 @@ SUBROUTINE FinalizeParticleBoundarySampling() !=================================================================================================================================== ! Return if nothing was allocated -IF (.NOT.WriteMacroSurfaceValues.AND..NOT.DSMC%CalcSurfaceVal.AND..NOT.(ANY(PartBound%Reactive)).AND..NOT.(nPorousBC.GT.0).AND..NOT.PartBound%UseRotPeriodicBC) RETURN - -! First, free every shared memory window. This requires MPI_BARRIER as per MPI3.1 specification -#if USE_MPI -! Mapping arrays are allocated even if the node does not have sampling surfaces -CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) -CALL UNLOCK_AND_FREE(GlobalSide2SurfSide_Shared_Win) -CALL UNLOCK_AND_FREE(SurfSide2GlobalSide_Shared_Win) -CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) -ADEALLOCATE(GlobalSide2SurfSide_Shared) -ADEALLOCATE(SurfSide2GlobalSide_Shared) -#endif /*USE_MPI*/ +!IF (.NOT.WriteMacroSurfaceValues.AND..NOT.DSMC%CalcSurfaceVal.AND..NOT.(ANY(PartBound%Reactive))) RETURN ! Return if no sampling surfaces on node -IF (.NOT.SurfOnNode) RETURN +IF (.NOT.SurfTotalSideOnNode) RETURN ! First, free every shared memory window. This requires MPI_BARRIER as per MPI3.1 specification #if USE_MPI CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) - CALL UNLOCK_AND_FREE(SampWallState_Shared_Win) CALL UNLOCK_AND_FREE(SurfSideArea_Shared_Win) IF(nPorousBC.GT.0) CALL UNLOCK_AND_FREE(SampWallPumpCapacity_Shared_Win) diff --git a/src/particles/boundary/particle_boundary_tools.f90 b/src/particles/boundary/particle_boundary_tools.f90 index 660189877..27da492c2 100644 --- a/src/particles/boundary/particle_boundary_tools.f90 +++ b/src/particles/boundary/particle_boundary_tools.f90 @@ -26,7 +26,6 @@ MODULE MOD_Particle_Boundary_Tools ! Private Part --------------------------------------------------------------------------------------------------------------------- ! Public Part ---------------------------------------------------------------------------------------------------------------------- PUBLIC :: CalcWallSample -PUBLIC :: SampleImpactProperties PUBLIC :: StoreBoundaryParticleProperties PUBLIC :: GetRadialDistance2D !=================================================================================================================================== @@ -221,7 +220,7 @@ SUBROUTINE SampleImpactProperties(SurfSideID,SpecID,MPF,ETrans,EVib,ERot,EElec,P END SUBROUTINE SampleImpactProperties -SUBROUTINE StoreBoundaryParticleProperties(iPart,SpecID,PartPos,PartTrajectory,SurfaceNormal,iPartBound,mode,MPF_optIN) +SUBROUTINE StoreBoundaryParticleProperties(iPart,SpecID,PartPos,PartTrajectory,SurfaceNormal,iPartBound,mode,MPF_optIN,Velo_optIN) !----------------------------------------------------------------------------------------------------------------------------------! ! Save particle position, velocity and species to PartDataBoundary container for writing to .h5 later !----------------------------------------------------------------------------------------------------------------------------------! @@ -244,6 +243,7 @@ SUBROUTINE StoreBoundaryParticleProperties(iPart,SpecID,PartPos,PartTrajectory,S INTEGER,INTENT(IN) :: mode ! 1: particle impacts on BC (species is stored as positive value) ! 2: particles is emitted from the BC into the simulation domain (species is stored as negative value) REAL,INTENT(IN),OPTIONAL :: MPF_optIN ! Supply the MPF in special cases +REAL,INTENT(IN),OPTIONAL :: Velo_optIN(1:3) ! Supply the velocity in special cases !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES REAL :: MPF @@ -291,7 +291,11 @@ SUBROUTINE StoreBoundaryParticleProperties(iPart,SpecID,PartPos,PartTrajectory,S END IF PartStateBoundary(1:3,iMax) = PartPos - PartStateBoundary(4:6,iMax) = PartState(4:6,iPart) + IF(PRESENT(Velo_optIN))THEN + PartStateBoundary(4:6,iMax) = Velo_optIN + ELSE + PartStateBoundary(4:6,iMax) = PartState(4:6,iPart) + END IF ! PRESENT(Velo_optIN) ! Mode 1: store normal species ID, mode 2: store negative species ID (special analysis of emitted particles in/from volume/surface) IF(mode.EQ.1)THEN PartStateBoundary(7 ,iMax) = REAL(SpecID) diff --git a/src/particles/boundary/particle_boundary_vars.f90 b/src/particles/boundary/particle_boundary_vars.f90 index d799fb292..be50982e1 100644 --- a/src/particles/boundary/particle_boundary_vars.f90 +++ b/src/particles/boundary/particle_boundary_vars.f90 @@ -17,6 +17,7 @@ MODULE MOD_Particle_Boundary_Vars !=================================================================================================================================== ! MODULES #if USE_MPI +USE MOD_Globals USE mpi #endif /*USE_MPI*/ ! IMPLICIT VARIABLE HANDLING @@ -24,7 +25,7 @@ MODULE MOD_Particle_Boundary_Vars PUBLIC SAVE -LOGICAL :: SurfOnNode +LOGICAL :: SurfTotalSideOnNode INTEGER :: SurfSampSize !> Energy + Force + nSpecies INTEGER :: SurfOutputSize !> Energy + Force + nSpecies INTEGER :: SurfSpecOutputSize !> Energy + Force + nSpecies @@ -32,11 +33,11 @@ MODULE MOD_Particle_Boundary_Vars REAL,ALLOCPOINT,DIMENSION(:,:,:) :: BoundaryWallTemp !> Wall Temperature for Adaptive Case ! ==================================================================== ! Mesh info -INTEGER :: nSurfTotalSides -INTEGER :: nOutputSides +INTEGER :: nGlobalSurfSides +INTEGER :: nGlobalOutputSides INTEGER :: nComputeNodeSurfSides !> Number of surface sampling sides on compute node -INTEGER :: nComputeNodeSurfOutputSides !> Number of output surface sampling sides on compute node (inner BCs only counted once) +INTEGER :: nComputeNodeSurfOutputSides !> Number of output surface sampling sides on compute node (inner BCs only counted once and rotationally periodic BCs excluded) INTEGER :: nComputeNodeSurfTotalSides !> Number of surface sampling sides on compute node (including halo region) INTEGER :: offsetComputeNodeSurfSide !> elem offset of compute-node root INTEGER :: offsetComputeNodeSurfOutputSide !> elem offset of compute-node root @@ -124,6 +125,8 @@ MODULE MOD_Particle_Boundary_Vars ! ==================================================================== ! Rotational periodic sides +INTEGER :: nRotPeriodicSides ! Number of rotational periodic sides on a compute node +INTEGER :: MaxNumRotPeriodicNeigh ! Maximum number of rotationally periodic neighbours INTEGER,ALLOCPOINT,DIMENSION(:) :: NumRotPeriodicNeigh ! Number of adjacent Neigbours sites in rotational periodic BC INTEGER,ALLOCPOINT,DIMENSION(:,:) :: RotPeriodicSideMapping ! Mapping between rotational periodic sides. INTEGER,ALLOCPOINT,DIMENSION(:) :: SurfSide2RotPeriodicSide ! Mapping between surf side and periodic sides. @@ -155,70 +158,23 @@ MODULE MOD_Particle_Boundary_Vars REAL,ALLOCATABLE :: XiEQ_SurfSample(:) ! position of XiEQ_SurfSample REAL :: dXiEQ_SurfSample ! deltaXi in [-1,1] INTEGER :: OffSetSurfSide ! offset of local surf side -INTEGER :: OffSetInnerSurfSide ! offset of local inner surf side INTEGER :: nSurfBC ! number of surface side BCs CHARACTER(LEN=255),ALLOCATABLE :: SurfBCName(:) ! names of belonging surface BC #if USE_MPI -INTEGER,ALLOCATABLE :: OffSetSurfSideMPI(:) ! integer offset for particle boundary sampling -INTEGER,ALLOCATABLE :: OffSetInnerSurfSideMPI(:) ! integer offset for particle boundary sampling (innerBC) INTEGER :: nComputeNodeInnerBCs(2) ! Number of inner BCs with a larger global side ID on node #endif /*USE_MPI*/ #if USE_MPI -TYPE tSurfaceSendList - INTEGER :: NativeProcID - INTEGER,ALLOCATABLE :: SendList(:) ! list containing surfsideid of sides to send to proc - INTEGER,ALLOCATABLE :: RecvList(:) ! list containing surfsideid of sides to recv from proc - - INTEGER,ALLOCATABLE :: SurfDistSendList(:) ! list containing surfsideid of sides to send to proc - INTEGER,ALLOCATABLE :: SurfDistRecvList(:) ! list containing surfsideid of sides to recv from proc - INTEGER,ALLOCATABLE :: H2OSendList(:) ! list containing surfsideid of sides to send to proc - INTEGER,ALLOCATABLE :: H2ORecvList(:) ! list containing surfsideid of sides to recv from proc - INTEGER,ALLOCATABLE :: O2HSendList(:) ! list containing surfsideid of sides to send to proc - INTEGER,ALLOCATABLE :: O2HRecvList(:) ! list containing surfsideid of sides to recv from proc - +TYPE tMPIGROUP + INTEGER :: UNICATOR=MPI_COMM_NULL !< MPI communicator for surface sides (including sides inside the halo region) + INTEGER :: nProcs !< number of MPI processes for particles + INTEGER :: MyRank !< MyRank within communicator END TYPE +TYPE (tMPIGROUP) :: SurfCOMM #endif /*USE_MPI*/ - -TYPE tSurfaceCOMM - LOGICAL :: MPIRoot ! if root of mpi communicator - INTEGER :: MyRank ! local rank in new group - INTEGER :: nProcs ! number of processes - LOGICAL :: MPIOutputRoot ! if root of mpi communicator - INTEGER :: MyOutputRank ! local rank in new group - INTEGER :: nOutputProcs ! number of output processes -#if USE_MPI - LOGICAL :: InnerBCs ! are there InnerSides with reflective properties - INTEGER :: COMM=MPI_COMM_NULL ! communicator - INTEGER :: nMPINeighbors ! number of processes to communicate with - TYPE(tSurfaceSendList),ALLOCATABLE :: MPINeighbor(:) ! list containing all mpi neighbors - INTEGER :: OutputCOMM=MPI_COMM_NULL ! communicator for output -#endif /*USE_MPI*/ -END TYPE -TYPE (tSurfaceCOMM) :: SurfCOMM - -TYPE tSurfaceMesh - INTEGER :: SampSize ! integer of sampsize - INTEGER :: ReactiveSampSize ! additional sample size on the surface due to use of - ! reactive surface modelling (reactions, liquid, etc.) - LOGICAL :: SurfOnProc ! flag if reflective boundary condition is on proc - INTEGER :: nSides ! Number of Sides on Surface (reflective) - INTEGER :: nBCSides ! Number of OuterSides with Surface (reflective) properties - INTEGER :: nInnerSides ! Number of InnerSides with Surface (reflective) properties - INTEGER :: nOutputSides ! Number of surfaces that are assigned to an MPI rank for - ! surface sampling (MacroSurfaceVal and MacroSurfaceSpecVal) - ! and output to .h5 (SurfData) purposes: - ! nOutputSides = bcsides + maser_innersides - !INTEGER :: nTotalSides ! Number of Sides on Surface incl. HALO sides - INTEGER :: nGlobalSides ! Global number of Sides on Surfaces (reflective) - INTEGER,ALLOCATABLE :: SideIDToSurfID(:) ! Mapping of side ID to surface side ID (reflective) - REAL, ALLOCATABLE :: SurfaceArea(:,:,:) ! Area of Surface - INTEGER,ALLOCATABLE :: SurfIDToSideID(:) ! Mapping of surface side ID (reflective) to side ID - INTEGER,ALLOCATABLE :: innerBCSideToHaloMap(:) ! map of inner BC ID on slave side to corresp. HaloSide -END TYPE - -TYPE (tSurfaceMesh) :: SurfMesh - +!----------------------------------------------------------------------------------------------------------------------------------- +! Porous BC +!----------------------------------------------------------------------------------------------------------------------------------- INTEGER :: nPorousSides ! Number of porous sides per compute node INTEGER,ALLOCPOINT :: MapSurfSideToPorousSide_Shared(:) ! Mapping of surface side to porous side INTEGER,ALLOCPOINT :: PorousBCInfo_Shared(:,:) ! Info and mappings for porous BCs [1:3,1:nPorousSides] @@ -244,13 +200,13 @@ MODULE MOD_Particle_Boundary_Vars ! REAL variable since the particle weight is used ! 1: Impinging particles ! 2: Deleted particles - +!----------------------------------------------------------------------------------------------------------------------------------- +! Particle Boundary +!----------------------------------------------------------------------------------------------------------------------------------- TYPE tPartBoundary INTEGER :: OpenBC = 1 ! = 1 (s.u.) Boundary Condition Integer Definition INTEGER :: ReflectiveBC = 2 ! = 2 (s.u.) Boundary Condition Integer Definition INTEGER :: PeriodicBC = 3 ! = 3 (s.u.) Boundary Condition Integer Definition - INTEGER :: SimpleAnodeBC = 4 ! = 4 (s.u.) Boundary Condition Integer Definition - INTEGER :: SimpleCathodeBC = 5 ! = 5 (s.u.) Boundary Condition Integer Definition INTEGER :: RotPeriodicBC = 6 ! = 6 (s.u.) Boundary Condition Integer Definition INTEGER :: RotPeriodicInterPlaneBC = 7 ! = 7 (s.u.) Boundary Condition Integer Definition INTEGER :: SymmetryBC = 10 ! = 10 (s.u.) Boundary Condition Integer Definition @@ -274,6 +230,12 @@ MODULE MOD_Particle_Boundary_Vars INTEGER , ALLOCATABLE :: TempGradDir(:) ! Linear and rotational wall velocity REAL , ALLOCATABLE :: WallVelo(:,:) + REAL , ALLOCATABLE :: PhotonEnACC(:) + REAL , ALLOCATABLE :: PhotonSEEYield(:) + REAL , ALLOCATABLE :: PhotonSEEWorkFunction(:) + REAL , ALLOCATABLE :: PhotonSEEMacroParticleFactor(:) + INTEGER , ALLOCATABLE :: PhotonSEEElectronSpecies(:) + LOGICAL , ALLOCATABLE :: PhotonSpecularReflection(:) LOGICAL , ALLOCATABLE :: RotVelo(:) ! Flag for rotating walls REAL , ALLOCATABLE :: RotOmega(:,:) ! Angular velocity ! Species swap BCs @@ -312,7 +274,7 @@ MODULE MOD_Particle_Boundary_Vars INTEGER , ALLOCATABLE :: AssociatedPlane(:) ! Link between both coressponding intermediate planes INTEGER , ALLOCATABLE :: nSidesOnInterPlane(:) ! Number of Sides on intermediate plane REAL , ALLOCATABLE :: NormalizedRadiusDir(:,:) ! Normalized vector in radius direction that is used to - ! calculate a random position on same radius within the + ! calculate a random position on same radius within the ! rot periodic segment REAL , ALLOCATABLE :: RotAxisPosition(:) ! Position of inter plane at rotation axis REAL , ALLOCATABLE :: AngleRatioOfInterPlanes(:) ! Ratio of rotation angles for the intermediate planes @@ -324,13 +286,11 @@ MODULE MOD_Particle_Boundary_Vars INTEGER :: nPartBound ! number of particle boundaries TYPE(tPartBoundary) :: PartBound ! Boundary Data for Particles - +!----------------------------------------------------------------------------------------------------------------------------------- ! Boundary particle output -LOGICAL :: DoBoundaryParticleOutputHDF5 ! Flag set automatically if particles crossing specific -! ! boundaries are to be saved to .h5 (position of intersection, -! ! velocity, species, internal energies) -REAL, ALLOCATABLE :: PartStateBoundary(:,:) ! (1:11,1:NParts) 1st index: x,y,z,vx,vy,vz,SpecID,Ekin,MPF,time,impact angle, -! ! BCindex +LOGICAL :: DoBoundaryParticleOutputHDF5 ! Flag set automatically if particles crossing specific boundaries are to be saved to .h5 (position of intersection, velocity, species, internal energies) +LOGICAL :: DoBoundaryParticleOutputRay ! User-defined flag to output surface SEE or volume ionization emission particles to .h5 based on the ray tracing model +REAL, ALLOCATABLE :: PartStateBoundary(:,:) ! (1:11,1:NParts) 1st index: x,y,z,vx,vy,vz,SpecID,Ekin,MPF,time,impact angle, BCindex ! ! 2nd index: 1 to number of boundary-crossed particles INTEGER, PARAMETER :: nVarPartStateBoundary=11 INTEGER :: PartStateBoundaryVecLength ! Number of boundary-crossed particles diff --git a/src/particles/dsmc/dsmc_ambipolardiff.f90 b/src/particles/dsmc/dsmc_ambipolardiff.f90 index bc0bd4754..0d1201a72 100644 --- a/src/particles/dsmc/dsmc_ambipolardiff.f90 +++ b/src/particles/dsmc/dsmc_ambipolardiff.f90 @@ -80,7 +80,7 @@ SUBROUTINE AD_SetInitElectronVelo(FractNbr,iInit,NbrOfParticle) USE MOD_Particle_Vars USE MOD_Globals_Vars ,ONLY: BoltzmannConst USE MOD_part_emission_tools ,ONLY: CalcVelocity_maxwell_lpn -USE MOD_part_tools ,ONLY: BuildTransGaussNums +USE MOD_part_tools ,ONLY: BuildTransGaussNums, GetNextFreePosition USE MOD_DSMC_Vars ,ONLY: DSMC, AmbipolElecVelo ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -117,33 +117,27 @@ SUBROUTINE AD_SetInitElectronVelo(FractNbr,iInit,NbrOfParticle) SELECT CASE(TRIM(velocityDistribution)) CASE('constant') DO i = 1,NbrOfParticle - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) - IF (PositionNbr.GT.0) THEN - IF (ALLOCATED(AmbipolElecVelo(PositionNbr)%ElecVelo)) DEALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo) - ALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo(3)) - AmbipolElecVelo(PositionNbr)%ElecVelo(1:3) = VeloVecIC(1:3) * VeloIC - END IF + PositionNbr = GetNextFreePosition(i) + IF (ALLOCATED(AmbipolElecVelo(PositionNbr)%ElecVelo)) DEALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo) + ALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo(3)) + AmbipolElecVelo(PositionNbr)%ElecVelo(1:3) = VeloVecIC(1:3) * VeloIC END DO CASE('maxwell_lpn') DO i = 1,NbrOfParticle - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) - IF (PositionNbr.GT.0) THEN - CALL CalcVelocity_maxwell_lpn(DSMC%AmbiDiffElecSpec, Vec3D, Temperature=Species(FractNbr)%Init(iInit)%MWTemperatureIC) - IF (ALLOCATED(AmbipolElecVelo(PositionNbr)%ElecVelo)) DEALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo) - ALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo(3)) - AmbipolElecVelo(PositionNbr)%ElecVelo(1:3) = VeloIC *VeloVecIC(1:3) + Vec3D(1:3) - END IF + PositionNbr = GetNextFreePosition(i) + CALL CalcVelocity_maxwell_lpn(DSMC%AmbiDiffElecSpec, Vec3D, Temperature=Species(FractNbr)%Init(iInit)%MWTemperatureIC) + IF (ALLOCATED(AmbipolElecVelo(PositionNbr)%ElecVelo)) DEALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo) + ALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo(3)) + AmbipolElecVelo(PositionNbr)%ElecVelo(1:3) = VeloIC *VeloVecIC(1:3) + Vec3D(1:3) END DO CASE('maxwell') CALL BuildTransGaussNums(NbrOfParticle, iRanPart) maxwellfac = SQRT(BoltzmannConst*Species(FractNbr)%Init(iInit)%MWTemperatureIC/Species(DSMC%AmbiDiffElecSpec)%MassIC) DO i = 1,NbrOfParticle - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) - IF (PositionNbr.GT.0) THEN - IF (ALLOCATED(AmbipolElecVelo(PositionNbr)%ElecVelo)) DEALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo) - ALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo(3)) - AmbipolElecVelo(PositionNbr)%ElecVelo(1:3) = VeloIC *VeloVecIC(1:3) + iRanPart(1:3,i)*maxwellfac - END IF + PositionNbr = GetNextFreePosition(i) + IF (ALLOCATED(AmbipolElecVelo(PositionNbr)%ElecVelo)) DEALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo) + ALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo(3)) + AmbipolElecVelo(PositionNbr)%ElecVelo(1:3) = VeloIC *VeloVecIC(1:3) + iRanPart(1:3,i)*maxwellfac END DO CASE DEFAULT CALL abort(& @@ -166,6 +160,7 @@ SUBROUTINE AD_SetSFElectronVelo(iSpec,iSFIon,iSample,jSample,iSide,BCSideID,Side USE MOD_Particle_Surfaces, ONLY : CalcNormAndTangBezier USE MOD_Particle_Sampling_Vars ,ONLY: AdaptBCMapElemToSample, AdaptBCMacroVal USE MOD_DSMC_Vars ,ONLY: AmbiPolarSFMapping, AmbipolElecVelo, DSMC +USE MOD_Part_Tools ,ONLY: GetNextFreePosition ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -256,31 +251,29 @@ SUBROUTINE AD_SetSFElectronVelo(iSpec,iSFIon,iSample,jSample,iSide,BCSideID,Side iPart = 0 DO i = NbrOfParticle-PartIns+1,NbrOfParticle iPart = iPart + 1 - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) - IF (PositionNbr .NE. 0) THEN - ! In case of side-normal velocities: calc n-vector at particle position, xi was saved in PartState(4:5) - IF (Species(DSMC%AmbiDiffElecSpec)%Surfaceflux(iSF)%VeloIsNormal .AND. TriaSurfaceFlux) THEN - vec_nIn(1:3) = SurfMeshSubSideData(iSample,jSample,BCSideID)%vec_nIn(1:3) - vec_t1(1:3) = 0. !dummy - vec_t2(1:3) = 0. !dummy - ELSE IF (Species(DSMC%AmbiDiffElecSpec)%Surfaceflux(iSF)%VeloIsNormal) THEN - ! CALL CalcNormAndTangBezier( nVec=vec_nIn(1:3),xi=PartState(4,PositionNbr),eta=PartState(5,PositionNbr),SideID=SideID ) - CALL CalcNormAndTangBezier( nVec=vec_nIn(1:3),xi=particle_xis(2*(iPart-1)+1),eta=particle_xis(2*(iPart-1)+2),SideID=SideID ) - vec_nIn(1:3) = -vec_nIn(1:3) - vec_t1(1:3) = 0. !dummy - vec_t2(1:3) = 0. !dummy - ELSE - vec_nIn(1:3) = VeloVecIC(1:3) - END IF !VeloIsNormal - ! Build complete velo-vector - Vec3D(1:3) = vec_nIn(1:3) * Species(DSMC%AmbiDiffElecSpec)%Surfaceflux(iSF)%VeloIC - ! PartState(4:6,PositionNbr) = Vec3D(1:3) - IF (PositionNbr.GT.0) THEN - IF (ALLOCATED(AmbipolElecVelo(PositionNbr)%ElecVelo)) DEALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo) - ALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo(3)) - AmbipolElecVelo(PositionNbr)%ElecVelo(1:3) = Vec3D(1:3) - END IF - END IF !PositionNbr .NE. 0 + PositionNbr = GetNextFreePosition(i) + ! In case of side-normal velocities: calc n-vector at particle position, xi was saved in PartState(4:5) + IF (Species(DSMC%AmbiDiffElecSpec)%Surfaceflux(iSF)%VeloIsNormal .AND. TriaSurfaceFlux) THEN + vec_nIn(1:3) = SurfMeshSubSideData(iSample,jSample,BCSideID)%vec_nIn(1:3) + vec_t1(1:3) = 0. !dummy + vec_t2(1:3) = 0. !dummy + ELSE IF (Species(DSMC%AmbiDiffElecSpec)%Surfaceflux(iSF)%VeloIsNormal) THEN + ! CALL CalcNormAndTangBezier( nVec=vec_nIn(1:3),xi=PartState(4,PositionNbr),eta=PartState(5,PositionNbr),SideID=SideID ) + CALL CalcNormAndTangBezier( nVec=vec_nIn(1:3),xi=particle_xis(2*(iPart-1)+1),eta=particle_xis(2*(iPart-1)+2),SideID=SideID ) + vec_nIn(1:3) = -vec_nIn(1:3) + vec_t1(1:3) = 0. !dummy + vec_t2(1:3) = 0. !dummy + ELSE + vec_nIn(1:3) = VeloVecIC(1:3) + END IF !VeloIsNormal + ! Build complete velo-vector + Vec3D(1:3) = vec_nIn(1:3) * Species(DSMC%AmbiDiffElecSpec)%Surfaceflux(iSF)%VeloIC + ! PartState(4:6,PositionNbr) = Vec3D(1:3) + IF (PositionNbr.GT.0) THEN + IF (ALLOCATED(AmbipolElecVelo(PositionNbr)%ElecVelo)) DEALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo) + ALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo(3)) + AmbipolElecVelo(PositionNbr)%ElecVelo(1:3) = Vec3D(1:3) + END IF END DO !i = ...NbrOfParticle CASE('maxwell','maxwell_lpn') !-- determine envelope for most efficient ARM [Garcia and Wagner 2006, JCP217-2] @@ -306,151 +299,145 @@ SUBROUTINE AD_SetSFElectronVelo(iSpec,iSFIon,iSample,jSample,iSide,BCSideID,Side iPart = 0 DO i = NbrOfParticle-PartIns+1,NbrOfParticle iPart = iPart + 1 - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) - IF (PositionNbr .NE. 0) THEN - !-- 0a.: In case of side-normal velocities: calc n-/t-vectors at particle position, xi was saved in PartState(4:5) - IF (Species(DSMC%AmbiDiffElecSpec)%Surfaceflux(iSF)%VeloIsNormal .AND. TriaSurfaceFlux) THEN - vec_nIn(1:3) = SurfMeshSubSideData(iSample,jSample,BCSideID)%vec_nIn(1:3) - vec_t1(1:3) = SurfMeshSubSideData(iSample,jSample,BCSideID)%vec_t1(1:3) - vec_t2(1:3) = SurfMeshSubSideData(iSample,jSample,BCSideID)%vec_t2(1:3) - ELSE IF (Species(DSMC%AmbiDiffElecSpec)%Surfaceflux(iSF)%VeloIsNormal) THEN - ! CALL CalcNormAndTangBezier( nVec=vec_nIn(1:3),tang1=vec_t1(1:3),tang2=vec_t2(1:3) & - ! ,xi=PartState(4,PositionNbr),eta=PartState(5,PositionNbr),SideID=SideID ) - CALL CalcNormAndTangBezier( nVec=vec_nIn(1:3),tang1=vec_t1(1:3),tang2=vec_t2(1:3) & - ,xi=particle_xis(2*(iPart-1)+1),eta=particle_xis(2*(iPart-1)+2),SideID=SideID ) - vec_nIn(1:3) = -vec_nIn(1:3) - END IF !VeloIsNormal - !-- 1.: determine zstar (initial generation of potentially too many RVu is for needed indentities of RVu used multiple times! - SELECT CASE(envelope) - CASE(0) - CALL RANDOM_NUMBER(RandVal1) - zstar = -SQRT(-LOG(RandVal1)) - CASE(1) - DO - CALL RANDOM_NUMBER(RandVal2) - zstar = -SQRT(a*a-LOG(RandVal2(1))) - IF ( -(a-zstar)/zstar .GT. RandVal2(2)) THEN + PositionNbr = GetNextFreePosition(i) + !-- 0a.: In case of side-normal velocities: calc n-/t-vectors at particle position, xi was saved in PartState(4:5) + IF (Species(DSMC%AmbiDiffElecSpec)%Surfaceflux(iSF)%VeloIsNormal .AND. TriaSurfaceFlux) THEN + vec_nIn(1:3) = SurfMeshSubSideData(iSample,jSample,BCSideID)%vec_nIn(1:3) + vec_t1(1:3) = SurfMeshSubSideData(iSample,jSample,BCSideID)%vec_t1(1:3) + vec_t2(1:3) = SurfMeshSubSideData(iSample,jSample,BCSideID)%vec_t2(1:3) + ELSE IF (Species(DSMC%AmbiDiffElecSpec)%Surfaceflux(iSF)%VeloIsNormal) THEN + ! CALL CalcNormAndTangBezier( nVec=vec_nIn(1:3),tang1=vec_t1(1:3),tang2=vec_t2(1:3) & + ! ,xi=PartState(4,PositionNbr),eta=PartState(5,PositionNbr),SideID=SideID ) + CALL CalcNormAndTangBezier( nVec=vec_nIn(1:3),tang1=vec_t1(1:3),tang2=vec_t2(1:3) & + ,xi=particle_xis(2*(iPart-1)+1),eta=particle_xis(2*(iPart-1)+2),SideID=SideID ) + vec_nIn(1:3) = -vec_nIn(1:3) + END IF !VeloIsNormal + !-- 1.: determine zstar (initial generation of potentially too many RVu is for needed indentities of RVu used multiple times! + SELECT CASE(envelope) + CASE(0) + CALL RANDOM_NUMBER(RandVal1) + zstar = -SQRT(-LOG(RandVal1)) + CASE(1) + DO + CALL RANDOM_NUMBER(RandVal2) + zstar = -SQRT(a*a-LOG(RandVal2(1))) + IF ( -(a-zstar)/zstar .GT. RandVal2(2)) THEN + EXIT + END IF + END DO + CASE(2) + z = 0.5*(a-SQRT(a*a+2.)) + beta = a-(1.0-a)*(a-z) + DO + CALL RANDOM_NUMBER(RandVal3) + IF (EXP(-(beta*beta))/(EXP(-(beta*beta))+2.0*(a-z)*(a-beta)*EXP(-(z*z))).GT.RandVal3(1)) THEN + zstar=-SQRT(beta*beta-LOG(RandVal3(2))) + IF ( -(a-zstar)/zstar .GT. RandVal3(3)) THEN EXIT END IF - END DO - CASE(2) - z = 0.5*(a-SQRT(a*a+2.)) - beta = a-(1.0-a)*(a-z) - DO - CALL RANDOM_NUMBER(RandVal3) - IF (EXP(-(beta*beta))/(EXP(-(beta*beta))+2.0*(a-z)*(a-beta)*EXP(-(z*z))).GT.RandVal3(1)) THEN - zstar=-SQRT(beta*beta-LOG(RandVal3(2))) - IF ( -(a-zstar)/zstar .GT. RandVal3(3)) THEN - EXIT - END IF - ELSE - zstar=beta+(a-beta)*RandVal3(2) - IF ( (a-zstar)/(a-z)*EXP(z*z-(zstar*zstar)) .GT. RandVal3(3)) THEN - EXIT - END IF + ELSE + zstar=beta+(a-beta)*RandVal3(2) + IF ( (a-zstar)/(a-z)*EXP(z*z-(zstar*zstar)) .GT. RandVal3(3)) THEN + EXIT END IF - END DO - CASE(3) - DO - CALL RANDOM_NUMBER(RandVal3) - u = RandVal3(1) - IF ( a*SQRT(PI)/(a*SQRT(PI)+1+a*a) .GT. u) THEN + END IF + END DO + CASE(3) + DO + CALL RANDOM_NUMBER(RandVal3) + u = RandVal3(1) + IF ( a*SQRT(PI)/(a*SQRT(PI)+1+a*a) .GT. u) THEN ! IF (.NOT.DoZigguratSampling) THEN !polar method - IF (RandN_in_Mem) THEN !reusing second RandN form previous polar method - RandN = RandN_save - RandN_in_Mem=.FALSE. - ELSE - Velosq = 2 - DO WHILE ((Velosq .GE. 1.) .OR. (Velosq .EQ. 0.)) - CALL RANDOM_NUMBER(RandVal2) - Velo1 = 2.*RandVal2(1) - 1. - Velo2 = 2.*RandVal2(2) - 1. - Velosq = Velo1**2 + Velo2**2 - END DO - RandN = Velo1*SQRT(-2*LOG(Velosq)/Velosq) - RandN_save = Velo2*SQRT(-2*LOG(Velosq)/Velosq) - RandN_in_Mem=.TRUE. - END IF + IF (RandN_in_Mem) THEN !reusing second RandN form previous polar method + RandN = RandN_save + RandN_in_Mem=.FALSE. + ELSE + Velosq = 2 + DO WHILE ((Velosq .GE. 1.) .OR. (Velosq .EQ. 0.)) + CALL RANDOM_NUMBER(RandVal2) + Velo1 = 2.*RandVal2(1) - 1. + Velo2 = 2.*RandVal2(2) - 1. + Velosq = Velo1**2 + Velo2**2 + END DO + RandN = Velo1*SQRT(-2*LOG(Velosq)/Velosq) + RandN_save = Velo2*SQRT(-2*LOG(Velosq)/Velosq) + RandN_in_Mem=.TRUE. + END IF ! ELSE !ziggurat method ! RandN=rnor() ! END IF - zstar = -1./SQRT(2.)*ABS(RandN) - EXIT - ELSE IF ( (a*SQRT(PI)+1.)/(a*SQRT(PI)+1+a*a) .GT. u) THEN - zstar = -SQRT(-LOG(RandVal3(2))) + zstar = -1./SQRT(2.)*ABS(RandN) + EXIT + ELSE IF ( (a*SQRT(PI)+1.)/(a*SQRT(PI)+1+a*a) .GT. u) THEN + zstar = -SQRT(-LOG(RandVal3(2))) + EXIT + ELSE + zstar = (1.0-SQRT(RandVal3(2)))*a + IF (EXP(-(zstar*zstar)).GT.RandVal3(3)) THEN EXIT - ELSE - zstar = (1.0-SQRT(RandVal3(2)))*a - IF (EXP(-(zstar*zstar)).GT.RandVal3(3)) THEN - EXIT - END IF END IF - END DO - CASE(4) - DO - CALL RANDOM_NUMBER(RandVal3) - IF (1.0/(2.0*a*SQRT(PI)+1.0).GT.RandVal3(1)) THEN - zstar=-SQRT(-LOG(RandVal3(2))) - ELSE + END IF + END DO + CASE(4) + DO + CALL RANDOM_NUMBER(RandVal3) + IF (1.0/(2.0*a*SQRT(PI)+1.0).GT.RandVal3(1)) THEN + zstar=-SQRT(-LOG(RandVal3(2))) + ELSE ! IF (.NOT.DoZigguratSampling) THEN !polar method - IF (RandN_in_Mem) THEN !reusing second RandN form previous polar method - RandN = RandN_save - RandN_in_Mem=.FALSE. - ELSE - Velosq = 2 - DO WHILE ((Velosq .GE. 1.) .OR. (Velosq .EQ. 0.)) - CALL RANDOM_NUMBER(RandVal2) - Velo1 = 2.*RandVal2(1) - 1. - Velo2 = 2.*RandVal2(2) - 1. - Velosq = Velo1**2 + Velo2**2 - END DO - RandN = Velo1*SQRT(-2*LOG(Velosq)/Velosq) - RandN_save = Velo2*SQRT(-2*LOG(Velosq)/Velosq) - RandN_in_Mem=.TRUE. - END IF + IF (RandN_in_Mem) THEN !reusing second RandN form previous polar method + RandN = RandN_save + RandN_in_Mem=.FALSE. + ELSE + Velosq = 2 + DO WHILE ((Velosq .GE. 1.) .OR. (Velosq .EQ. 0.)) + CALL RANDOM_NUMBER(RandVal2) + Velo1 = 2.*RandVal2(1) - 1. + Velo2 = 2.*RandVal2(2) - 1. + Velosq = Velo1**2 + Velo2**2 + END DO + RandN = Velo1*SQRT(-2*LOG(Velosq)/Velosq) + RandN_save = Velo2*SQRT(-2*LOG(Velosq)/Velosq) + RandN_in_Mem=.TRUE. + END IF ! ELSE !ziggurat method ! RandN=rnor() ! END IF - zstar = 1./SQRT(2.)*RandN - END IF - IF ( (a-zstar)/a .GT. RandVal3(3)) THEN - EXIT - END IF - END DO - CASE DEFAULT - CALL abort(__STAMP__,'ERROR in SurfaceFlux: Wrong envelope in SetSurfacefluxVelocities!') - END SELECT - !-- 2.: sample normal directions and build complete velo-vector - Vec3D(1:3) = vec_nIn(1:3) * SQRT(2.*BoltzmannConst*T/Species(DSMC%AmbiDiffElecSpec)%MassIC)*(a-zstar) + zstar = 1./SQRT(2.)*RandN + END IF + IF ( (a-zstar)/a .GT. RandVal3(3)) THEN + EXIT + END IF + END DO + CASE DEFAULT + CALL abort(__STAMP__,'ERROR in SurfaceFlux: Wrong envelope in SetSurfacefluxVelocities!') + END SELECT + !-- 2.: sample normal directions and build complete velo-vector + Vec3D(1:3) = vec_nIn(1:3) * SQRT(2.*BoltzmannConst*T/Species(DSMC%AmbiDiffElecSpec)%MassIC)*(a-zstar) ! IF (.NOT.DoZigguratSampling) THEN !polar method - Velosq = 2 - DO WHILE ((Velosq .GE. 1.) .OR. (Velosq .EQ. 0.)) - CALL RANDOM_NUMBER(RandVal2) - Velo1 = 2.*RandVal2(1) - 1. - Velo2 = 2.*RandVal2(2) - 1. - Velosq = Velo1**2 + Velo2**2 - END DO - Velo1 = Velo1*SQRT(-2*LOG(Velosq)/Velosq) - Velo2 = Velo2*SQRT(-2*LOG(Velosq)/Velosq) + Velosq = 2 + DO WHILE ((Velosq .GE. 1.) .OR. (Velosq .EQ. 0.)) + CALL RANDOM_NUMBER(RandVal2) + Velo1 = 2.*RandVal2(1) - 1. + Velo2 = 2.*RandVal2(2) - 1. + Velosq = Velo1**2 + Velo2**2 + END DO + Velo1 = Velo1*SQRT(-2*LOG(Velosq)/Velosq) + Velo2 = Velo2*SQRT(-2*LOG(Velosq)/Velosq) ! ELSE !ziggurat method ! Velo1=rnor() ! Velo2=rnor() ! END IF - Vec3D(1:3) = Vec3D(1:3) + vec_t1(1:3) * ( Velo_t1+Velo1*SQRT(BoltzmannConst*T/Species(DSMC%AmbiDiffElecSpec)%MassIC) ) - Vec3D(1:3) = Vec3D(1:3) + vec_t2(1:3) * ( Velo_t2+Velo2*SQRT(BoltzmannConst*T/Species(DSMC%AmbiDiffElecSpec)%MassIC) ) - IF (PositionNbr.GT.0) THEN - IF (ALLOCATED(AmbipolElecVelo(PositionNbr)%ElecVelo)) DEALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo) - ALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo(3)) - AmbipolElecVelo(PositionNbr)%ElecVelo(1:3) = Vec3D(1:3) - END IF - ELSE !PositionNbr .EQ. 0 - CALL abort(__STAMP__,'PositionNbr .EQ. 0!') - END IF !PositionNbr .NE. 0 + Vec3D(1:3) = Vec3D(1:3) + vec_t1(1:3) * ( Velo_t1+Velo1*SQRT(BoltzmannConst*T/Species(DSMC%AmbiDiffElecSpec)%MassIC) ) + Vec3D(1:3) = Vec3D(1:3) + vec_t2(1:3) * ( Velo_t2+Velo2*SQRT(BoltzmannConst*T/Species(DSMC%AmbiDiffElecSpec)%MassIC) ) + IF (ALLOCATED(AmbipolElecVelo(PositionNbr)%ElecVelo)) DEALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo) + ALLOCATE(AmbipolElecVelo(PositionNbr)%ElecVelo(3)) + AmbipolElecVelo(PositionNbr)%ElecVelo(1:3) = Vec3D(1:3) END DO !i = ...NbrOfParticle CASE DEFAULT CALL abort(__STAMP__,'ERROR in SurfaceFlux: Wrong velocity distribution!') END SELECT - + END SUBROUTINE AD_SetSFElectronVelo @@ -459,12 +446,13 @@ SUBROUTINE AD_InsertParticles(iPartIndx_Node, nPart, iPartIndx_NodeTotalAmbi, To !> Creating electrons for each actual ion simulation particle, using the stored velocity vector for the electron !=================================================================================================================================== ! MODULES -USE MOD_Globals +USE MOD_Globals USE MOD_DSMC_Vars ,ONLY: BGGas, CollisMode, DSMC, PartStateIntEn, AmbipolElecVelo, RadialWeighting USE MOD_DSMC_Vars ,ONLY: DSMCSumOfFormedParticles, newAmbiParts, iPartIndx_NodeNewAmbi USE MOD_PARTICLE_Vars ,ONLY: PDM, PartSpecies, PartState, PEM, Species, PartMPF, Symmetry, usevMPF USE MOD_PARTICLE_Vars ,ONLY: UseVarTimeStep, PartTimeStep USE MOD_Particle_Tracking ,ONLY: ParticleInsideCheck +USE MOD_Part_Tools ,ONLY: GetNextFreePosition ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -506,12 +494,7 @@ SUBROUTINE AD_InsertParticles(iPartIndx_Node, nPart, iPartIndx_NodeTotalAmbi, To DO iLoop = 1, nNewElectrons DSMCSumOfFormedParticles = DSMCSumOfFormedParticles + 1 - PositionNbr = PDM%nextFreePosition(DSMCSumOfFormedParticles+PDM%CurrentNextFreePosition) - IF (PositionNbr.EQ.0) THEN - CALL Abort(& -__STAMP__& -,'ERROR in Ambipolar Diffusion: MaxParticleNumber too small!') - END IF + PositionNbr = GetNextFreePosition() InsideFlag=.FALSE. iElem = PEM%GlobalElemID(iPartIndx_Node(1)) DO WHILE(.NOT.InsideFlag) @@ -524,7 +507,8 @@ SUBROUTINE AD_InsertParticles(iPartIndx_Node, nPart, iPartIndx_NodeTotalAmbi, To PartState(1:3,PositionNbr) = RandomPos(1:3) PartSpecies(PositionNbr) = DSMC%AmbiDiffElecSpec PEM%GlobalElemID(PositionNbr) = iElem - PDM%ParticleInside(PositionNbr) = .true. + PDM%ParticleInside(PositionNbr) = .TRUE. + PDM%isNewPart(PositionNbr) = .TRUE. PartState(4:6,PositionNbr) = AmbipolElecVelo(IonIndX(iLoop))%ElecVelo(1:3) DEALLOCATE(AmbipolElecVelo(IonIndX(iLoop))%ElecVelo) IF ((CollisMode.EQ.2).OR.(CollisMode.EQ.3)) THEN @@ -633,7 +617,7 @@ SUBROUTINE AD_DeleteParticles(iPartIndx_Node, nPart_opt) DO iLoop = 1, nElectron IF (ALLOCATED(AmbipolElecVelo(IonIndX(iLoop))%ElecVelo)) DEALLOCATE(AmbipolElecVelo(IonIndX(iLoop))%ElecVelo) ALLOCATE(AmbipolElecVelo(IonIndX(iLoop))%ElecVelo(3)) - AmbipolElecVelo(IonIndX(iLoop))%ElecVelo(1:3) = PartState(4:6,ElecIndx(iLoop)) + AmbipolElecVelo(IonIndX(iLoop))%ElecVelo(1:3) = PartState(4:6,ElecIndx(iLoop)) PDM%ParticleInside(ElecIndx(iLoop)) = .FALSE. END DO diff --git a/src/particles/dsmc/dsmc_analyze.f90 b/src/particles/dsmc/dsmc_analyze.f90 index 9be9fc49e..912aeeaf0 100644 --- a/src/particles/dsmc/dsmc_analyze.f90 +++ b/src/particles/dsmc/dsmc_analyze.f90 @@ -722,16 +722,20 @@ SUBROUTINE DSMC_output_calc(nVar,nVar_quality,nVarloc,DSMC_MacroVal) DSMC_MacroVal(nVarCount+2,iElem) = BGK_QualityFacSamp(6,iElem) / BGK_QualityFacSamp(2,iElem) ! Mean expected Prandtl number DSMC_MacroVal(nVarCount+3,iElem) = BGK_QualityFacSamp(7,iElem) / BGK_QualityFacSamp(2,iElem) + ! Mean viscosity + DSMC_MacroVal(nVarCount+4,iElem) = BGK_QualityFacSamp(8,iElem) / BGK_QualityFacSamp(2,iElem) + ! Mean thermal conductivity + DSMC_MacroVal(nVarCount+5,iElem) = BGK_QualityFacSamp(9,iElem) / BGK_QualityFacSamp(2,iElem) END IF IF(BGK_QualityFacSamp(4,iElem).GT.0) THEN ! Max relaxation factor (maximal value of all octree subcells) - DSMC_MacroVal(nVarCount+4,iElem) = BGK_QualityFacSamp(3,iElem) / BGK_QualityFacSamp(4,iElem) + DSMC_MacroVal(nVarCount+6,iElem) = BGK_QualityFacSamp(3,iElem) / BGK_QualityFacSamp(4,iElem) ! Max rotational relaxation factor - DSMC_MacroVal(nVarCount+5,iElem) = BGK_QualityFacSamp(5,iElem) / BGK_QualityFacSamp(4,iElem) + DSMC_MacroVal(nVarCount+7,iElem) = BGK_QualityFacSamp(5,iElem) / BGK_QualityFacSamp(4,iElem) END IF ! Ratio between BGK and DSMC usage per cell - DSMC_MacroVal(nVarCount+6,iElem) = BGK_QualityFacSamp(4,iElem) / iter_loc - nVarCount = nVarCount + 6 + DSMC_MacroVal(nVarCount+8,iElem) = BGK_QualityFacSamp(4,iElem) / iter_loc + nVarCount = nVarCount + 8 END IF ! variable rotation and vibration relaxation IF(Collismode.GT.1) THEN @@ -771,7 +775,7 @@ SUBROUTINE DSMC_output_calc(nVar,nVar_quality,nVarloc,DSMC_MacroVal) IF (DoVirtualCellMerge) THEN DO iElem = 1, nElems IF (VirtMergedCells(iElem)%isMerged) THEN - DSMC_MacroVal(:,iElem) = DSMC_MacroVal(:,VirtMergedCells(iElem)%MasterCell-offSetElem) + DSMC_MacroVal(:,iElem) = DSMC_MacroVal(:,VirtMergedCells(iElem)%MasterCell-offSetElem) END IF END DO END IF @@ -781,13 +785,13 @@ END SUBROUTINE DSMC_output_calc SUBROUTINE CalcMacroElecExcitation(MacroElecExcitation) !=================================================================================================================================== -!> +!> Calculation of the excitation rate [1/s] based on the sum of excitation events (sum of particle weights) and the sampling time !=================================================================================================================================== ! MODULES USE MOD_PreProc USE MOD_Globals USE MOD_Mesh_Vars ,ONLY: nElems -USE MOD_Particle_Vars ,ONLY: WriteMacroSurfaceValues,MacroValSampTime +USE MOD_Particle_Vars ,ONLY: WriteMacroVolumeValues,WriteMacroSurfaceValues,MacroValSampTime USE MOD_Particle_Vars ,ONLY: ExcitationSampleData,ExcitationLevelCounter USE MOD_Restart_Vars ,ONLY: RestartTime USE MOD_TimeDisc_Vars ,ONLY: TEnd @@ -802,15 +806,17 @@ SUBROUTINE CalcMacroElecExcitation(MacroElecExcitation) ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -! INTEGER :: +! INTEGER :: REAL :: TimeSample !=================================================================================================================================== -! Determine the sampling time for the calculation of the rate (TODO: SAME AS IN CalcSurfaceValues) -IF (WriteMacroSurfaceValues) THEN +! Determine the sampling time for the calculation of the rate +IF (WriteMacroVolumeValues) THEN ! Elapsed time since last sampling (variable dt's possible!) TimeSample = Time - MacroValSampTime - MacroValSampTime = Time + ! Set MacroValSampTime to the current time for the next output, BUT only if it is not used in CalcSurfaceValues, otherwise CalcSurfaceValues will be skipped + ! TODO: Have a global calculation of the sample time before the output regardless of surface and/or volume output + IF(.NOT.WriteMacroSurfaceValues) MacroValSampTime = Time ELSE IF (RestartTime.GT.(1-DSMC%TimeFracSamp)*TEnd) THEN ! Sampling at the end of the simulation: When a restart is performed and the sampling starts immediately, determine the correct sampling time ! (e.g. sampling is set to 20% of tend = 1s, and restart is performed at 0.9s, sample time = 0.1s) @@ -820,7 +826,7 @@ SUBROUTINE CalcMacroElecExcitation(MacroElecExcitation) TimeSample = (Time-(1-DSMC%TimeFracSamp)*TEnd) END IF -! Rate +! Rate MacroElecExcitation = ExcitationSampleData / TimeSample END SUBROUTINE CalcMacroElecExcitation @@ -852,7 +858,7 @@ SUBROUTINE WriteDSMCToHDF5(MeshFileName,OutputTime) !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES CHARACTER(LEN=255) :: FileName -CHARACTER(LEN=255) :: SpecID, LevelID +CHARACTER(LEN=255) :: SpecID, LevelID, SpecID2 CHARACTER(LEN=255),ALLOCATABLE :: StrVarNames(:) CHARACTER(LEN=255),ALLOCATABLE :: StrVarNamesElecExci(:) INTEGER :: nVar,nVar_quality,nVarloc,nVarCount,ALLOCSTAT, iSpec, nVarRelax, nSpecOut, iCase, iLevel @@ -860,7 +866,8 @@ SUBROUTINE WriteDSMCToHDF5(MeshFileName,OutputTime) REAL,ALLOCATABLE :: DSMC_MacroVal(:,:), MacroElecExcitation(:,:) REAL :: StartT,EndT !=================================================================================================================================== -SWRITE(UNIT_stdOut,'(A)',ADVANCE='NO')' WRITE DSMC TO HDF5 FILE...' +FileName=TRIM(TIMESTAMP(TRIM(ProjectName)//'_DSMCState',OutputTime))//'.h5' +SWRITE(UNIT_stdOut,'(A)',ADVANCE='NO')' WRITE DSMC TO HDF5 FILE ['//TRIM(FileName)//'] ...' GETTIME(StartT) IF(nSpecies.EQ.1) THEN @@ -884,7 +891,7 @@ SUBROUTINE WriteDSMCToHDF5(MeshFileName,OutputTime) IF(UseVarTimeStep) nVar_quality = nVar_quality + 1 IF(DoVirtualCellMerge) nVar_quality = nVar_quality + 1 IF(RadialWeighting%PerformCloning) nVar_quality = nVar_quality + 2 - IF(BGKInitDone) nVar_quality = nVar_quality + 6 + IF(BGKInitDone) nVar_quality = nVar_quality + 8 IF(FPInitDone) nVar_quality = nVar_quality + 5 ELSE nVar_quality=0 @@ -970,10 +977,12 @@ SUBROUTINE WriteDSMCToHDF5(MeshFileName,OutputTime) StrVarNames(nVarCount+1) ='BGK_MeanRelaxationFactor' StrVarNames(nVarCount+2) ='BGK_MeanPrandtlNumber' StrVarNames(nVarCount+3) ='BGK_ExpectedPrandtlNumber' - StrVarNames(nVarCount+4) ='BGK_MaxRelaxationFactor' - StrVarNames(nVarCount+5) ='BGK_MaxRotationRelaxFactor' - StrVarNames(nVarCount+6) ='BGK_DSMC_Ratio' - nVarCount=nVarCount+6 + StrVarNames(nVarCount+4) ='BGK_Viscosity' + StrVarNames(nVarCount+5) ='BGK_ThermalConductivity' + StrVarNames(nVarCount+6) ='BGK_MaxRelaxationFactor' + StrVarNames(nVarCount+7) ='BGK_MaxRotationRelaxFactor' + StrVarNames(nVarCount+8) ='BGK_DSMC_Ratio' + nVarCount=nVarCount+8 END IF IF(FPInitDone) THEN StrVarNames(nVarCount+1) ='FP_MeanRelaxationFactor' @@ -985,23 +994,26 @@ SUBROUTINE WriteDSMCToHDF5(MeshFileName,OutputTime) END IF END IF +! Sampling of electronic excitation: Construct the variables name based on first and second species as well as the level threshold IF(SampleElecExcitation) THEN - ! Number of excitation outputs (currently only electronic -> only species, multiply for additional excitation) + ! Number of excitation outputs (currently only electronic) ALLOCATE(StrVarNamesElecExci(1:ExcitationLevelCounter)) nVarCount = 1 DO iSpec = 1, nSpecies DO jSpec = iSpec, nSpecies iCase = CollInf%Coll_Case(iSpec,jSpec) IF(.NOT.SpecXSec(iCase)%UseElecXSec) CYCLE - ! Output of the non-election species + ! Output of the non-electron species as first and electron species as the second index, in case multiple electron species are defined IF(SpecDSMC(iSpec)%InterID.EQ.4) THEN WRITE(SpecID,'(I3.3)') jSpec + WRITE(SpecID2,'(I3.3)') iSpec ELSE WRITE(SpecID,'(I3.3)') iSpec + WRITE(SpecID2,'(I3.3)') jSpec END IF DO iLevel = 1, SpecXSec(iCase)%NumElecLevel WRITE(LevelID,'(F0.2)') SpecXSec(iCase)%ElecLevel(iLevel)%Threshold/ElementaryCharge - StrVarNamesElecExci(nVarCount)='Spec'//TRIM(SpecID)//'_ExcitationRate_Elec_'//TRIM(LevelID) + StrVarNamesElecExci(nVarCount)='Spec'//TRIM(SpecID)//'_Spec'//TRIM(SpecID2)//'_ExcitationRate_Elec_'//TRIM(LevelID) nVarCount = nVarCount + 1 END DO END DO @@ -1009,7 +1021,6 @@ SUBROUTINE WriteDSMCToHDF5(MeshFileName,OutputTime) END IF ! Generate skeleton for the file with all relevant data on a single proc (MPIRoot) -FileName=TRIM(TIMESTAMP(TRIM(ProjectName)//'_DSMCState',OutputTime))//'.h5' IF(MPIRoot) THEN CALL OpenDataFile(TRIM(FileName),create=.TRUE.,single=.TRUE.,readOnly=.FALSE.) CALL WriteHDF5Header(TRIM('DSMCState'),File_ID) @@ -1017,7 +1028,7 @@ SUBROUTINE WriteDSMCToHDF5(MeshFileName,OutputTime) CALL WriteAttributeToHDF5(File_ID,'Time',1,RealScalar=OutputTime) CALL WriteAttributeToHDF5(File_ID,'MeshFile',1,StrScalar=(/TRIM(MeshFileName)/)) CALL WriteAttributeToHDF5(File_ID,'NSpecies',1,IntegerScalar=nSpecies) - ! Standard variable names + ! Standard variable names CALL WriteAttributeToHDF5(File_ID,'VarNamesAdd',nVar+nVar_quality,StrArray=StrVarNames) ! Additional variable names: electronic excitation rate output IF(SampleElecExcitation) CALL WriteAttributeToHDF5(File_ID,'VarNamesExci',ExcitationLevelCounter,StrArray=StrVarNamesElecExci) @@ -1025,11 +1036,11 @@ SUBROUTINE WriteDSMCToHDF5(MeshFileName,OutputTime) END IF #if USE_MPI -CALL MPI_BARRIER(MPI_COMM_WORLD,iError) +CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif ! Open data file for parallel output -CALL OpenDataFile(FileName,create=.false.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(FileName,create=.false.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) ALLOCATE(DSMC_MacroVal(1:nVar+nVar_quality,nElems), STAT=ALLOCSTAT) IF (ALLOCSTAT.NE.0) THEN @@ -1037,6 +1048,7 @@ SUBROUTINE WriteDSMCToHDF5(MeshFileName,OutputTime) END IF CALL DSMC_output_calc(nVar,nVar_quality,nVarloc+nVarRelax,DSMC_MacroVal) +! Calculation of electronic excitation rates IF(SampleElecExcitation) THEN ALLOCATE(MacroElecExcitation(1:ExcitationLevelCounter,nElems), STAT=ALLOCSTAT) IF (ALLOCSTAT.NE.0) THEN @@ -1057,6 +1069,7 @@ SUBROUTINE WriteDSMCToHDF5(MeshFileName,OutputTime) nVal =(/nVarX , PP_nElems/) , & offset =(/0_IK , offsetElem/) , & collective =.false., RealArray=DSMC_MacroVal(:,:)) + ! Output of electronic excitation rates in a separate container IF(SampleElecExcitation) THEN CALL WriteArrayToHDF5(DataSetName='ExcitationData' , rank=2 , & nValGlobal =(/nVarExci , nGlobalElems/) , & @@ -1206,11 +1219,8 @@ SUBROUTINE DSMCMacroSampling() ! LOCAL VARIABLES INTEGER :: nOutput !----------------------------------------------------------------------------------------------------------------------------------- - -#if (PP_TimeDiscMethod==42) ! Do not perform sampling in the case of a reservoir simulation IF (DSMC%ReservoirSimu) RETURN -#endif ! Use user given TimeFracSamp IF((Time.GE.(1-DSMC%TimeFracSamp)*TEnd).AND.(.NOT.SamplingActive)) THEN diff --git a/src/particles/dsmc/dsmc_bg_gas.f90 b/src/particles/dsmc/dsmc_bg_gas.f90 index dcbddbd00..a608a202e 100644 --- a/src/particles/dsmc/dsmc_bg_gas.f90 +++ b/src/particles/dsmc/dsmc_bg_gas.f90 @@ -67,7 +67,7 @@ SUBROUTINE BGGas_Initialize() USE MOD_Globals ,ONLY: abort USE MOD_DSMC_Vars ,ONLY: BGGas USE MOD_Mesh_Vars ,ONLY: nElems -USE MOD_Particle_Vars ,ONLY: PDM, Symmetry, Species, nSpecies, UseVarTimeStep, VarTimeStep +USE MOD_Particle_Vars ,ONLY: PDM, Species, nSpecies, UseVarTimeStep, VarTimeStep USE MOD_Restart_Vars ,ONLY: DoMacroscopicRestart, MacroRestartFileName ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -85,7 +85,7 @@ SUBROUTINE BGGas_Initialize() IF(BGGas%UseDistribution) MacroRestartFileName = GETSTR('Particles-MacroscopicRestart-Filename') ! 1.) Check compatibility with other features and whether required parameters have been read-in -IF((Symmetry%Order.EQ.2).OR.UseVarTimeStep) THEN +IF(UseVarTimeStep) THEN IF(.NOT.VarTimeStep%UseSpeciesSpecific) CALL abort(__STAMP__, & 'ERROR: 2D/Axisymmetric and variable timestep (except species-specific) are not implemented with a background gas yet!') END IF @@ -223,6 +223,7 @@ SUBROUTINE BGGas_InsertParticles() USE MOD_Globals ,ONLY: Abort USE MOD_DSMC_Vars ,ONLY: BGGas USE MOD_PARTICLE_Vars ,ONLY: PDM, PartSpecies, PEM +USE MOD_Part_Tools ,ONLY: GetNextFreePosition #if USE_LOADBALANCE USE MOD_LoadBalance_Timers ,ONLY: LBStartTime,LBPauseTime #endif /*USE_LOADBALANCE*/ @@ -255,10 +256,7 @@ SUBROUTINE BGGas_InsertParticles() END IF ! Get a free particle index iNewPart = iNewPart + 1 - PositionNbr = PDM%nextFreePosition(iNewPart+PDM%CurrentNextFreePosition) - IF (PositionNbr.EQ.0) THEN - CALL Abort(__STAMP__,'ERROR in BGGas: MaxParticleNumber should be increased to account for the BGG particles!') - END IF + PositionNbr = GetNextFreePosition() ! Get the background gas species iSpec = BGGas_GetSpecies(PEM%LocalElemID(iPart)) ! Assign particle properties @@ -272,9 +270,6 @@ SUBROUTINE BGGas_InsertParticles() PEM%pNumber(LocalElemID) = PEM%pNumber(LocalElemID) + 1 END IF END DO -! Increase the particle vector length and update the linked list -PDM%ParticleVecLength = MAX(PDM%ParticleVecLength,PositionNbr) -PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + iNewPart #if USE_LOADBALANCE CALL LBPauseTime(LB_DSMC,tLBStart) @@ -525,9 +520,12 @@ SUBROUTINE BGGas_DeleteParticles() ! Deletes all background gas particles and updates the particle index list !=================================================================================================================================== ! MODULES -USE MOD_DSMC_Vars, ONLY : BGGas -USE MOD_PARTICLE_Vars, ONLY : PDM, PartSpecies -USE MOD_part_tools, ONLY : UpdateNextFreePosition +USE MOD_DSMC_Vars ,ONLY: BGGas +USE MOD_PARTICLE_Vars ,ONLY: PDM, PartSpecies +USE MOD_part_tools ,ONLY: UpdateNextFreePosition +#if USE_LOADBALANCE +USE MOD_LoadBalance_Timers ,ONLY: LBStartTime, LBPauseTime +#endif /*USE_LOADBALANCE*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -537,14 +535,26 @@ SUBROUTINE BGGas_DeleteParticles() !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES INTEGER :: iPart +#if USE_LOADBALANCE +REAL :: tLBStart +#endif /*USE_LOADBALANCE*/ !=================================================================================================================================== +#if USE_LOADBALANCE +CALL LBStartTime(tLBStart) +#endif /*USE_LOADBALANCE*/ + DO iPart = 1, PDM%ParticleVecLength IF (PDM%ParticleInside(iPart)) THEN + ! No Pt_temp=0 necessary, because it is a ghost particle IF(BGGas%BackgroundSpecies(PartSpecies(iPart))) PDM%ParticleInside(iPart) = .FALSE. END IF END DO BGGas%PairingPartner = 0 +#if USE_LOADBALANCE +CALL LBPauseTime(LB_DSMC,tLBStart) +#endif /*USE_LOADBALANCE*/ + CALL UpdateNextFreePosition() END SUBROUTINE BGGas_DeleteParticles @@ -578,11 +588,13 @@ SUBROUTINE BGGas_PhotoIonization(iSpec,iInit,TotalNbrOfReactions) USE MOD_part_tools ,ONLY: CalcVelocity_maxwell_particle USE MOD_MCC_Vars ,ONLY: PhotoIonFirstLine,PhotoIonLastLine,PhotoReacToReac,PhotonEnergies USE MOD_MCC_Vars ,ONLY: NbrOfPhotonXsecReactions,SpecPhotonXSecInterpolated,MaxPhotonXSec +USE MOD_Part_Tools ,ONLY: GetNextFreePosition, IncreaseMaxParticleNumber ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT VARIABLES -INTEGER, INTENT(IN) :: iSpec,iInit,TotalNbrOfReactions +INTEGER, INTENT(IN) :: iSpec,iInit +INTEGER, INTENT(INOUT) :: TotalNbrOfReactions !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- @@ -692,8 +704,9 @@ SUBROUTINE BGGas_PhotoIonization(iSpec,iInit,TotalNbrOfReactions) !> 2.) Delete left-over inserted particles IF(TotalNbrOfReactions.GT.NbrOfParticle) THEN DO iPart = NbrOfParticle+1,TotalNbrOfReactions - PDM%ParticleInside(PDM%nextFreePosition(iPart+PDM%CurrentNextFreePosition)) = .FALSE. + PDM%ParticleInside(GetNextFreePosition(iPart)) = .FALSE. END DO + TotalNbrOfReactions = NbrOfParticle ELSE IF(TotalNbrOfReactions.LT.NbrOfParticle) THEN CALL Abort(__STAMP__,'PhotoIonization: Something is wrong, trying to perform more reactions than anticipated!') END IF @@ -709,14 +722,14 @@ SUBROUTINE BGGas_PhotoIonization(iSpec,iInit,TotalNbrOfReactions) DO iPart = 1, NbrOfParticle ! Loop over the particles with a set position (from SetParticlePosition) - ParticleIndex = PDM%nextFreePosition(iPart+PDM%CurrentNextFreePosition) + ParticleIndex = GetNextFreePosition(iPart) IF (DSMC%DoAmbipolarDiff) THEN newAmbiParts = newAmbiParts + 1 iPartIndx_NodeNewAmbi(newAmbiParts) = ParticleIndex END IF iNewPart = iNewPart + 1 ! Get a new index for the second product - NewParticleIndex = PDM%nextFreePosition(iNewPart+PDM%CurrentNextFreePosition+NbrOfParticle) + NewParticleIndex = GetNextFreePosition(iNewPart+NbrOfParticle) IF (NewParticleIndex.EQ.0) THEN CALL Abort(__STAMP__,'ERROR in PhotoIonization: MaxParticleNumber should be increased!') END IF @@ -774,17 +787,30 @@ SUBROUTINE BGGas_PhotoIonization(iSpec,iInit,TotalNbrOfReactions) IF(DSMC%ElectronicModel.GT.0) PartStateIntEn(3,ParticleIndex) = 0. END DO + ! Add the particles initialized through the emission and the background particles -PDM%ParticleVecLength = PDM%ParticleVecLength + NbrOfParticle + iNewPart ! Update the current next free position -PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + NbrOfParticle + iNewPart +IF(iNewPart+NbrOfParticle.GT.0) THEN + PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + NbrOfParticle + iNewPart + PDM%ParticleVecLength = MAX(PDM%ParticleVecLength,GetNextFreePosition(0)) +END IF +#ifdef CODE_ANALYZE +IF(PDM%ParticleVecLength.GT.PDM%maxParticleNumber) CALL Abort(__STAMP__,'PDM%ParticleVeclength exceeds PDM%maxParticleNumber, Difference:',IntInfoOpt=PDM%ParticleVeclength-PDM%maxParticleNumber) +DO iPart=PDM%ParticleVecLength+1,PDM%maxParticleNumber + IF (PDM%ParticleInside(iPart)) THEN + IPWRITE(*,*) iPart,PDM%ParticleVecLength,PDM%maxParticleNumber + CALL Abort(__STAMP__,'Particle outside PDM%ParticleVeclength',IntInfoOpt=iPart) + END IF +END DO +#endif -IF(PDM%ParticleVecLength.GT.PDM%MaxParticleNumber) CALL Abort(__STAMP__& - ,'ERROR in PhotoIonization: ParticleVecLength greater than MaxParticleNumber! Increase the MaxParticleNumber to at least: ' & - , IntInfoOpt=PDM%ParticleVecLength) !> 4.) Perform the reaction, distribute the collision energy (including photon energy) and emit electrons perpendicular !> to the photon's path +ASSOCIATE(b1 => Species(iSpec)%Init(iInit)%NormalVector1IC(1:3) ,& + b2 => Species(iSpec)%Init(iInit)%NormalVector2IC(1:3) ,& + normal => Species(iSpec)%Init(iInit)%NormalIC ,& + PartBCIndex => Species(iSpec)%Init(iInit)%PartBCIndex) IF(NbrOfPhotonXsecReactions.GT.0)THEN DO iPart = 1, SUM(NumPhotoIonization(:)) ! Loop over all randomized lines (found above) @@ -797,10 +823,9 @@ SUBROUTINE BGGas_PhotoIonization(iSpec,iInit,TotalNbrOfReactions) DO iPhotoReac = 1, NbrOfPhotonXsecReactions IF(PhotonEnergies(iLine,1+iPhotoReac).GT.0)THEN ! Reduce cross-section by one - !IPWRITE(UNIT_StdOut,'(I6,3(A,I3))') " calling iLine =",iLine," iPhotoReac =",iPhotoReac," iReac =",PhotoReacToReac(iPhotoReac) PhotonEnergies(iLine,1+iPhotoReac) = PhotonEnergies(iLine,1+iPhotoReac) - 1 iPair = iPair + 1 - CALL PhotoIonization_InsertProducts(iPair, PhotoReacToReac(iPhotoReac), iInit, iSpec, iLineOpt=iLine) + CALL PhotoIonization_InsertProducts(iPair, PhotoReacToReac(iPhotoReac), b1, b2, normal, iLineOpt=iLine, PartBCIndex=PartBCIndex) END IF ! PhotonEnergies(iLine,1+iPhotoReac).GT.0 END DO ! iPhotoReac = 1, NbrOfPhotonXsecReactions END DO @@ -811,14 +836,11 @@ SUBROUTINE BGGas_PhotoIonization(iSpec,iInit,TotalNbrOfReactions) IF(TRIM(ChemReac%ReactModel(iReac)).NE.'phIon') CYCLE DO iPart = 1, NumPhotoIonization(iReac) iPair = iPair + 1 - CALL PhotoIonization_InsertProducts(iPair, iReac, iInit, iSpec) + CALL PhotoIonization_InsertProducts(iPair, iReac, b1, b2, normal, PartBCIndex=PartBCIndex) END DO END DO END IF ! NbrOfPhotonXsecReactions.GT.0 - -! Advance particle vector length and the current next free position with newly created particles -PDM%ParticleVecLength = PDM%ParticleVecLength + DSMCSumOfFormedParticles -PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + DSMCSumOfFormedParticles +END ASSOCIATE DSMCSumOfFormedParticles = 0 @@ -862,7 +884,7 @@ SUBROUTINE BGGas_ReadInDistribution() LBWRITE(UNIT_stdOut,*) 'BGGas distribution - Using macroscopic values from file: ',TRIM(MacroRestartFileName) -CALL OpenDataFile(MacroRestartFileName,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(MacroRestartFileName,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL GetDataSize(File_ID,'ElemData',nDims,HSize,attrib=.FALSE.) nVarHDF5 = INT(HSize(1),4) @@ -915,7 +937,8 @@ SUBROUTINE BGGas_TraceSpeciesSplit(iElem, nPart, nPair) USE MOD_Globals USE MOD_DSMC_Vars ,ONLY: BGGas, CollisMode, PartStateIntEn, DSMC USE MOD_DSMC_Vars ,ONLY: DSMC, SpecDSMC, VibQuantsPar, PolyatomMolDSMC -USE MOD_Particle_Vars ,ONLY: PDM,PEM,PartSpecies,PartState,PartMPF,Species +USE MOD_Particle_Vars ,ONLY: PEM,PartSpecies,PartState,PartMPF,Species +USE MOD_Part_Tools ,ONLY: GetNextFreePosition ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -964,10 +987,7 @@ SUBROUTINE BGGas_TraceSpeciesSplit(iElem, nPart, nPair) ! --- Create clone of test particle iNewPart = iNewPart + 1 iSplitPart = iSplitPart + 1 - PartIndex = PDM%nextFreePosition(iNewPart+PDM%CurrentNextFreePosition) - IF (PartIndex.EQ.0) THEN - CALL Abort(__STAMP__,'ERROR in BGGas: MaxParticleNumber should be increased to account for the BGG particles!') - END IF + PartIndex = GetNextFreePosition() ! Assign properties but do not use the velocity and energy of the background gas CALL BGGas_AssignParticleProperties(iSpec,iPart,PartIndex,GetVelocity_opt=.FALSE.,GetInternalEnergy_opt=.TRUE.) ! Copy properties from the particle species @@ -990,10 +1010,7 @@ SUBROUTINE BGGas_TraceSpeciesSplit(iElem, nPart, nPair) iNewPart = iNewPart + 1 iSplitPart = iSplitPart + 1 ! Get a free particle index - bggPartIndex = PDM%nextFreePosition(iNewPart+PDM%CurrentNextFreePosition) - IF (bggPartIndex.EQ.0) THEN - CALL Abort(__STAMP__,'ERROR in BGGas: MaxParticleNumber should be increased to account for the BGG particles!') - END IF + bggPartIndex = GetNextFreePosition() ! Set the pairing partner BGGas%PairingPartner(PartIndex) = bggPartIndex ! Assign properties of the background gas @@ -1007,9 +1024,6 @@ SUBROUTINE BGGas_TraceSpeciesSplit(iElem, nPart, nPair) END IF iPart = PEM%pNext(iPart) END DO -! Increase the particle vector length and the position in the linked list -PDM%ParticleVecLength = MAX(PDM%ParticleVecLength,bggPartIndex) -PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + iNewPart ! Set the new number of particles nPart = PEM%pNumber(iElem) @@ -1021,7 +1035,7 @@ END SUBROUTINE BGGas_TraceSpeciesSplit !> 1. Read-in geometry information based on selected type (e.g. cylinder) !> 2. Determine which elements are the defined regions by comparing the element midpoint !> 3. Write the corresponding region properties into the BGGas%Distribution array -!> 4. Calculate the element locall species fraction in case of a multi-species background gas +!> 4. Calculate the element local species fraction in case of a multi-species background gas !> 5. Activate BGGas%UseDistribution to utilize the same arrays and routines during computation (but do not use it for read-in) !=================================================================================================================================== SUBROUTINE BGGas_InitRegions() @@ -1145,7 +1159,7 @@ END SUBROUTINE BGGas_InitRegions !=================================================================================================================================== -!> Background gas regions: Set the internal temperatures in case of DSMC and CollisMode = 2/3 (not yet available during +!> Background gas regions: Set the internal temperatures in case of DSMC and CollisMode = 2/3 (not yet available during !> BGGas_InitRegions). Loop over all elements, species and inits per species to set values for molecules and/or atoms. !=================================================================================================================================== SUBROUTINE BGGas_RegionsSetInternalTemp() diff --git a/src/particles/dsmc/dsmc_chemical_init.f90 b/src/particles/dsmc/dsmc_chemical_init.f90 index a86b1b577..4cd852aa6 100644 --- a/src/particles/dsmc/dsmc_chemical_init.f90 +++ b/src/particles/dsmc/dsmc_chemical_init.f90 @@ -137,7 +137,6 @@ SUBROUTINE DSMC_chemical_init() USE MOD_PARTICLE_Vars ,ONLY: nSpecies, Species USE MOD_Particle_Analyze_Vars ,ONLY: ChemEnergySum USE MOD_DSMC_ChemReact ,ONLY: CalcPartitionFunction -USE MOD_part_emission_tools ,ONLY: CalcPhotonEnergy USE MOD_DSMC_QK_Chemistry ,ONLY: QK_Init USE MOD_MCC_Vars ,ONLY: NbrOfPhotonXsecReactions #if USE_LOADBALANCE @@ -152,10 +151,10 @@ SUBROUTINE DSMC_chemical_init() !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES CHARACTER(LEN=3) :: hilf -INTEGER :: iReac, iReac2, iSpec, iPart, iReacDiss, iSpec2, iInit +INTEGER :: iReac, iReac2, iSpec, iPart, iReacDiss, iSpec2 INTEGER, ALLOCATABLE :: DummyRecomb(:,:) LOGICAL :: DoScat -REAL :: BGGasEVib, PhotonEnergy, omega, ChargeProducts, ChargeReactants +REAL :: BGGasEVib, omega, ChargeProducts, ChargeReactants INTEGER :: Reactant1, Reactant2, Reactant3, MaxSpecies, ReadInNumOfReact !=================================================================================================================================== @@ -166,8 +165,9 @@ SUBROUTINE DSMC_chemical_init() IF(ChemReac%NumOfReact.LE.0) THEN CALL Abort(__STAMP__,' CollisMode = 3 requires a chemical reaction database. DSMC-NumOfReactions cannot be zero!') END IF -ChemReac%AnyQKReaction = .FALSE. -ChemReac%AnyXSecReaction = .FALSE. +ChemReac%AnyQKReaction = .FALSE. +ChemReac%AnyXSecReaction = .FALSE. +ChemReac%AnyPhIonReaction = .FALSE. ALLOCATE(ChemReac%ArbDiss(ChemReac%NumOfReact)) ! Allowing unspecified non-reactive collision partner (CH4 + M -> CH3 + H + M, e.g. (/1,0,0/) -> (/2,0,3/) iReacDiss = ChemReac%NumOfReact @@ -220,12 +220,12 @@ SUBROUTINE DSMC_chemical_init() !---------------------------------------------------------------------------------------------------------------------------------- ALLOCATE(ChemReac%NumReac(ChemReac%NumOfReact)) ChemReac%NumReac = 0 -#if (PP_TimeDiscMethod==42) -ALLOCATE(ChemReac%ReacCount(ChemReac%NumOfReact)) -ChemReac%ReacCount = 0 -ALLOCATE(ChemReac%ReacCollMean(CollInf%NumCase)) -ChemReac%ReacCollMean = 0.0 -#endif +IF (DSMC%ReservoirSimu) THEN + ALLOCATE(ChemReac%ReacCount(ChemReac%NumOfReact)) + ChemReac%ReacCount = 0 + ALLOCATE(ChemReac%ReacCollMean(CollInf%NumCase)) + ChemReac%ReacCollMean = 0.0 +END IF ALLOCATE(ChemReac%ReactType(ChemReac%NumOfReact)) ChemReac%ReactType = '0' ALLOCATE(ChemReac%ReactModel(ChemReac%NumOfReact)) @@ -319,9 +319,11 @@ SUBROUTINE DSMC_chemical_init() CASE('phIon') ! Photo-ionization reactions ChemReac%CrossSection(iReac) = GETREAL('DSMC-Reaction'//TRIM(hilf)//'-CrossSection') + ChemReac%AnyPhIonReaction = .TRUE. CASE('phIonXSec') ! Photo-ionization reactions (data read-in from database) NbrOfPhotonXsecReactions = NbrOfPhotonXsecReactions + 1 + ChemReac%AnyPhIonReaction = .TRUE. CASE DEFAULT CALL abort(__STAMP__,'Selected reaction model is not supported in reaction number: ', IntInfoOpt=iReac) END SELECT @@ -407,26 +409,11 @@ SUBROUTINE DSMC_chemical_init() __STAMP__,'ERROR: Ionization reactions require the definition of at least the ionization energy as electronic level!',iReac) END IF END DO - ! Check whether the photon energy is sufficient to trigger the chemical reaction - IF(TRIM(ChemReac%ReactModel(iReac)).EQ.'phIon') THEN - PhotonEnergy = 0. - DO iSpec = 1, nSpecies - DO iInit = 1, Species(iSpec)%NumberOfInits - SELECT CASE(TRIM(Species(iSpec)%Init(iInit)%SpaceIC)) - CASE('photon_cylinder','photon_honeycomb','photon_rectangle') - PhotonEnergy = CalcPhotonEnergy(Species(iSpec)%Init(iInit)%WaveLength) - EXIT - END SELECT - END DO - END DO - - ChemReac%EForm(iReac) = ChemReac%EForm(iReac) + PhotonEnergy - IF(ChemReac%EForm(iReac).LE.0.0) THEN - CALL abort(__STAMP__,'ERROR: Photon energy is not sufficient for the given ionization reaction: ',iReac) - END IF - END IF ! TRIM(ChemReac%ReactModel(iReac)).EQ.'phIon' END DO ! iReac = 1, ChemReac%NumOfReact +! Photoionization +CALL InitPhotonReactions() + ! Populate the background reaction arrays and initialize the required partition functions IF(DSMC%BackwardReacRate) THEN CALL DSMC_BackwardRate_init() @@ -779,78 +766,62 @@ SUBROUTINE DSMC_BackwardRate_init() END SUBROUTINE DSMC_BackwardRate_init -! SUBROUTINE Init_TLU_Data -! !=================================================================================================================================== -! ! Reads Scattering Angle Lookup Table from Test_Lookup_komplett.txt -! !=================================================================================================================================== -! ! MODULES -! USE MOD_Globals -! USE MOD_DSMC_Vars, ONLY : TLU_Data, ChemReac -! ! IMPLICIT VARIABLE HANDLING -! IMPLICIT NONE -! -! !-- parameters -! INTEGER,PARAMETER :: unit1=20 -! !DOUBLE PRECISION, PARAMETER :: mass_ion=2.180d-25 !Xenon -! !DOUBLE PRECISION, PARAMETER :: mass_neutral=2.180d-25 !Xenon -! -! !-- local variables -! INTEGER :: io_error1,read_error,iLine -! CHARACTER(LEN=1000000) :: string1 -! INTEGER :: N_b, N_E -! DOUBLE PRECISION :: real1, real2 -! !=================================================================================================================================== -! -! OPEN(UNIT=unit1,file=TRIM(ChemReac%TLU_FileName(ChemReac%NumOfReact)),STATUS='old',ACTION='READ',IOSTAT=io_error1) -! IF ( io_error1 .EQ. 0) THEN -! !----------------------------------Schleife ueber alle Zeilen in file1----------------------------------! -! iLine=0 -! DO -! !----------------------------------Einlesen----------------------------------! -! READ(unit1,'(A)',IOSTAT=read_error) string1 -! IF ( read_error .GT. 0) THEN -! CALL abort(__STAMP__,& -! 'Chemistry - Error in Init_TLU_Data, Error:',read_error) -! ELSE IF (read_error .LT. 0 ) THEN -! EXIT ! Dateiende erreicht -! ELSE -! iLine=iLine+1 -! IF (iLine.EQ.1) THEN -! READ(string1,*,IOSTAT=read_error) real1, real2 -! N_b=NINT(real1) -! N_E=NINT(real2) -! ALLOCATE( TLU_Data%Chitable(1:N_E,1:N_b)) -! ALLOCATE( TLU_Data%deltabj(1:N_E)) -! ELSE IF (iLine.EQ.2) THEN -! READ(string1,*,IOSTAT=read_error) TLU_Data%Emin, TLU_Data%Emax, TLU_Data%deltaE -! ELSE IF (iLine.EQ.3) THEN -! READ(string1,*,IOSTAT=read_error) TLU_Data%deltabj(1:N_E) -! ELSE IF (iLine.EQ.4 .OR. iLine.EQ.5) THEN -! !dummy lines... -! ELSE IF (iLine.GE.6 .AND. iLine.LE.N_b+5) THEN -! READ(string1,*,IOSTAT=read_error) TLU_Data%Chitable(:,iLine-5) -! ELSE -! CALL abort(__STAMP__,& -! 'Chemistry - Error in Init_TLU_Data, File too long, Error:',read_error) -! END IF -! IF ( read_error .NE. 0) THEN -! !STOP "Datenfehler im gelesenen String!" -! CALL abort(__STAMP__,& -! 'Chemistry - Error in Init_TLU_Data, Data error in loaded string,Error:',read_error) -! END IF -! END IF -! END DO -! ELSE -! !STOP "Datenfehler im gelesenen String!" -! CALL abort(__STAMP__,& -! 'Chemistry - Error in Init_TLU_Data, Error while opening of Test_Lookup_komplett.txt, Error:',io_error1) -! !WRITE(*,'(A,I0,A)') 'Beim Oeffenen der Datei Test_Lookup_komplett.txt ist Fehler Nr. ', io_error1,' aufgetreten!' -! END IF -! -! ! Force Chi at N_b to be 0 -! TLU_Data%Chitable(:,N_b) = 0 -! -! CLOSE(unit=unit1) -! END SUBROUTINE Init_TLU_Data +!=================================================================================================================================== +!> Calculation and sanity check of ChemReac%EForm(iReac) for photoionization reactions, i.e., ChemReac%ReactModel(iReac).EQ.'phIon' +!> The sanity check will determine if the photon energy is sufficient to trigger any reactions. +!=================================================================================================================================== +SUBROUTINE InitPhotonReactions() +! MODULES +USE MOD_Globals ,ONLY: abort +USE MOD_DSMC_Vars ,ONLY: ChemReac,CollisMode,UseDSMC +USE MOD_part_emission_tools ,ONLY: CalcPhotonEnergy +USE MOD_PARTICLE_Vars ,ONLY: nSpecies +USE MOD_RayTracing_Vars ,ONLY: RayPartBound,Ray +USE MOD_Particle_Vars ,ONLY: Species +USE MOD_MCC_Vars ,ONLY: NbrOfPhotonXsecReactions +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------! +! INPUT / OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: PhotonEnergy +INTEGER :: iInit, iSpec, iReac +!=================================================================================================================================== +IF(.NOT.UseDSMC) RETURN +IF(CollisMode.NE.3) RETURN + +DO iReac = 1, ChemReac%NumOfReact + ! Check whether the photon energy is sufficient to trigger the chemical reaction + IF(TRIM(ChemReac%ReactModel(iReac)).EQ.'phIon') THEN + PhotonEnergy = 0. + + ! Const. photon energy from wavelength given in ray tracing model + IF(RayPartBound.GT.0)THEN + PhotonEnergy = CalcPhotonEnergy(Ray%WaveLength) + END IF ! RayPartBound.GT.0 + + ! Const. photon energy from wavelength given in particle emission model + DO iSpec = 1, nSpecies + DO iInit = 1, Species(iSpec)%NumberOfInits + SELECT CASE(TRIM(Species(iSpec)%Init(iInit)%SpaceIC)) + CASE('photon_cylinder','photon_honeycomb','photon_rectangle') + PhotonEnergy = CalcPhotonEnergy(Species(iSpec)%Init(iInit)%WaveLength) + EXIT + END SELECT + END DO + END DO + + ChemReac%EForm(iReac) = ChemReac%EForm(iReac) + PhotonEnergy + IF(ChemReac%EForm(iReac).LE.0.0) THEN + CALL abort(__STAMP__,'ERROR: Photon energy is not sufficient for the given ionization reaction: ',iReac) + END IF + ! Abort if photon-ionization reactions using cross-sections have been defined + IF(NbrOfPhotonXsecReactions.GT.0) CALL abort(__STAMP__,& + 'Photoionization reactions with constant cross-sections cannot be combined with XSec data cross-sections for photoionization') + END IF ! TRIM(ChemReac%ReactModel(iReac)).EQ.'phIon' +END DO ! iReac = 1, ChemReac%NumOfReact + +END SUBROUTINE InitPhotonReactions + END MODULE MOD_DSMC_ChemInit diff --git a/src/particles/dsmc/dsmc_chemical_reactions.f90 b/src/particles/dsmc/dsmc_chemical_reactions.f90 index 642c4b41e..20db5c91d 100644 --- a/src/particles/dsmc/dsmc_chemical_reactions.f90 +++ b/src/particles/dsmc/dsmc_chemical_reactions.f90 @@ -282,9 +282,7 @@ SUBROUTINE CalcReactionProb(iPair,iReac,ReactionProb,nPair,NumDens) END IF IF(DSMC%ReservoirSimu) THEN -#if (PP_TimeDiscMethod==42) IF(DSMC%ReservoirRateStatistic) THEN -#endif IF((ReactionProb.GT.1).AND.(ReactionProbGTUnityCounter.LT.100)) THEN ReactionProbGTUnityCounter=ReactionProbGTUnityCounter+1 IPWRITE(*,*) 'Warning: ReactionProb greater than unity! ReacNbr:', iReac,' ReactionProb:',ReactionProb @@ -292,18 +290,14 @@ SUBROUTINE CalcReactionProb(iPair,iReac,ReactionProb,nPair,NumDens) IPWRITE(*,*) ' Counted 100 ReactionProb greater than unity. Turning this warning off.' END IF END IF -#if (PP_TimeDiscMethod==42) END IF -#endif END IF ! ReactionProb should not be gt 1 to avoid meaningless high weighting of a single reaction IF (ReactionProb.GT.1) ReactionProb = 1.0 -#if (PP_TimeDiscMethod==42) -IF (.NOT.DSMC%ReservoirRateStatistic) THEN +IF (DSMC%ReservoirSimu.AND..NOT.DSMC%ReservoirRateStatistic) THEN ChemReac%NumReac(iReac) = ChemReac%NumReac(iReac) + ReactionProb ChemReac%ReacCount(iReac) = ChemReac%ReacCount(iReac) + 1 END IF -#endif END SUBROUTINE CalcReactionProb @@ -351,7 +345,7 @@ SUBROUTINE DSMC_Chemistry(iPair, iReac) ! Routine performs an exchange reaction of the type A + B + C -> D + E + F, where A, B, C, D, E, F can be anything !=================================================================================================================================== ! MODULES -USE MOD_Globals ,ONLY: abort,DOTPRODUCT,StringBeginsWith,UNIT_StdOut,myrank +USE MOD_Globals ,ONLY: abort,DOTPRODUCT,StringBeginsWith,UNIT_StdOut USE MOD_Globals_Vars USE MOD_DSMC_Vars ,ONLY: Coll_pData, DSMC, CollInf, SpecDSMC, DSMCSumOfFormedParticles, ElectronicDistriPart USE MOD_DSMC_Vars ,ONLY: ChemReac, PartStateIntEn, PolyatomMolDSMC, VibQuantsPar, RadialWeighting, BGGas, ElecRelaxPart @@ -365,7 +359,7 @@ SUBROUTINE DSMC_Chemistry(iPair, iReac) USE MOD_DSMC_CollisVec ,ONLY: PostCollVec USE MOD_Particle_Tracking_Vars ,ONLY: TrackingMethod USE MOD_Particle_Analyze_Vars ,ONLY: ChemEnergySum -USE MOD_part_tools ,ONLY: GetParticleWeight +USE MOD_part_tools ,ONLY: GetParticleWeight, GetNextFreePosition USE MOD_part_operations ,ONLY: RemoveParticle #ifdef CODE_ANALYZE USE MOD_Globals ,ONLY: unit_stdout,myrank @@ -373,6 +367,9 @@ SUBROUTINE DSMC_Chemistry(iPair, iReac) #endif /* CODE_ANALYZE */ USE MOD_Particle_Analyze_Vars ,ONLY: CalcPartBalance,nPartIn,nPartOut,PartEkinIn,PartEkinOut USE MOD_Particle_Analyze_Tools ,ONLY: CalcEkinPart +#if USE_MPI +USE MOD_Globals ,ONLY: myrank +#endif /*USE_MPI*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -394,7 +391,8 @@ SUBROUTINE DSMC_Chemistry(iPair, iReac) REAL :: cRelaNew(3), TempVelo(3) #ifdef CODE_ANALYZE REAL,PARAMETER :: RelMomTol=5e-9 ! Relative tolerance applied to conservation of momentum before/after reaction -REAL,PARAMETER :: RelEneTol=2e-12 ! Relative tolerance applied to conservation of energy before/after reaction +REAL,PARAMETER :: RelEneTol=5e-12 ! Relative tolerance applied to conservation of energy before/after reaction +! ! 2024/1: Increased from 2e-12 to 5e-12 due to reggies failing when using CORE_SPLIT REAL :: Energy_old,Energy_new,Momentum_old(3),Momentum_new(3) INTEGER :: iMom, iMomDim #endif /* CODE_ANALYZE */ @@ -427,8 +425,7 @@ SUBROUTINE DSMC_Chemistry(iPair, iReac) END IF ! Do not perform the reaction in case the reaction is to be calculated at a constant gas composition (DSMC%ReservoirSimuRate = T) -#if (PP_TimeDiscMethod==42) -IF (DSMC%ReservoirSimuRate) THEN +IF (DSMC%ReservoirSimu.AND.DSMC%ReservoirSimuRate) THEN ! Count the number of reactions to determine the actual reaction rate IF (DSMC%ReservoirRateStatistic) THEN ChemReac%NumReac(iReac) = ChemReac%NumReac(iReac) + 1 @@ -436,7 +433,6 @@ SUBROUTINE DSMC_Chemistry(iPair, iReac) ! Leave the routine again RETURN END IF -#endif Xi_elec = 0. EZeroTempToExec = 0. @@ -470,9 +466,7 @@ SUBROUTINE DSMC_Chemistry(iPair, iReac) ProductReac(2) = PartSpecies(ReactInx(3)) NumEduct = 3 END IF - IF(ProductReac(3).EQ.0) THEN - CALL RemoveParticle(ReactInx(3)) - ELSE + IF(ProductReac(3).NE.0) THEN PartSpecies(ReactInx(3)) = ProductReac(3) NumProd = 3 END IF @@ -511,8 +505,7 @@ SUBROUTINE DSMC_Chemistry(iPair, iReac) IF(ProductReac(3).NE.0) THEN ! === Get free particle index for the 3rd product DSMCSumOfFormedParticles = DSMCSumOfFormedParticles + 1 - ReactInx(3) = PDM%nextFreePosition(DSMCSumOfFormedParticles+PDM%CurrentNextFreePosition) - IF (ReactInx(3).EQ.0) CALL abort(__STAMP__,'New Particle Number greater max Part Num in DSMC_Chemistry. Reaction: ',iReac) + ReactInx(3) = GetNextFreePosition() PDM%ParticleInside(ReactInx(3)) = .true. PDM%IsNewPart(ReactInx(3)) = .true. PDM%dtFracPush(ReactInx(3)) = .FALSE. @@ -551,8 +544,7 @@ SUBROUTINE DSMC_Chemistry(iPair, iReac) IF(ProductReac(4).NE.0) THEN ! === Get free particle index for the 4th product DSMCSumOfFormedParticles = DSMCSumOfFormedParticles + 1 - ReactInx(4) = PDM%nextFreePosition(DSMCSumOfFormedParticles+PDM%CurrentNextFreePosition) - IF (ReactInx(4).EQ.0) CALL abort(__STAMP__,'New Particle Number greater max Part Num in DSMC_Chemistry. Reaction: ',iReac) + ReactInx(4) = GetNextFreePosition() PDM%ParticleInside(ReactInx(4)) = .true. PDM%IsNewPart(ReactInx(4)) = .true. PDM%dtFracPush(ReactInx(4)) = .FALSE. @@ -1019,6 +1011,7 @@ SUBROUTINE DSMC_Chemistry(iPair, iReac) VeloCOM(1:3) = FracMassCent1 * PartState(4:6,ReactInx(1)) + FracMassCent2 * PartState(4:6,ReactInx(3)) ! When RHS is set, ReactInx(2) is utilized, not an error as the old state cancels out after the particle push in the time disc, ! therefore, there is no need to set change the index as the proper species, ProductReac(2), was utilized for the relaxation + CALL RemoveParticle(ReactInx(3)) ELSE ! Scattering 2 -> 2 IF(StringBeginsWith(ChemReac%ReactModel(iReac),'phIon')) THEN @@ -1553,8 +1546,6 @@ SUBROUTINE CalcPhotoIonizationNumber(i,NbrOfPhotons,NbrOfReactions) DO iReac = 1, ChemReac%NumOfReact ! Only treat photoionization reactions IF(TRIM(ChemReac%ReactModel(iReac)).NE.'phIon') CYCLE - IF(NbrOfPhotonXsecReactions.GT.0) CALL abort(__STAMP__,& - 'Photoionization reactions with constant cross-sections cannot be combined with XSec data cross-sections for photoionization') ! First reactant of the reaction is the actual heavy particle species ASSOCIATE( density => BGGas%NumberDensity(BGGas%MapSpecToBGSpec(ChemReac%Reactants(iReac,1))) ,& CrossSection => ChemReac%CrossSection(iReac)) @@ -1567,7 +1558,7 @@ SUBROUTINE CalcPhotoIonizationNumber(i,NbrOfPhotons,NbrOfReactions) END SUBROUTINE CalcPhotoIonizationNumber -SUBROUTINE PhotoIonization_InsertProducts(iPair, iReac, iInit, InitSpec, iLineOpt) +SUBROUTINE PhotoIonization_InsertProducts(iPair, iReac, b1, b2, normal, iLineOpt, PartBCIndex) !=================================================================================================================================== !> Routine performing the photo-ionization reaction: initializing the heavy species at the background gas temperature (first !> reactant) and distributing the remaining collision energy onto the electrons @@ -1584,6 +1575,7 @@ SUBROUTINE PhotoIonization_InsertProducts(iPair, iReac, iInit, InitSpec, iLineOp USE MOD_Particle_Tracking_Vars ,ONLY: TrackingMethod USE MOD_Particle_Analyze_Vars ,ONLY: ChemEnergySum USE MOD_part_tools ,ONLY: GetParticleWeight, DiceUnitVector, CalcERot_particle, CalcEVib_particle, CalcEElec_particle +USE MOD_Part_Tools ,ONLY: GetNextFreePosition USE MOD_part_emission_tools ,ONLY: CalcVelocity_maxwell_lpn USE MOD_Particle_Analyze_Vars ,ONLY: CalcPartBalance,nPartIn,PartEkinIn USE MOD_Particle_Analyze_Tools ,ONLY: CalcEkinPart @@ -1594,8 +1586,10 @@ SUBROUTINE PhotoIonization_InsertProducts(iPair, iReac, iInit, InitSpec, iLineOp IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT VARIABLES -INTEGER, INTENT(IN) :: iPair, iReac, iInit, InitSpec +INTEGER, INTENT(IN) :: iPair, iReac +REAL, INTENT(IN), OPTIONAL :: b1(3),b2(3),normal(3) INTEGER, INTENT(IN), OPTIONAL :: iLineOpt +INTEGER, INTENT(IN), OPTIONAL :: PartBCIndex !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- @@ -1612,8 +1606,7 @@ SUBROUTINE PhotoIonization_InsertProducts(iPair, iReac, iInit, InitSpec, iLineOp ProductReac(1:4) = ChemReac%Products(iReac,1:4) ! Do not perform the reaction in case the reaction is to be calculated at a constant gas composition (DSMC%ReservoirSimuRate = T) -#if (PP_TimeDiscMethod==42) -IF (DSMC%ReservoirSimuRate) THEN +IF (DSMC%ReservoirSimu.AND.DSMC%ReservoirSimuRate) THEN ! Count the number of reactions to determine the actual reaction rate IF (DSMC%ReservoirRateStatistic) THEN ChemReac%NumReac(iReac) = ChemReac%NumReac(iReac) + 1 @@ -1621,7 +1614,6 @@ SUBROUTINE PhotoIonization_InsertProducts(iPair, iReac, iInit, InitSpec, iLineOp ! Leave the routine again RETURN END IF -#endif Weight = 0. NumProd = 2; SumWeightProd = 0. @@ -1649,8 +1641,7 @@ SUBROUTINE PhotoIonization_InsertProducts(iPair, iReac, iInit, InitSpec, iLineOp IF(ProductReac(3).NE.0) THEN ! === Get free particle index for the 3rd product DSMCSumOfFormedParticles = DSMCSumOfFormedParticles + 1 - ReactInx(3) = PDM%nextFreePosition(DSMCSumOfFormedParticles+PDM%CurrentNextFreePosition) - IF (ReactInx(3).EQ.0) CALL abort(__STAMP__,'New Particle Number greater max Part Num in DSMC_Chemistry. Reaction: ',iReac) + ReactInx(3) = GetNextFreePosition() PDM%ParticleInside(ReactInx(3)) = .true. PDM%IsNewPart(ReactInx(3)) = .true. PDM%dtFracPush(ReactInx(3)) = .FALSE. @@ -1680,8 +1671,7 @@ SUBROUTINE PhotoIonization_InsertProducts(iPair, iReac, iInit, InitSpec, iLineOp IF(ProductReac(4).NE.0) THEN ! === Get free particle index for the 4th product DSMCSumOfFormedParticles = DSMCSumOfFormedParticles + 1 - ReactInx(4) = PDM%nextFreePosition(DSMCSumOfFormedParticles+PDM%CurrentNextFreePosition) - IF (ReactInx(4).EQ.0) CALL abort(__STAMP__,'New Particle Number greater max Part Num in DSMC_Chemistry. Reaction: ',iReac) + ReactInx(4) = GetNextFreePosition() PDM%ParticleInside(ReactInx(4)) = .true. PDM%IsNewPart(ReactInx(4)) = .true. PDM%dtFracPush(ReactInx(4)) = .FALSE. @@ -1812,27 +1802,22 @@ SUBROUTINE PhotoIonization_InsertProducts(iPair, iReac, iInit, InitSpec, iLineOp IF(SpecDSMC(iSpec)%InterID.EQ.4) THEN PartState(4:6,iPart) = VeloCOM(1:3) + SQRT(CRela2_Electron) * DiceUnitVector() ! Change the direction of its velocity vector (randomly) to be perpendicular to the photon's path - ASSOCIATE( b1 => Species(InitSpec)%Init(iInit)%NormalVector1IC(1:3) ,& - b2 => Species(InitSpec)%Init(iInit)%NormalVector2IC(1:3) ,& - normal => Species(InitSpec)%Init(iInit)%NormalIC ,& - PartBCIndex => Species(InitSpec)%Init(iInit)%PartBCIndex) - ! Get random vector b3 in b1-b2-plane - CALL RANDOM_NUMBER(RandVal) - PartState(4:6,iPart) = GetRandomVectorInPlane(b1,b2,PartState(4:6,iPart),RandVal) - ! Rotate the resulting vector in the b3-NormalIC-plane - PartState(4:6,iPart) = GetRotatedVector(PartState(4:6,iPart),normal) - ! Store the particle information in PartStateBoundary.h5 - IF(DoBoundaryParticleOutputHDF5) THEN - IF(usevMPF)THEN - MPF = Species(InitSpec)%Init(iInit)%MacroParticleFactor ! Use emission-specific MPF - ELSE - MPF = Species(InitSpec)%MacroParticleFactor ! Use species MPF - END IF ! usevMPF - ! Only store volume-emitted particle data in PartStateBoundary.h5 if the PartBCIndex is greater/equal zero - IF(PartBCIndex.GE.0) CALL StoreBoundaryParticleProperties(iPart,iSpec,PartState(1:3,iPart),& - UNITVECTOR(PartState(4:6,iPart)),normal,iPartBound=PartBCIndex,mode=2,MPF_optIN=MPF) - END IF ! DoBoundaryParticleOutputHDF5 - END ASSOCIATE + ! Get random vector b3 in b1-b2-plane + CALL RANDOM_NUMBER(RandVal) + PartState(4:6,iPart) = GetRandomVectorInPlane(b1,b2,PartState(4:6,iPart),RandVal) + ! Rotate the resulting vector in the b3-NormalIC-plane + PartState(4:6,iPart) = GetRotatedVector(PartState(4:6,iPart),normal) + ! Store the particle information in PartStateBoundary.h5 + IF(DoBoundaryParticleOutputHDF5) THEN + IF(usevMPF)THEN + MPF = PartMPF(iPart) ! Use emission-specific MPF + ELSE + MPF = Species(iSpec)%MacroParticleFactor ! Use species MPF + END IF ! usevMPF + ! Only store volume-emitted particle data in PartStateBoundary.h5 if the PartBCIndex is greater/equal zero + IF(PartBCIndex.GE.0) CALL StoreBoundaryParticleProperties(iPart,iSpec,PartState(1:3,iPart),& + UNITVECTOR(PartState(4:6,iPart)),normal,iPartBound=PartBCIndex,mode=2,MPF_optIN=MPF) + END IF ! DoBoundaryParticleOutputHDF5 END IF END DO ELSE diff --git a/src/particles/dsmc/dsmc_collis_mode.f90 b/src/particles/dsmc/dsmc_collis_mode.f90 index aa0a57d76..de1b4165c 100644 --- a/src/particles/dsmc/dsmc_collis_mode.f90 +++ b/src/particles/dsmc/dsmc_collis_mode.f90 @@ -49,9 +49,7 @@ SUBROUTINE DSMC_Elastic_Col(iPair) USE MOD_Globals ,ONLY: unit_stdout,myrank USE MOD_Particle_Vars ,ONLY: Symmetry #endif /* CODE_ANALYZE */ -#if (PP_TimeDiscMethod==42) USE MOD_DSMC_Vars ,ONLY: DSMC -#endif ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -71,17 +69,14 @@ SUBROUTINE DSMC_Elastic_Col(iPair) INTEGER :: iMom, iMomDim #endif /* CODE_ANALYZE */ !=================================================================================================================================== - -#if (PP_TimeDiscMethod==42) ! Reservoir simulation for obtaining the reaction rate at one given point does not require to perform the reaction -IF (DSMC%ReservoirSimuRate) RETURN -#endif +IF (DSMC%ReservoirSimu.AND.DSMC%ReservoirSimuRate) RETURN - iPart1 = Coll_pData(iPair)%iPart_p1 - iPart2 = Coll_pData(iPair)%iPart_p2 +iPart1 = Coll_pData(iPair)%iPart_p1 +iPart2 = Coll_pData(iPair)%iPart_p2 - iSpec1 = PartSpecies(iPart1) - iSpec2 = PartSpecies(iPart2) +iSpec1 = PartSpecies(iPart1) +iSpec2 = PartSpecies(iPart2) #ifdef CODE_ANALYZE ! Momentum conservation @@ -106,13 +101,13 @@ SUBROUTINE DSMC_Elastic_Col(iPair) cRelaNew(1:3) = PostCollVec(iPair) ! deltaV particle 1 (post collision particle 1 velocity in laboratory frame) - PartState(4,iPart1) = VeloMx + FracMassCent2 * cRelaNew(1) + PartState(4,iPart1) = VeloMx + FracMassCent2 * cRelaNew(1) PartState(5,iPart1) = VeloMy + FracMassCent2 * cRelaNew(2) PartState(6,iPart1) = VeloMz + FracMassCent2 * cRelaNew(3) ! deltaV particle 2 (post collision particle 2 velocity in laboratory frame) - PartState(4,iPart2) = VeloMx - FracMassCent1 * cRelaNew(1) + PartState(4,iPart2) = VeloMx - FracMassCent1 * cRelaNew(1) PartState(5,iPart2) = VeloMy - FracMassCent1 * cRelaNew(2) - PartState(6,iPart2) = VeloMz - FracMassCent1 * cRelaNew(3) + PartState(6,iPart2) = VeloMz - FracMassCent1 * cRelaNew(3) #ifdef CODE_ANALYZE Momentum_new(1:3) = Species(iSpec2)%MassIC* (/VeloMx - FracMassCent1*cRelaNew(1),& VeloMy - FracMassCent1*cRelaNew(2),& @@ -153,189 +148,6 @@ SUBROUTINE DSMC_Elastic_Col(iPair) END SUBROUTINE DSMC_Elastic_Col -!SUBROUTINE DSMC_Scat_Col(iPair) -!!=================================================================================================================================== -!! Performs a collision with the possibility of a CEX. In the calculation of the new particle velocities a scattering angle is used, -!! which is interpolated from a lookup table. -!!=================================================================================================================================== -!! MODULES -! USE MOD_DSMC_Vars, ONLY : Coll_pData, CollInf, TLU_Data, ChemReac -! USE MOD_Particle_Vars, ONLY : PartSpecies, PartState -! USE MOD_DSMC_ChemReact, ONLY : simpleCEX, simpleMEX -! -!! IMPLICIT VARIABLE HANDLING -! IMPLICIT NONE -!!----------------------------------------------------------------------------------------------------------------------------------- -!! INPUT VARIABLES -! INTEGER, INTENT(IN) :: iPair -!!----------------------------------------------------------------------------------------------------------------------------------- -!! OUTPUT VARIABLES -!!----------------------------------------------------------------------------------------------------------------------------------- -!! LOCAL VARIABLES -! REAL :: FracMassCent1, FracMassCent2 ! mx/(mx+my) -! REAL :: VeloMx, VeloMy, VeloMz ! center of mass velo -! REAL :: cRelax, cRelay, cRelaz ! pre-collisional relativ velo -! REAL :: cRelaxN, cRelayN, cRelazN ! post-collisional relativ velo -! REAL :: b, bmax ! impact parameters -! REAL :: Ekin -! REAL :: ScatAngle, RotAngle ! scattering and rotational angle -! REAL :: sigma_el, sigma_tot ! cross-sections -! REAL :: P_CEX ! charge exchange probability -! INTEGER :: iReac -! REAL :: uRan2, uRan3, uRanRot, uRanVHS -! REAL :: Pi, aEL, bEL, aCEX, bCEX -! INTEGER :: iPart1, iPart2 ! Colliding particles 1 and 2 -!!=================================================================================================================================== -! iPart1 = Coll_pData(iPair)%iPart_p1 -! iPart2 = Coll_pData(iPair)%iPart_p2 -! -! Pi = ACOS(-1.0) -! aCEX = ChemReac%CEXa(ChemReac%ReactNum(PartSpecies(iPart1),PartSpecies(iPart2),1)) -! bCEX = ChemReac%CEXb(ChemReac%ReactNum(PartSpecies(iPart1),PartSpecies(iPart2),1)) -! aEL = ChemReac%ELa(ChemReac%ReactNum(PartSpecies(iPart1),PartSpecies(iPart2),1)) -! bEL = ChemReac%ELb(ChemReac%ReactNum(PartSpecies(iPart1),PartSpecies(iPart2),1)) -! ! Decision if scattering angle is greater than 1 degree and should be calculated -! -! sigma_el = bEL + aEL*0.5 * LOG10(Coll_pData(iPair)%cRela2) -! -! sigma_tot = ((aCEX+0.5*aEL)*0.5*LOG10(Coll_pData(iPair)%cRela2)+bCEX+0.5*bEL) -! -! CALL RANDOM_NUMBER(uRan2) -! -!IF ((sigma_el/sigma_tot).GT.uRan2) THEN -! ! Calculation of relative velocities -! cRelax = PartState(4,iPart1) - PartState(4,iPart2) -! cRelay = PartState(5,iPart1) - PartState(5,iPart2) -! cRelaz = PartState(6,iPart1) - PartState(6,iPart2) -! -! FracMassCent1 = CollInf%FracMassCent(PartSpecies(iPart1), Coll_pData(iPair)%PairType) -! FracMassCent2 = CollInf%FracMassCent(PartSpecies(iPart2), Coll_pData(iPair)%PairType) -! -! ! Calculation of velo from center of mass -! VeloMx = FracMassCent1 * PartState(4,iPart1) + FracMassCent2 * PartState(4,iPart2) -! VeloMy = FracMassCent1 * PartState(5,iPart1) + FracMassCent2 * PartState(5,iPart2) -! VeloMz = FracMassCent1 * PartState(6,iPart1) + FracMassCent2 * PartState(6,iPart2) -! -! ! Calculation of impact parameter b -! bmax = SQRT(sigma_el/Pi) -! b = bmax * SQRT(uRan2) -! Ekin = (0.5*CollInf%MassRed(Coll_pData(iPair)%PairType)*Coll_pData(iPair)%cRela2/(1.6021766208E-19)) -! -! -! ! Determination of scattering angle by interpolation from a lookup table -! ! Check if Collision Energy is below the threshold of table -! IF (Ekin.LT.TLU_Data%Emin) THEN -! ! Isotropic scattering -! CALL RANDOM_NUMBER(uRanVHS) -! ScatAngle = 2*ACOS(SQRT(uRanVHS)) -! ELSE -! ! scattering corresponding to table lookup -! CALL TLU_Scat_Interpol(Ekin,b,ScatAngle) -! END IF -! -! ! Determination of rotational angle by random number -! CALL RANDOM_NUMBER(uRanRot) -! RotAngle = uRanRot * 2 * Pi -! -! ! Calculation of post-collision relative velocities in center-of-mass frame -! cRelaxN = COS(ScatAngle)*cRelax + SIN(ScatAngle)*SIN(RotAngle)*(cRelay**2+cRelaz**2)**0.5 -! cRelayN = COS(ScatAngle)*cRelay & -! +SIN(ScatAngle)*(SQRT(Coll_pData(ipair)%cRela2)*cRelaz*COS(RotAngle)-cRelax*cRelay*SIN(RotAngle))/(cRelay**2+cRelaz**2)**0.5 -! cRelazN = COS(ScatAngle)*cRelaz & -! -SIN(ScatAngle)*(SQRT(Coll_pData(ipair)%cRela2)*cRelay*COS(RotAngle)+cRelax*cRelaz*SIN(RotAngle))/(cRelay**2+cRelaz**2)**0.5 -! -! ! Transformation to laboratory frame -! ! deltaV particle 1 -! PartState(4,iPart1) = VeloMx + FracMassCent2*CRelaxN -! PartState(5,iPart1) = VeloMy + FracMassCent2*CRelayN -! PartState(6,iPart1) = VeloMz + FracMassCent2*CRelazN -! ! deltaV particle 2 -! PartState(4,iPart2) = VeloMx - FracMassCent1*CRelaxN -! PartState(5,iPart2) = VeloMy - FracMassCent1*CRelayN -! PartState(6,iPart2) = VeloMz - FracMassCent1*CRelazN -! -! ! Decision concerning CEX -! P_CEX = 0.5 -! CALL RANDOM_NUMBER(uRan3) -! iReac = ChemReac%ReactNum(PartSpecies(iPart1), PartSpecies(iPart2), 1) -! IF (P_CEX.GT.uRan3) THEN -! CALL simpleCEX(iReac, iPair, resetRHS_opt=.FALSE.) -! ELSE -! CALL simpleMEX(iReac, iPair) -! END IF -! -! ELSE -! ! Perform CEX and leave velocity vectors alone otherwise -! ! CEX -! iReac = ChemReac%ReactNum(PartSpecies(iPart1), PartSpecies(iPart2), 1) -! CALL simpleCEX(iReac, iPair) -! -! END IF -! -!END SUBROUTINE DSMC_Scat_Col - -!SUBROUTINE TLU_Scat_Interpol(E_p,b_p,ScatAngle) -!!=================================================================================================================================== -!! Interpolates ScatAngle from a lookup table -!!=================================================================================================================================== -!! MODULES -! USE MOD_Globals -! USE MOD_DSMC_Vars, ONLY : TLU_Data -!! IMPLICIT VARIABLE HANDLING -! IMPLICIT NONE -!!----------------------------------------------------------------------------------------------------------------------------------- -!! INPUT VARIABLES -! REAL, INTENT (IN) :: E_p, b_p ! E_p has to have the unit eV -!!----------------------------------------------------------------------------------------------------------------------------------- -!! OUTPUT VARIABLES -! REAL, INTENT (OUT) :: ScatAngle -!!----------------------------------------------------------------------------------------------------------------------------------- -!! LOCAL VARIABLES -! REAL :: i_f_jp1, j_f, i_f_j -! INTEGER :: I_j,I_jp1,J -! REAL :: w_i_j,w_i_jp1,w_j -! INTEGER :: szb,szE -! REAL :: chi_b_p_E_j,chi_b_p_E_jp1,chi_b_p_e_p -!!=================================================================================================================================== -! IF (E_p.GT.TLU_Data%Emax) THEN -! CALL abort(__STAMP__,& -! 'Collis_mode - Error in TLU_Scat_Interpol: E_p GT Emax') -! END IF -! !write (*,*) (E_p-TLU_Data%Emin), TLU_Data%deltaE -! j_f = (E_p-TLU_Data%Emin)/TLU_Data%deltaE -! J = FLOOR(j_f) -! w_j = j_f - J -! J = J + 1 ! Fitting of the indices for the use in FORTRAN matrix -! !write (*,*) j_f, J, w_j -! i_f_j = ABS((b_p)/TLU_Data%deltabj(J)) -! i_f_jp1 = ABS((b_p)/TLU_Data%deltabj(J+1)) -! I_j = FLOOR(i_f_j) -! I_jp1 = FLOOR(i_f_jp1) -! -! w_i_j = i_f_j - I_j -! w_i_jp1 = i_f_jp1-I_jp1 -! -! I_j = FLOOR(i_f_j)+1 ! Fitting of the indices for the use in FORTRAN matrix -! I_jp1 = FLOOR(i_f_jp1)+1 ! -! -! szE = SIZE(TLU_Data%Chitable,dim=1) !SIZE(delta_b_j) -! szB = SIZE(TLU_Data%Chitable,dim=2) -! -! -! -! IF ((I_jp1+1).GE.szB) THEN -! chi_b_p_E_j = (1 - w_i_j) * TLU_Data%Chitable(J,szB) !+ w_i_j * TLU_Data%Chitable(J,szB) -! chi_b_p_E_jp1 = (1-w_i_jp1) * TLU_Data%Chitable((J+1),szB) -! chi_b_p_E_p = (1-w_j) * chi_b_p_E_j + w_j * chi_b_p_E_jp1 -! ELSE -! chi_b_p_E_j = (1 - w_i_j) * TLU_Data%Chitable(J,I_j) + w_i_j * TLU_Data%Chitable(J,I_jp1) -! chi_b_p_E_jp1 = (1-w_i_jp1) * TLU_Data%Chitable((J+1),I_jp1) + w_i_jp1 * TLU_Data%Chitable((J+1),(I_jp1+1)) -! chi_b_p_E_p = (1-w_j) * chi_b_p_E_j + w_j * chi_b_p_E_jp1 -! END IF -! ScatAngle = chi_b_p_E_p -! -! !write(*,*) (ScatAngle/ACOS(-1.0)*180), I_jp1, szB -!END SUBROUTINE TLU_Scat_Interpol SUBROUTINE DSMC_Relax_Col_LauxTSHO(iPair) !=================================================================================================================================== @@ -352,10 +164,8 @@ SUBROUTINE DSMC_Relax_Col_LauxTSHO(iPair) USE MOD_part_tools ,ONLY: GetParticleWeight USE MOD_MCC_Vars ,ONLY: UseMCC, SpecXSec USE MOD_MCC_XSec ,ONLY: XSec_CalcElecRelaxProb, XSec_ElectronicRelaxation -#if (PP_TimeDiscMethod==42) USE MOD_MCC_Vars ,ONLY: XSec_Relaxation USE MOD_Particle_Analyze_Vars ,ONLY: CalcRelaxProb -#endif #ifdef CODE_ANALYZE USE MOD_Globals ,ONLY: Abort USE MOD_Globals ,ONLY: unit_stdout,myrank @@ -485,15 +295,15 @@ SUBROUTINE DSMC_Relax_Col_LauxTSHO(iPair) IF(ProbVib1.GT.iRan) DoVib1 = .TRUE. END IF -#if (PP_TimeDiscMethod==42) -IF(CalcRelaxProb) THEN - IF(XSec_Relaxation) THEN - IF(DoVib1) THEN - SpecXSec(iCase)%VibCount = SpecXSec(iCase)%VibCount + 1.0 + IF (DSMC%ReservoirSimu) THEN + IF(CalcRelaxProb) THEN + IF(XSec_Relaxation) THEN + IF(DoVib1) THEN + SpecXSec(iCase)%VibCount = SpecXSec(iCase)%VibCount + 1.0 + END IF + END IF END IF END IF -END IF -#endif IF((SpecDSMC(iSpec2)%InterID.EQ.2).OR.(SpecDSMC(iSpec2)%InterID.EQ.20)) THEN CALL RANDOM_NUMBER(iRan) @@ -527,17 +337,17 @@ SUBROUTINE DSMC_Relax_Col_LauxTSHO(iPair) FakXi = 0.5*Xi - 1. ! exponent factor of DOF, substitute of Xi_c - Xi_vib, laux diss page 40 -#if (PP_TimeDiscMethod==42) -IF(CalcRelaxProb) THEN - IF(XSec_Relaxation) THEN - IF(DoVib2) THEN - SpecXSec(iCase)%VibCount = SpecXSec(iCase)%VibCount + 1.0 +IF (DSMC%ReservoirSimu) THEN + IF(CalcRelaxProb) THEN + IF(XSec_Relaxation) THEN + IF(DoVib2) THEN + SpecXSec(iCase)%VibCount = SpecXSec(iCase)%VibCount + 1.0 + END IF END IF END IF + ! Reservoir simulation for obtaining the reaction rate at one given point does not require to perform the reaction + IF (DSMC%ReservoirSimuRate) RETURN END IF -! Reservoir simulation for obtaining the reaction rate at one given point does not require to perform the reaction -IF (DSMC%ReservoirSimuRate) RETURN -#endif !--------------------------------------------------------------------------------------------------! ! Electronic Relaxation / Transition @@ -672,12 +482,12 @@ SUBROUTINE DSMC_Relax_Col_LauxTSHO(iPair) ! deltaV particle 1 (post collision particle 1 velocity in laboratory frame) PartState(4,iPart1) = VeloMx + FracMassCent2*cRelaNew(1) - PartState(5,iPart1) = VeloMy + FracMassCent2*cRelaNew(2) - PartState(6,iPart1) = VeloMz + FracMassCent2*cRelaNew(3) + PartState(5,iPart1) = VeloMy + FracMassCent2*cRelaNew(2) + PartState(6,iPart1) = VeloMz + FracMassCent2*cRelaNew(3) ! deltaV particle 2 (post collision particle 2 velocity in laboratory frame) PartState(4,iPart2) = VeloMx - FracMassCent1*cRelaNew(1) - PartState(5,iPart2) = VeloMy - FracMassCent1*cRelaNew(2) - PartState(6,iPart2) = VeloMz - FracMassCent1*cRelaNew(3) + PartState(5,iPart2) = VeloMy - FracMassCent1*cRelaNew(2) + PartState(6,iPart2) = VeloMz - FracMassCent1*cRelaNew(3) #ifdef CODE_ANALYZE Energy_new= 0.5*Species(iSpec2)%MassIC*((VeloMx - FracMassCent1*cRelaNew(1))**2 & @@ -761,11 +571,8 @@ SUBROUTINE DSMC_Relax_Col_Gimelshein(iPair) REAL :: Weight1, Weight2 #endif /* CODE_ANALYZE */ !=================================================================================================================================== - -#if (PP_TimeDiscMethod==42) ! Reservoir simulation for obtaining the reaction rate at one given point does not require to perform the reaction -IF (DSMC%ReservoirSimuRate) RETURN -#endif +IF (DSMC%ReservoirSimu.AND.DSMC%ReservoirSimuRate) RETURN iPart1 = Coll_pData(iPair)%iPart_p1 iPart2 = Coll_pData(iPair)%iPart_p2 @@ -962,7 +769,7 @@ SUBROUTINE DSMC_Relax_Col_Gimelshein(iPair) ! --------------------------------------------------------------------------------------------------! ! Multi-mode relaxation with the Metropolis-Hastings method ! --------------------------------------------------------------------------------------------------! - CALL DSMC_VibRelaxPoly(iPair,iPart2,FakXi) + CALL DSMC_VibRelaxPoly(iPair,iPart2,FakXi) ELSE ! --------------------------------------------------------------------------------------------------! ! Single-mode relaxation of a previously selected mode @@ -1030,7 +837,7 @@ SUBROUTINE DSMC_Relax_Col_Gimelshein(iPair) ! Relaxation of first particle IF ( DoElec1 ) THEN ! calculate energy for electronic relaxation of particle 1 - Coll_pData(iPair)%Ec = Coll_pData(iPair)%Ec + PartStateIntEn(3,iPart1)*GetParticleWeight(iPart1) + Coll_pData(iPair)%Ec = Coll_pData(iPair)%Ec + PartStateIntEn(3,iPart1)*GetParticleWeight(iPart1) CALL ElectronicEnergyExchange(iPair,iPart1,FakXi) Coll_pData(iPair)%Ec = Coll_pData(iPair)%Ec - PartStateIntEn(3,iPart1)*GetParticleWeight(iPart1) END IF @@ -1038,9 +845,9 @@ SUBROUTINE DSMC_Relax_Col_Gimelshein(iPair) ! Electronic relaxation of second particle IF ( DoElec2 ) THEN ! calculate energy for electronic relaxation of particle 2 - Coll_pData(iPair)%Ec = Coll_pData(iPair)%Ec + PartStateIntEn(3,iPart2)*GetParticleWeight(iPart2) + Coll_pData(iPair)%Ec = Coll_pData(iPair)%Ec + PartStateIntEn(3,iPart2)*GetParticleWeight(iPart2) CALL ElectronicEnergyExchange(iPair,iPart2,FakXi) - Coll_pData(iPair)%Ec = Coll_pData(iPair)%Ec - PartStateIntEn(3,iPart2)*GetParticleWeight(iPart2) + Coll_pData(iPair)%Ec = Coll_pData(iPair)%Ec - PartStateIntEn(3,iPart2)*GetParticleWeight(iPart2) END IF !--------------------------------------------------------------------------------------------------! ! Calculation of new particle velocities @@ -1066,12 +873,12 @@ SUBROUTINE DSMC_Relax_Col_Gimelshein(iPair) ! deltaV particle 1 (post collision particle 1 velocity in laboratory frame) PartState(4,iPart1) = VeloMx + FracMassCent2*cRelaNew(1) - PartState(5,iPart1) = VeloMy + FracMassCent2*cRelaNew(2) - PartState(6,iPart1) = VeloMz + FracMassCent2*cRelaNew(3) + PartState(5,iPart1) = VeloMy + FracMassCent2*cRelaNew(2) + PartState(6,iPart1) = VeloMz + FracMassCent2*cRelaNew(3) ! deltaV particle 2 (post collision particle 2 velocity in laboratory frame) PartState(4,iPart2) = VeloMx - FracMassCent1*cRelaNew(1) - PartState(5,iPart2) = VeloMy - FracMassCent1*cRelaNew(2) - PartState(6,iPart2) = VeloMz - FracMassCent1*cRelaNew(3) + PartState(5,iPart2) = VeloMy - FracMassCent1*cRelaNew(2) + PartState(6,iPart2) = VeloMz - FracMassCent1*cRelaNew(3) #ifdef CODE_ANALYZE Energy_new= 0.5*Species(PartSpecies(iPart2))%MassIC*((VeloMx - FracMassCent1*cRelaNew(1))**2 & @@ -1118,12 +925,10 @@ SUBROUTINE DSMC_perform_collision(iPair, iElem, NodeVolume, NodePartNum) USE MOD_Particle_Vars ,ONLY: PartState, WriteMacroVolumeValues, Symmetry USE MOD_Particle_Vars ,ONLY: UseRotRefFrame, PDM, PartVeloRotRef, RotRefFrameOmega USE MOD_TimeDisc_Vars ,ONLY: TEnd, Time -#if (PP_TimeDiscMethod==42) USE MOD_DSMC_Vars ,ONLY: RadialWeighting USE MOD_Particle_Vars ,ONLY: usevMPF, Species, PartSpecies USE MOD_Particle_Analyze_Vars ,ONLY: CalcCollRates USE MOD_part_tools ,ONLY: GetParticleWeight -#endif ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -1139,24 +944,21 @@ SUBROUTINE DSMC_perform_collision(iPair, iElem, NodeVolume, NodePartNum) LOGICAL :: RelaxToDo INTEGER :: iPart1, iPart2 ! Colliding particles 1 and 2 REAL :: Distance -#if (PP_TimeDiscMethod==42) REAL :: MacroParticleFactor, PairWeight -#endif !=================================================================================================================================== - -#if (PP_TimeDiscMethod==42) -IF(CalcCollRates) THEN - PairWeight = (GetParticleWeight(Coll_pData(iPair)%iPart_p1) + GetParticleWeight(Coll_pData(iPair)%iPart_p2))/2. - IF(usevMPF.OR.RadialWeighting%DoRadialWeighting) THEN - ! Weighting factor already included in the PairWeight - MacroParticleFactor = 1. - ELSE - ! Weighting factor should be the same for all species anyway (BGG: first species is the non-BGG particle species) - MacroParticleFactor = Species(PartSpecies(Coll_pData(iPair)%iPart_p1))%MacroParticleFactor +IF (DSMC%ReservoirSimu) THEN + IF(CalcCollRates) THEN + PairWeight = (GetParticleWeight(Coll_pData(iPair)%iPart_p1) + GetParticleWeight(Coll_pData(iPair)%iPart_p2))/2. + IF(usevMPF.OR.RadialWeighting%DoRadialWeighting) THEN + ! Weighting factor already included in the PairWeight + MacroParticleFactor = 1. + ELSE + ! Weighting factor should be the same for all species anyway (BGG: first species is the non-BGG particle species) + MacroParticleFactor = Species(PartSpecies(Coll_pData(iPair)%iPart_p1))%MacroParticleFactor + END IF + DSMC%NumColl(Coll_pData(iPair)%PairType) = DSMC%NumColl(Coll_pData(iPair)%PairType) + PairWeight*MacroParticleFactor END IF - DSMC%NumColl(Coll_pData(iPair)%PairType) = DSMC%NumColl(Coll_pData(iPair)%PairType) + PairWeight*MacroParticleFactor END IF -#endif iPart1 = Coll_pData(iPair)%iPart_p1 iPart2 = Coll_pData(iPair)%iPart_p2 @@ -1292,7 +1094,7 @@ SUBROUTINE ReactionDecision(iPair, RelaxToDo, iElem, NodeVolume, NodePartNum) ReactionProbArray = 0. ! Reset the complete array (only populated for the specific collision case) PerformReaction = .FALSE. -DO iPath = 1, ChemReac%CollCaseInfo(iCase)%NumOfReactionPaths +DO iPath = 1, ChemReac%CollCaseInfo(iCase)%NumOfReactionPaths ReacTest = ChemReac%CollCaseInfo(iCase)%ReactionIndex(iPath) IF(TRIM(ChemReac%ReactModel(ReacTest)).EQ.'QK') THEN CALL QK_TestReaction(iPair,ReacTest,PerformReaction(iPath)) @@ -1335,7 +1137,7 @@ SUBROUTINE ReactionDecision(iPair, RelaxToDo, iElem, NodeVolume, NodePartNum) RelaxToDo = .FALSE. IF(ReacCounter.GT.1) THEN ! Determine which reaction will occur, perform it and leave the loop - ReactionProb = ReactionProb + 1./REAL(ReacCounter) + ReactionProb = ReactionProb + 1./REAL(ReacCounter) IF(ReactionProb.GT.iRan) THEN CALL DSMC_Chemistry(iPair, ReacTest) ! Exit the routine @@ -1398,51 +1200,6 @@ SUBROUTINE ReactionDecision(iPair, RelaxToDo, iElem, NodeVolume, NodePartNum) END IF END IF -! ! ############################################################################################################################### ! -! CASE(16) ! simple CEX/MEX -! ! ############################################################################################################################### ! -! iReac = ChemReac%ReactNum(PartSpecies(iPart1), PartSpecies(iPart2), 1) -! IF (ChemReac%DoScat(iReac)) THEN! MEX -! CALL DSMC_Scat_Col(iPair) -! ELSE -! sigmaCEX = (ChemReac%CEXa(iReac)*0.5*LOG10(Coll_pData(iPair)%cRela2) + ChemReac%CEXb(iReac)) -! sigmaMEX = (ChemReac%MEXa(iReac)*0.5*LOG10(Coll_pData(iPair)%cRela2) + ChemReac%MEXb(iReac)) -! ReactionProb=0. -! IF ((sigmaMEX.EQ.0.).AND.(sigmaCEX.GT.0.)) THEN -! ReactionProb=1. -! ELSEIF ((sigmaMEX.GT.0.).AND.(sigmaCEX.GE.0.)) THEN -! ReactionProb=(sigmaCEX/sigmaMEX)/((sigmaCEX/sigmaMEX)+1) -! ELSE -! CALL Abort(& -! __STAMP__& -! ,'ERROR! CEX/MEX cross sections are both zero or at least one of them is negative.') -! END IF -! #if (PP_TimeDiscMethod==42) -! IF (.NOT.DSMC%ReservoirRateStatistic) THEN -! ChemReac%NumReac(iReac) = ChemReac%NumReac(iReac) + ReactionProb ! for calculation of reaction rate coefficient -! ChemReac%ReacCount(iReac) = ChemReac%ReacCount(iReac) + 1 -! END IF -! #endif -! CALL RANDOM_NUMBER(iRan) -! IF (ReactionProb.GT.iRan) THEN !CEX, otherwise MEX -! #if (PP_TimeDiscMethod==42) -! ! Reservoir simulation for obtaining the reaction rate at one given point does not require to perform the reaction -! IF (.NOT.DSMC%ReservoirSimuRate) THEN -! #endif -! CALL simpleCEX(iReac, iPair) -! #if (PP_TimeDiscMethod==42) -! END IF -! IF (DSMC%ReservoirRateStatistic) THEN -! ChemReac%NumReac(iReac) = ChemReac%NumReac(iReac) + 1 ! for calculation of reaction rate coefficient -! END IF -! #endif -! ELSE -! CALL DSMC_Elastic_Col(iPair) -! CALL simpleMEX(iReac, iPair) -! END IF -! END IF !ChemReac%DoScat(iReac) -! RelaxToDo = .FALSE. - END SUBROUTINE ReactionDecision diff --git a/src/particles/dsmc/dsmc_collision_prob.f90 b/src/particles/dsmc/dsmc_collision_prob.f90 index 2fe475165..e9a506178 100644 --- a/src/particles/dsmc/dsmc_collision_prob.f90 +++ b/src/particles/dsmc/dsmc_collision_prob.f90 @@ -240,33 +240,33 @@ SUBROUTINE DSMC_prob_calc(iElem, iPair, NodeVolume) DSMC%CollProbMeanCount = DSMC%CollProbMeanCount + 1 END IF -#if (PP_TimeDiscMethod==42) -! Sum of collision probabilities for the collision pair, required for the correct reaction rate -IF(ChemReac%NumOfReact.GT.0) THEN - IF (ChemReac%CollCaseInfo(iCase)%NumOfReactionPaths.GT.0) THEN - CollProb = Coll_pData(iPair)%Prob - IF(SpecDSMC(iSpec_p1)%UseCollXSec) THEN - ! Calculate the collision probability for the null collision probability case - IF(BGGas%BackgroundSpecies(iSpec_p2)) THEN - IF(XSec_NullCollision) THEN - IF(BGGas%UseDistribution) THEN - CollProb = CollProb * SpecXSec(iCase)%ProbNullElem(iElem) +IF (DSMC%ReservoirSimu) THEN + ! Sum of collision probabilities for the collision pair, required for the correct reaction rate + IF(ChemReac%NumOfReact.GT.0) THEN + IF (ChemReac%CollCaseInfo(iCase)%NumOfReactionPaths.GT.0) THEN + CollProb = Coll_pData(iPair)%Prob + IF(SpecDSMC(iSpec_p1)%UseCollXSec) THEN + ! Calculate the collision probability for the null collision probability case + IF(BGGas%BackgroundSpecies(iSpec_p2)) THEN + IF(XSec_NullCollision) THEN + IF(BGGas%UseDistribution) THEN + CollProb = CollProb * SpecXSec(iCase)%ProbNullElem(iElem) + ELSE + CollProb = CollProb * SpecXSec(iCase)%ProbNull + END IF ELSE - CollProb = CollProb * SpecXSec(iCase)%ProbNull + IF(BGGas%UseDistribution)THEN + CollProb = CollProb * BGGas%SpeciesFractionElem(BGGas%MapSpecToBGSpec(iSpec_p2),iElem) + ELSE + CollProb = CollProb * BGGas%SpeciesFraction(BGGas%MapSpecToBGSpec(iSpec_p2)) + END IF ! BGGas%UseDistribution END IF - ELSE - IF(BGGas%UseDistribution)THEN - CollProb = CollProb * BGGas%SpeciesFractionElem(BGGas%MapSpecToBGSpec(iSpec_p2),iElem) - ELSE - CollProb = CollProb * BGGas%SpeciesFraction(BGGas%MapSpecToBGSpec(iSpec_p2)) - END IF ! BGGas%UseDistribution END IF END IF + ChemReac%ReacCollMean(iCase) = ChemReac%ReacCollMean(iCase) + CollProb END IF - ChemReac%ReacCollMean(iCase) = ChemReac%ReacCollMean(iCase) + CollProb END IF END IF -#endif END SUBROUTINE DSMC_prob_calc diff --git a/src/particles/dsmc/dsmc_electronic_model.f90 b/src/particles/dsmc/dsmc_electronic_model.f90 index 242371916..bcf25dab7 100644 --- a/src/particles/dsmc/dsmc_electronic_model.f90 +++ b/src/particles/dsmc/dsmc_electronic_model.f90 @@ -29,10 +29,6 @@ MODULE MOD_DSMC_ElectronicModel MODULE PROCEDURE InitElectronShell END INTERFACE -INTERFACE TVEEnergyExchange - MODULE PROCEDURE TVEEnergyExchange -END INTERFACE - INTERFACE ReadSpeciesLevel MODULE PROCEDURE ReadSpeciesLevel END INTERFACE @@ -341,7 +337,7 @@ SUBROUTINE ElectronicEnergyExchange(iPair,iPart1,FakXi, NewPart, XSec_Level) (1.-LocRelaxProb)*ElectronicDistriPart(iPart1)%DistriFunc(iQua+1) + & LocRelaxProb * SpecDSMC(iSpec)%ElectronicState(1,iQua) *EXP (-tmpExp)/ElectronicPartition ELSE - ElectronicDistriPart(iPart1)%DistriFunc(iQua+1) = (1.-LocRelaxProb)*ElectronicDistriPart(iPart1)%DistriFunc(iQua+1) + ElectronicDistriPart(iPart1)%DistriFunc(iQua+1) = (1.-LocRelaxProb)*ElectronicDistriPart(iPart1)%DistriFunc(iQua+1) END IF ! ElectronicDistriPart(iPart1)%DistriFunc(iQua+1) = SpecDSMC(iSpec)%ElectronicState(1,iQua) * & ! EXP ( - SpecDSMC(iSpec)%ElectronicState(2,iQua) / TransElec)/ElectronicPartition @@ -497,7 +493,7 @@ SUBROUTINE LT_ElectronicEnergyExchange(iPartIndx_Node, nPart, NodeVolume) nElecRelaxSpec =0; nElecRelax=0 DO iLoop = 1, nPart iPart = iPartIndx_Node(iLoop) - iSpec = PartSpecies(iPart) + iSpec = PartSpecies(iPart) IF((SpecDSMC(iSpec)%InterID.NE.4).AND.(.NOT.SpecDSMC(iSpec)%FullyIonized)) THEN IF (.NOT.ElecRelaxPart(iPart)) CYCLE partWeight = GetParticleWeight(iPart) @@ -532,7 +528,7 @@ SUBROUTINE LT_ElectronicEnergyExchange(iPartIndx_Node, nPart, NodeVolume) DO iLoop = 1, nElecRelax iPart = iPartIndx_NodeRelaxElec(iLoop) iSpec = PartSpecies(iPart) - partWeight = GetParticleWeight(iPart) + partWeight = GetParticleWeight(iPart) CALL RANDOM_NUMBER(iRan) iQua = INT( ( SpecDSMC(iSpec)%MaxElecQuant ) * iRan) ElectronicPartitionTemp = SpecDSMC(iSpec)%ElectronicState(1,iQua) * EXP(-SpecDSMC(iSpec)%ElectronicState(2,iQua)/TEqui) @@ -544,12 +540,12 @@ SUBROUTINE LT_ElectronicEnergyExchange(iPartIndx_Node, nPart, NodeVolume) ElectronicPartitionTemp = SpecDSMC(iSpec)%ElectronicState(1,iQua) * EXP(-SpecDSMC(iSpec)%ElectronicState(2,iQua)/TEqui) CALL RANDOM_NUMBER(iRan) END DO - iQua = MAX(iQua,1) + iQua = MAX(iQua,1) PartStateIntEn( 3,iPart) = BoltzmannConst*SpecDSMC(iSpec)%ElectronicState(2,iQua) IF (TEqui.GT.SpecDSMC(iSpec)%MaxMeanXiElec(2)) THEN SkipEnergyCons(iSpec)= .TRUE. IF ((OldEn - (PartStateIntEn(3,iPart)*partWeight)).LT.0.0) THEN - DO WHILE ((OldEn - (PartStateIntEn(3,iPart)*partWeight)).LT.0.0) + DO WHILE ((OldEn - (PartStateIntEn(3,iPart)*partWeight)).LT.0.0) iQua = iQua - 1 PartStateIntEn(3,iPart) = BoltzmannConst*SpecDSMC(iSpec)%ElectronicState(2,iQua) IF (iQua.EQ.0) EXIT @@ -566,7 +562,7 @@ SUBROUTINE LT_ElectronicEnergyExchange(iPartIndx_Node, nPart, NodeVolume) ! 8.) Determine the new particle state and ensure energy conservation by scaling the new velocities with the factor alpha. alpha = SQRT(OldEn/NewEn) DO iLoop = 1, nPart - iPart = iPartIndx_Node(iLoop) + iPart = iPartIndx_Node(iLoop) PartState(4:6,iPart) = vBulkAll(1:3) + alpha*(PartState(4:6,iPart)-vBulkAll(1:3)) END DO @@ -575,7 +571,7 @@ END SUBROUTINE LT_ElectronicEnergyExchange SUBROUTINE LT_ElectronicEnergyExchangeChem(iPartIndx_Node, nPart) !=================================================================================================================================== -!> Subroutine for the electronic excitation of chemical reacting particles, same steps as LT_ElectronicEnergyExchange but only for +!> Subroutine for the electronic excitation of chemical reacting particles, same steps as LT_ElectronicEnergyExchange but only for !> chemical reacting particles assuming an thermal equilibrium between translation and electronical excitation after the chemical !> reaction !=================================================================================================================================== @@ -621,16 +617,16 @@ SUBROUTINE LT_ElectronicEnergyExchangeChem(iPartIndx_Node, nPart) DO iLoop = 1, nPart iPart = iPartIndx_Node(iLoop) partWeight = GetParticleWeight(iPart) - iSpec = PartSpecies(iPart) - V_rel(1:3)=PartState(4:6,iPart)-vBulkAll(1:3) - vmag2 = V_rel(1)**2 + V_rel(2)**2 + V_rel(3)**2 + iSpec = PartSpecies(iPart) + V_rel(1:3)=PartState(4:6,iPart)-vBulkAll(1:3) + vmag2 = V_rel(1)**2 + V_rel(2)**2 + V_rel(3)**2 OldEn = OldEn + 0.5*Species(iSpec)%MassIC * vmag2*partWeight END DO NewEn = OldEn DO iLoop = 1, nPart iPart = iPartIndx_Node(iLoop) - iSpec = PartSpecies(iPart) + iSpec = PartSpecies(iPart) IF((SpecDSMC(iSpec)%InterID.NE.4).AND.(.NOT.SpecDSMC(iSpec)%FullyIonized)) THEN partWeight = GetParticleWeight(iPart) OldEn = OldEn + PartStateIntEn(3,iPart)* partWeight @@ -672,13 +668,13 @@ SUBROUTINE LT_ElectronicEnergyExchangeChem(iPartIndx_Node, nPart) DO iSpec = 1, nSpecies Xi_ElecTotal = Xi_ElecTotal + Xi_ElecSpec(iSpec)*totalWeightSpec(iSpec) END DO - + TempEn = (3.*(nPart-1.)/nPart*totalWeight+Xi_ElecTotal)/2.*BoltzmannConst*TEqui IF (TempEn.GT.OldEn) THEN MaxTemp = TEqui ELSE MinTemp = TEqui - END IF + END IF END DO ElectronicPartition = 0. @@ -708,7 +704,7 @@ SUBROUTINE LT_ElectronicEnergyExchangeChem(iPartIndx_Node, nPart) nElecRelax = nElecRelax + 1 nElecRelaxSpec(iSpec) = nElecRelaxSpec(iSpec) + 1 iPartIndx_NodeRelaxElec(nElecRelax) = iPart - partWeight = GetParticleWeight(iPart) + partWeight = GetParticleWeight(iPart) CALL RANDOM_NUMBER(iRan) iQua = INT( ( SpecDSMC(iSpec)%MaxElecQuant ) * iRan) ElectronicPartitionTemp = SpecDSMC(iSpec)%ElectronicState(1,iQua) * EXP(-SpecDSMC(iSpec)%ElectronicState(2,iQua)/TEqui) @@ -720,12 +716,12 @@ SUBROUTINE LT_ElectronicEnergyExchangeChem(iPartIndx_Node, nPart) ElectronicPartitionTemp = SpecDSMC(iSpec)%ElectronicState(1,iQua) * EXP(-SpecDSMC(iSpec)%ElectronicState(2,iQua)/TEqui) CALL RANDOM_NUMBER(iRan) END DO - iQua = MAX(iQua,1) + iQua = MAX(iQua,1) PartStateIntEn( 3,iPart) = BoltzmannConst*SpecDSMC(iSpec)%ElectronicState(2,iQua) IF (TEqui.GT.SpecDSMC(iSpec)%MaxMeanXiElec(2)) THEN SkipEnergyCons(iSpec)= .TRUE. IF ((OldEn - (PartStateIntEn(3,iPart)*partWeight)).LT.0.0) THEN - DO WHILE ((OldEn - (PartStateIntEn(3,iPart)*partWeight)).LT.0.0) + DO WHILE ((OldEn - (PartStateIntEn(3,iPart)*partWeight)).LT.0.0) iQua = iQua - 1 PartStateIntEn(3,iPart) = BoltzmannConst*SpecDSMC(iSpec)%ElectronicState(2,iQua) IF (iQua.EQ.0) EXIT @@ -744,7 +740,7 @@ SUBROUTINE LT_ElectronicEnergyExchangeChem(iPartIndx_Node, nPart) alpha = SQRT(OldEn/NewEn) DO iLoop = 1, nPart - iPart = iPartIndx_Node(iLoop) + iPart = iPartIndx_Node(iLoop) PartState(4:6,iPart) = vBulkAll(1:3) + alpha*(PartState(4:6,iPart)-vBulkAll(1:3)) END DO @@ -753,7 +749,7 @@ END SUBROUTINE LT_ElectronicEnergyExchangeChem SUBROUTINE LT_ElectronicExc_ConstructPartList(iPartIndx_NodeTotal, iPartIndx_NodeTotalElecExc, nPart, nPartRelax) !=================================================================================================================================== -!> Construct List of Particles that must be checked for electronic excitation. +!> Construct List of Particles that must be checked for electronic excitation. !> Sort out the particles that have already been relaxed by a chemical reaction. !=================================================================================================================================== ! MODULES @@ -865,13 +861,13 @@ SUBROUTINE CalcMoments_ElectronicExchange(nPart, iPartIndx_Node, nSpec, vBulkAll DO iLoop = 1, nPart iPart = iPartIndx_Node(iLoop) partWeight = GetParticleWeight(iPart) - iSpec = PartSpecies(iPart) + iSpec = PartSpecies(iPart) V_rel(1:3)=PartState(4:6,iPart)-vBulkSpec(1:3,iSpec) - vmag2 = V_rel(1)**2 + V_rel(2)**2 + V_rel(3)**2 + vmag2 = V_rel(1)**2 + V_rel(2)**2 + V_rel(3)**2 u2Spec(iSpec) = u2Spec(iSpec) + vmag2*partWeight - V_rel(1:3)=PartState(4:6,iPart)-vBulkAll(1:3) - vmag2 = V_rel(1)**2 + V_rel(2)**2 + V_rel(3)**2 + V_rel(1:3)=PartState(4:6,iPart)-vBulkAll(1:3) + vmag2 = V_rel(1)**2 + V_rel(2)**2 + V_rel(3)**2 OldEn = OldEn + 0.5*Species(iSpec)%MassIC * vmag2*partWeight IF((SpecDSMC(iSpec)%InterID.NE.4).AND.(.NOT.SpecDSMC(iSpec)%FullyIonized)) THEN EElecSpec(iSpec) = EElecSpec(iSpec) + PartStateIntEn(3,iPart) * partWeight @@ -880,7 +876,7 @@ SUBROUTINE CalcMoments_ElectronicExchange(nPart, iPartIndx_Node, nSpec, vBulkAll IF (nSpecies.GT.1) THEN SpecTemp = 0.0 - EnerTotal = 0.0 + EnerTotal = 0.0 tempweight = 0.0; tempweight2 = 0.0; tempmass = 0.0; vBulkTemp = 0.0 DO iSpec = 1, nSpecies IF ((nSpec(iSpec).GE.2).AND.(.NOT.ALMOSTZERO(u2Spec(iSpec)))) THEN @@ -891,9 +887,9 @@ SUBROUTINE CalcMoments_ElectronicExchange(nPart, iPartIndx_Node, nSpec, vBulkAll EnerTotal = EnerTotal + totalWeightSpec(iSpec) * Species(iSpec)%MassIC / 2. * vmag2 tempweight = tempweight + totalWeightSpec(iSpec) tempweight2 = tempweight2 + totalWeightSpec2(iSpec) - tempmass = tempmass + totalWeightSpec(iSpec) * Species(iSpec)%MassIC - vBulkTemp(1:3) = vBulkTemp(1:3) + vBulkSpec(1:3,iSpec)*totalWeightSpec(iSpec) * Species(iSpec)%MassIC - END IF + tempmass = tempmass + totalWeightSpec(iSpec) * Species(iSpec)%MassIC + vBulkTemp(1:3) = vBulkTemp(1:3) + vBulkSpec(1:3,iSpec)*totalWeightSpec(iSpec) * Species(iSpec)%MassIC + END IF END DO vBulkTemp(1:3) = vBulkTemp(1:3) / tempmass @@ -1032,7 +1028,7 @@ SUBROUTINE EnergyConsElec(nPart, nElecRelax, nElecRelaxSpec, iPartIndx_NodeRelax DO iSpec = 1, nSpecies IF (SkipEnergyCons(iSpec)) CYCLE IF (NewEnElec(iSpec).GT.0.0) THEN - alpha(iSpec) = OldEn/NewEnElec(iSpec)*(Xi_ElecSpec(iSpec)*nElecRelaxSpec(iSpec)/(3.*(nPart-1.)+Xi_ElecTotal)) + alpha(iSpec) = OldEn/NewEnElec(iSpec)*(Xi_ElecSpec(iSpec)*nElecRelaxSpec(iSpec)/(3.*(nPart-1.)+Xi_ElecTotal)) ELSE alpha(iSpec) = 0.0 END IF @@ -1041,16 +1037,16 @@ SUBROUTINE EnergyConsElec(nPart, nElecRelax, nElecRelaxSpec, iPartIndx_NodeRelax iPart = iPartIndx_NodeRelaxElec(iLoop) partWeight = GetParticleWeight(iPart) iSpec = PartSpecies(iPart) - IF (SkipEnergyCons(iSpec)) CYCLE + IF (SkipEnergyCons(iSpec)) CYCLE betaV = alpha(iSpec)*PartStateIntEn( 3,iPart) DO iQuant = 1, SpecDSMC(iSpec)%MaxElecQuant - 1 IF (betaV.LT.BoltzmannConst * SpecDSMC(iSpec)%ElectronicState(2,iQuant)) THEN - iQuaMax = iQuant + iQuaMax = iQuant EXIT END IF IF(iQuant.EQ.SpecDSMC(iSpec)%MaxElecQuant - 1) iQuaMax = iQuant END DO - Prob = (betaV-BoltzmannConst*SpecDSMC(iSpec)%ElectronicState(2,iQuaMax-1)) & + Prob = (betaV-BoltzmannConst*SpecDSMC(iSpec)%ElectronicState(2,iQuaMax-1)) & / (BoltzmannConst*(SpecDSMC(iSpec)%ElectronicState(2,iQuaMax) - SpecDSMC(iSpec)%ElectronicState(2,iQuaMax-1))) CALL RANDOM_NUMBER(iRan) IF (iRan.GT.Prob) THEN @@ -1061,7 +1057,7 @@ SUBROUTINE EnergyConsElec(nPart, nElecRelax, nElecRelaxSpec, iPartIndx_NodeRelax PartStateIntEn(3,iPart) = BoltzmannConst*SpecDSMC(iSpec)%ElectronicState(2,iQuaMax) END IF IF ((OldEn - (PartStateIntEn(3,iPart)*partWeight)).LT.0.0) THEN - DO WHILE ((OldEn - (PartStateIntEn(3,iPart)*partWeight)).LT.0.0) + DO WHILE ((OldEn - (PartStateIntEn(3,iPart)*partWeight)).LT.0.0) iQuant = iQuant - 1 PartStateIntEn(3,iPart) = BoltzmannConst*SpecDSMC(iSpec)%ElectronicState(2,iQuant) IF (iQuant.EQ.0) EXIT @@ -1069,78 +1065,76 @@ SUBROUTINE EnergyConsElec(nPart, nElecRelax, nElecRelaxSpec, iPartIndx_NodeRelax END IF OldEn = OldEn - PartStateIntEn(3,iPart)*partWeight END DO -END IF +END IF END SUBROUTINE EnergyConsElec SUBROUTINE TVEEnergyExchange(CollisionEnergy,iPart1,FakXi) !=================================================================================================================================== -! Electronic energy exchange +! Translational-vibrational-electronic energy exchange !=================================================================================================================================== - USE MOD_DSMC_Vars, ONLY : DSMC, SpecDSMC, PartStateIntEn - USE MOD_Particle_Vars, ONLY : PartSpecies - USE MOD_Globals_Vars, ONLY : BoltzmannConst +USE MOD_DSMC_Vars ,ONLY: DSMC, SpecDSMC, PartStateIntEn +USE MOD_Particle_Vars ,ONLY: PartSpecies +USE MOD_Globals_Vars ,ONLY: BoltzmannConst ! IMPLICIT VARIABLE HANDLING - IMPLICIT NONE +IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT VARIABLES - INTEGER, INTENT(IN) :: iPart1 - REAL, INTENT(IN) :: FakXi +INTEGER, INTENT(IN) :: iPart1 +REAL, INTENT(IN) :: FakXi !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES - REAL, INTENT(INOUT) :: CollisionEnergy ! +REAL, INTENT(INOUT) :: CollisionEnergy !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES - INTEGER :: iQuaMax, MaxElecQuant, iQua ! , iQuaMax3 - INTEGER :: jQVib, QMaxVib - REAL :: iRan, iRan2, gmax, gtemp, PartStateTemp, iRanVib -!#if ( PP_TimeDiscMethod==42 ) -! INTEGER :: iQuaold -!#endif +INTEGER :: iQuaMax, MaxElecQuant, iQua +INTEGER :: jQVib, QMaxVib +REAL :: iRan, iRan2, gmax, gtemp, PartStateTemp, iRanVib !=================================================================================================================================== - iQuaMax = 0 - ! Determine max electronic quant - MaxElecQuant = SpecDSMC(PartSpecies(iPart1))%MaxElecQuant - 1 -!#if ( PP_TimeDiscMethod==42 ) -! iQuaold=0 -! ! determine old Quant -! DO iQua = 0, MaxElecQuant -! IF ( PartStateIntEn(3,iPart1) / BoltzmannConst .ge. & -! SpecDSMC(PartSpecies(iPart1))%ElectronicState(2,iQua) ) THEN -! iQuaold = iQua -! ELSE -! ! exit loop -! EXIT -! END IF -! END DO -!#endif - ! determine maximal Quant and term according to Eq (7) of Liechty - gmax = 0 - PartStateTemp = CollisionEnergy / BoltzmannConst - DO iQua = 0, MaxElecQuant - IF ( (PartStateTemp & - - SpecDSMC(PartSpecies(iPart1))%ElectronicState(2,iQua) & - - DSMC%GammaQuant * SpecDSMC(PartSpecies(iPart1))%CharaTVib) & - .ge. 0 ) THEN - gtemp = SpecDSMC(PartSpecies(iPart1))%ElectronicState(1,iQua) * & - ( CollisionEnergy - BoltzmannConst * SpecDSMC(PartSpecies(iPart1))%ElectronicState(2,iQua) & - -DSMC%GammaQuant * SpecDSMC(PartSpecies(iPart1))%CharaTVib * BoltzmannConst)**FakXi - ! maximal possible Quant before term goes negative - iQuaMax = iQua - IF ( gtemp .gt. gmax ) THEN - ! Quant of largest value of Eq (7) - gmax = gtemp - END IF +iQuaMax = 0 +! Determine max electronic quant +MaxElecQuant = SpecDSMC(PartSpecies(iPart1))%MaxElecQuant - 1 +! determine maximal Quant and term according to Eq (7) of Liechty +gmax = 0 +PartStateTemp = CollisionEnergy / BoltzmannConst +DO iQua = 0, MaxElecQuant + IF ( (PartStateTemp & + - SpecDSMC(PartSpecies(iPart1))%ElectronicState(2,iQua) & + - DSMC%GammaQuant * SpecDSMC(PartSpecies(iPart1))%CharaTVib) & + .ge. 0 ) THEN + gtemp = SpecDSMC(PartSpecies(iPart1))%ElectronicState(1,iQua) * & + ( CollisionEnergy - BoltzmannConst * SpecDSMC(PartSpecies(iPart1))%ElectronicState(2,iQua) & + -DSMC%GammaQuant * SpecDSMC(PartSpecies(iPart1))%CharaTVib * BoltzmannConst)**FakXi + ! maximal possible Quant before term goes negative + iQuaMax = iQua + IF ( gtemp .gt. gmax ) THEN + ! Quant of largest value of Eq (7) + gmax = gtemp END IF - END DO - ! max iQuant for dicing - QMaxVib = INT(CollisionEnergy/(BoltzmannConst*SpecDSMC(PartSpecies(iPart1))%CharaTVib) & - - DSMC%GammaQuant) - QMaxVib = MIN(QMaxVib + 1, SpecDSMC(PartSpecies(iPart1))%MaxVibQuant) + END IF +END DO +! max iQuant for dicing +QMaxVib = INT(CollisionEnergy/(BoltzmannConst*SpecDSMC(PartSpecies(iPart1))%CharaTVib) & + - DSMC%GammaQuant) +QMaxVib = MIN(QMaxVib + 1, SpecDSMC(PartSpecies(iPart1))%MaxVibQuant) +CALL RANDOM_NUMBER(iRan) +CALL RANDOM_NUMBER(iRanVib) +iQua = INT( ( iQuaMax +1 ) * iRan) +jQVib = INT(iRanVib * QMaxVib) +gtemp =( CollisionEnergy - BoltzmannConst * SpecDSMC(PartSpecies(iPart1))%ElectronicState(2,iQua) & + -(DSMC%GammaQuant + jQVib) * SpecDSMC(PartSpecies(iPart1))%CharaTVib * BoltzmannConst) +IF (gtemp.LE.0.0) THEN + gtemp = 0.0 +ELSE + gtemp = SpecDSMC(PartSpecies(iPart1))%ElectronicState(1,iQua) *(gtemp)**FakXi +END IF +CALL RANDOM_NUMBER(iRan2) +! acceptance-rejection for iQuaElec +DO WHILE ( iRan2 .ge. gtemp / gmax ) CALL RANDOM_NUMBER(iRan) CALL RANDOM_NUMBER(iRanVib) - iQua = INT( ( iQuaMax +1 ) * iRan) + iQua = int( ( iQuaMax +1 ) * iRan) jQVib = INT(iRanVib * QMaxVib) gtemp =( CollisionEnergy - BoltzmannConst * SpecDSMC(PartSpecies(iPart1))%ElectronicState(2,iQua) & -(DSMC%GammaQuant + jQVib) * SpecDSMC(PartSpecies(iPart1))%CharaTVib * BoltzmannConst) @@ -1150,31 +1144,11 @@ SUBROUTINE TVEEnergyExchange(CollisionEnergy,iPart1,FakXi) gtemp = SpecDSMC(PartSpecies(iPart1))%ElectronicState(1,iQua) *(gtemp)**FakXi END IF CALL RANDOM_NUMBER(iRan2) - ! acceptance-rejection for iQuaElec - DO WHILE ( iRan2 .ge. gtemp / gmax ) - CALL RANDOM_NUMBER(iRan) - CALL RANDOM_NUMBER(iRanVib) - iQua = int( ( iQuaMax +1 ) * iRan) - jQVib = INT(iRanVib * QMaxVib) - gtemp =( CollisionEnergy - BoltzmannConst * SpecDSMC(PartSpecies(iPart1))%ElectronicState(2,iQua) & - -(DSMC%GammaQuant + jQVib) * SpecDSMC(PartSpecies(iPart1))%CharaTVib * BoltzmannConst) - IF (gtemp.LE.0.0) THEN - gtemp = 0.0 - ELSE - gtemp = SpecDSMC(PartSpecies(iPart1))%ElectronicState(1,iQua) *(gtemp)**FakXi - END IF - CALL RANDOM_NUMBER(iRan2) - END DO -#if (PP_TimeDiscMethod==42) -! Reservoir simulation for obtaining the reaction rate at one given point does not require to performe the reaction - IF (.NOT.DSMC%ReservoirSimuRate) THEN -#endif - PartStateIntEn(3,iPart1) = BoltzmannConst * SpecDSMC(PartSpecies(iPart1))%ElectronicState(2,iQua) - PartStateIntEn(1,iPart1) = (jQVib + DSMC%GammaQuant) * BoltzmannConst & - * SpecDSMC(PartSpecies(iPart1))%CharaTVib -#if (PP_TimeDiscMethod==42) - END IF -#endif +END DO + +PartStateIntEn(3,iPart1) = BoltzmannConst * SpecDSMC(PartSpecies(iPart1))%ElectronicState(2,iQua) +PartStateIntEn(1,iPart1) = (jQVib + DSMC%GammaQuant) * BoltzmannConst & + * SpecDSMC(PartSpecies(iPart1))%CharaTVib END SUBROUTINE TVEEnergyExchange @@ -1389,7 +1363,7 @@ SUBROUTINE CalcProbCorrFactorElec() MinTemp=MIN(DSMC%InstantTXiElec(1,iSpec),DSMC%InstantTransTemp(nSpecies+1)) MaxTemp=MAX(DSMC%InstantTXiElec(1,iSpec),DSMC%InstantTransTemp(nSpecies+1)) Tequi= 0.5*(MaxTemp+MinTemp) - iLoop = 1 + iLoop = 1 OldEn =DSMC%InstantTXiElec(1,iSpec)*DSMC%InstantTXiElec(2,iSpec)+Xi_rel*DSMC%InstantTransTemp(nSpecies+1) NewEn=(CalcXiElec(TEqui, iSpec)+Xi_rel)*Tequi DO WHILE(ABS(OldEn-NewEn).GT.1E-2) @@ -1397,8 +1371,8 @@ SUBROUTINE CalcProbCorrFactorElec() MaxTemp = TEqui ELSE MinTemp = TEqui - END IF - Tequi= 0.5*(MaxTemp+MinTemp) + END IF + Tequi= 0.5*(MaxTemp+MinTemp) NewEn=(CalcXiElec(TEqui, iSpec)+Xi_rel)*Tequi iLoop = iLoop + 1 IF (iLoop.EQ.100) THEN diff --git a/src/particles/dsmc/dsmc_init.f90 b/src/particles/dsmc/dsmc_init.f90 index 60e1be226..fb41970ac 100644 --- a/src/particles/dsmc/dsmc_init.f90 +++ b/src/particles/dsmc/dsmc_init.f90 @@ -35,6 +35,7 @@ MODULE MOD_DSMC_Init ! Private Part --------------------------------------------------------------------------------------------------------------------- ! Public Part ---------------------------------------------------------------------------------------------------------------------- PUBLIC :: InitDSMC, FinalizeDSMC +PUBLIC :: SetVarVibProb2Elems !=================================================================================================================================== PUBLIC::DefineParametersDSMC CONTAINS @@ -82,14 +83,13 @@ SUBROUTINE DefineParametersDSMC() 'Time-averaged mean collision probability\n'//& 'Mean collision separation distance over mean free path' , '.FALSE.') CALL prms%CreateLogicalOption( 'Particles-DSMCReservoirSim', & - 'Only TD=Reservoir (42).\n'//& 'Set [TRUE] to disable particle movement. Use for reservoir simulations.' , '.FALSE.') CALL prms%CreateLogicalOption( 'Particles-DSMCReservoirSimRate', & - 'Only TD=Reservoir (42).\n'//& + 'Only with Particles-DSMCReservoirSim = T\n'//& 'Set [TRUE] to disable particle reactions. Only probabilities (rates) are calculated.', & '.FALSE.') CALL prms%CreateLogicalOption( 'Particles-DSMCReservoirStatistic', & - 'Only TD=Reservoir (42).\n'//& + 'Only with Particles-DSMCReservoirSim = T\n'//& 'Probabilities (rates) are calculated\n'//& ' [TRUE] counting reacting particles.\n'//& ' [FALSE] summing reaction probabilities (does not work with Q-K).' , '.FALSE.') @@ -115,7 +115,8 @@ SUBROUTINE DefineParametersDSMC() 'Every mode has its own corrected relaxation probability, comparison with the '//& 'same random number while the previous probability is added to the next', '.FALSE.') CALL prms%CreateLogicalOption( 'Particles-DSMC-CompareLandauTeller'& - ,'Only TD=Reservoir (42). ', '.FALSE.') + ,'Allows the comparison with Landau-Teller equation. Only with Particles-DSMCReservoirSim = T.',& + '.FALSE.') CALL prms%CreateLogicalOption( 'Particles-DSMC-UseOctree'& ,'Use octree method for dynamic grid resolution based on the current mean free path '//& 'and the particle number', '.FALSE.') @@ -291,13 +292,12 @@ SUBROUTINE InitDSMC() USE MOD_DSMC_Vars USE MOD_Mesh_Vars ,ONLY: nElems, NGEo USE MOD_Globals_Vars ,ONLY: Pi, BoltzmannConst, ElementaryCharge -USE MOD_Particle_Vars ,ONLY: nSpecies, Species, PDM, PartSpecies, Symmetry, UseVarTimeStep, usevMPF -USE MOD_Particle_Vars ,ONLY: DoFieldIonization,SampleElecExcitation +USE MOD_Particle_Vars ,ONLY: nSpecies, Species, PDM, Symmetry, UseVarTimeStep, usevMPF +USE MOD_Particle_Vars ,ONLY: DoFieldIonization, SampleElecExcitation USE MOD_DSMC_ParticlePairing ,ONLY: DSMC_init_octree USE MOD_DSMC_ChemInit ,ONLY: DSMC_chemical_init -USE MOD_DSMC_PolyAtomicModel ,ONLY: InitPolyAtomicMolecs, DSMC_SetInternalEnr_Poly +USE MOD_DSMC_PolyAtomicModel ,ONLY: InitPolyAtomicMolecs USE MOD_DSMC_CollisVec ,ONLY: DiceDeflectedVelocityVector4Coll, DiceVelocityVector4Coll, PostCollVec -USE MOD_part_emission_tools ,ONLY: DSMC_SetInternalEnr_LauxVFD USE MOD_DSMC_BGGas ,ONLY: BGGas_RegionsSetInternalTemp #if USE_LOADBALANCE USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance @@ -311,7 +311,7 @@ SUBROUTINE InitDSMC() !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES CHARACTER(32) :: hilf , hilf2 -INTEGER :: iCase, iSpec, jSpec, iPart, iInit, iDOF, VarNum +INTEGER :: iCase, iSpec, jSpec, iInit, iDOF, VarNum INTEGER :: iColl, jColl, pColl ! for collision parameter read in REAL :: A1, A2, delta_ij ! species constant for cross section (p. 24 Laux) LOGICAL :: PostCollPointerSet @@ -343,7 +343,7 @@ SUBROUTINE InitDSMC() DSMC%GammaQuant = GETREAL('Particles-DSMC-GammaQuant') DSMC%ElectronicModel = GETINT('Particles-DSMC-ElectronicModel') IF(SampleElecExcitation.AND.(DSMC%ElectronicModel.NE.3)) CALL CollectiveStop(__STAMP__,& - 'Part-SampElectronicExcitation = T requires Particles-DSMC-ElectronicModel = 3') + 'Part-SampleElectronicExcitation = T requires Particles-DSMC-ElectronicModel = 3') IF (DSMC%ElectronicModel.GT.0) THEN ! Allocate internal energy array WITH electronic energy ALLOCATE(PartStateIntEn(1:3,PDM%maxParticleNumber)) @@ -555,9 +555,9 @@ SUBROUTINE InitDSMC() END IF ! DoFieldIonization.OR.CollisMode.NE.0 IF (CollisMode.EQ.0) THEN -#if (PP_TimeDiscMethod==42) - CALL Abort(__STAMP__, "Free Molecular Flow (CollisMode=0) is not supported for reservoir!") -#endif + IF (DSMC%ReservoirSimu) THEN + CALL Abort(__STAMP__, "Free Molecular Flow (CollisMode=0) is not supported for reservoir!") + END IF ELSE !CollisMode.GT.0 ! species and case assignment arrays ALLOCATE(DSMC%NumColl(CollInf%NumCase +1)) @@ -626,17 +626,15 @@ SUBROUTINE InitDSMC() SpecDSMC(1:nSpecies)%MaxVibQuant = 0 SpecDSMC(1:nSpecies)%CharaTVib = 0 SpecDSMC(1:nSpecies)%EZeroPoint = 0.0 - SpecDSMC(1:nSpecies)%PolyatomicMol=.false. + SpecDSMC(1:nSpecies)%PolyatomicMol = .FALSE. SpecDSMC(1:nSpecies)%SpecToPolyArray = 0 - useRelaxProbCorrFactor=GETLOGICAL('Particles-DSMC-useRelaxProbCorrFactor','.FALSE.') + useRelaxProbCorrFactor=GETLOGICAL('Particles-DSMC-useRelaxProbCorrFactor') DO iSpec = 1, nSpecies IF(SpecDSMC(iSpec)%InterID.NE.4) THEN WRITE(UNIT=hilf,FMT='(I0)') iSpec - SpecDSMC(iSpec)%PolyatomicMol=GETLOGICAL('Part-Species'//TRIM(hilf)//'-PolyatomicMol','.FALSE.') + SpecDSMC(iSpec)%PolyatomicMol=GETLOGICAL('Part-Species'//TRIM(hilf)//'-PolyatomicMol') IF(SpecDSMC(iSpec)%PolyatomicMol.AND.DSMC%DoTEVRRelaxation) THEN - CALL Abort(& - __STAMP__& - ,'! Simulation of Polyatomic Molecules and T-E-V-R relaxation not possible yet!!!') + CALL Abort(__STAMP__,'! Simulation of Polyatomic Molecules and T-E-V-R relaxation not possible yet!!!') END IF IF(SpecDSMC(iSpec)%PolyatomicMol) THEN DSMC%NumPolyatomMolecs = DSMC%NumPolyatomMolecs + 1 @@ -657,9 +655,7 @@ SUBROUTINE InitDSMC() SpecDSMC(iSpec)%CollNumRotInf = GETREAL('Part-Species'//TRIM(hilf)//'-CollNumRotInf') SpecDSMC(iSpec)%TempRefRot = GETREAL('Part-Species'//TRIM(hilf)//'-TempRefRot') IF(SpecDSMC(iSpec)%CollNumRotInf*SpecDSMC(iSpec)%TempRefRot.EQ.0) THEN - CALL Abort(& - __STAMP__& - ,'Error! CollNumRotRef or TempRefRot is equal to zero for species:', iSpec) + CALL Abort(__STAMP__,'Error! CollNumRotRef or TempRefRot is equal to zero for species:', iSpec) END IF END IF ! Read in species values for vibrational relaxation models of Milikan-White if necessary @@ -675,23 +671,17 @@ SUBROUTINE InitDSMC() SpecDSMC(iSpec)%MW_ConstB(jSpec) = GETREAL('Part-Species'//TRIM(hilf)//'-MWConstB-'//TRIM(hilf2)) IF(SpecDSMC(iSpec)%MW_ConstA(jSpec).EQ.0) THEN - CALL Abort(& - __STAMP__& - ,'Error! MW_ConstA is equal to zero for species:', iSpec) + CALL Abort(__STAMP__,'Error! MW_ConstA is equal to zero for species:', iSpec) END IF IF(SpecDSMC(iSpec)%MW_ConstB(jSpec).EQ.0) THEN - CALL Abort(& - __STAMP__& - ,'Error! MW_ConstB is equal to zero for species:', iSpec) + CALL Abort(__STAMP__,'Error! MW_ConstB is equal to zero for species:', iSpec) END IF END DO END IF SpecDSMC(iSpec)%VibCrossSec = GETREAL('Part-Species'//TRIM(hilf)//'-VibCrossSection') ! Only molecules or charged molecules IF((SpecDSMC(iSpec)%VibCrossSec.EQ.0).AND.((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20))) THEN - CALL Abort(& - __STAMP__& - ,'Error! VibCrossSec is equal to zero for species:', iSpec) + CALL Abort(__STAMP__,'Error! VibCrossSec is equal to zero for species:', iSpec) END IF END IF ! Setting the values of Rot-/Vib-RelaxProb to a fix value (electronic: species-specific values are possible) @@ -731,21 +721,17 @@ SUBROUTINE InitDSMC() WRITE(UNIT=hilf2,FMT='(I0)') iInit hilf2=TRIM(hilf)//'-Surfaceflux'//TRIM(hilf2) IF((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)) THEN - SpecDSMC(iSpec)%Surfaceflux(iInit)%TVib = GETREAL('Part-Species'//TRIM(hilf2)//'-TempVib','0.') - SpecDSMC(iSpec)%Surfaceflux(iInit)%TRot = GETREAL('Part-Species'//TRIM(hilf2)//'-TempRot','0.') + SpecDSMC(iSpec)%Surfaceflux(iInit)%TVib = GETREAL('Part-Species'//TRIM(hilf2)//'-TempVib') + SpecDSMC(iSpec)%Surfaceflux(iInit)%TRot = GETREAL('Part-Species'//TRIM(hilf2)//'-TempRot') IF (SpecDSMC(iSpec)%Surfaceflux(iInit)%TRot*SpecDSMC(iSpec)%Surfaceflux(iInit)%TVib.EQ.0.) THEN - CALL Abort(& - __STAMP__& - ,'Error! TVib and TRot not def. in Part-SpeciesXX-SurfacefluxXX-TempVib/TempRot for iSpec, iInit',iSpec,REAL(iInit)) + CALL Abort(__STAMP__,'Error! TVib and TRot not def. in Part-SpeciesXX-SurfacefluxXX-TempVib/TempRot for iSpec, iInit',iSpec,REAL(iInit)) END IF END IF ! read electronic temperature IF (DSMC%ElectronicModel.GT.0) THEN - SpecDSMC(iSpec)%Surfaceflux(iInit)%Telec = GETREAL('Part-Species'//TRIM(hilf2)//'-TempElec','0.') + SpecDSMC(iSpec)%Surfaceflux(iInit)%Telec = GETREAL('Part-Species'//TRIM(hilf2)//'-TempElec') IF (SpecDSMC(iSpec)%Surfaceflux(iInit)%Telec.EQ.0.) THEN - CALL Abort(& - __STAMP__& - ,' Error! Telec not defined in Part-SpeciesXX-SurfacefluxXX-Tempelec for iSpec, iInit',iSpec,REAL(iInit)) + CALL Abort(__STAMP__,' Error! Telec not defined in Part-SpeciesXX-SurfacefluxXX-Tempelec for iSpec, iInit',iSpec,REAL(iInit)) END IF END IF END DO !SurfaceFluxBCs @@ -758,9 +744,7 @@ SUBROUTINE InitDSMC() IF((SelectionProc.NE.2).AND.DSMC%PolySingleMode) THEN ! Single-mode relaxation of vibrational modes of polyatomic molecules only possible when the prohibiting double relaxation ! method is used (Gimelshein, SelectionProc = 2) - CALL Abort(& - __STAMP__& - ,'ERROR: No single-mode polyatomic relaxation possible with chosen selection procedure! SelectionProc:', SelectionProc) + CALL Abort(__STAMP__,'ERROR: No single-mode polyatomic relaxation possible with chosen selection procedure! SelectionProc:', SelectionProc) END IF IF(.NOT.ALLOCATED(VibQuantsPar)) ALLOCATE(VibQuantsPar(PDM%maxParticleNumber)) ALLOCATE(PolyatomMolDSMC(DSMC%NumPolyatomMolecs)) @@ -774,37 +758,23 @@ SUBROUTINE InitDSMC() ! Comparison with Landau-Teller equation, including a different selection procedure (restricts relaxation to a single mode) ! and a correctional factor, both in dsmc_collis_mode.f90, also the translational temperature is fixed, in timedisc.f90 !----------------------------------------------------------------------------------------------------------------------------------- -#if (PP_TimeDiscMethod==42) - DSMC%CompareLandauTeller = GETLOGICAL('Particles-DSMC-CompareLandauTeller','.FALSE.') - IF(DSMC%CompareLandauTeller) THEN - IF(CollisMode.NE.2) THEN - CALL abort(& - __STAMP__& - ,'ERROR: Comparison with Landau-Teller only available in CollisMode = 2, CollisMode:', CollisMode) - END IF - IF(nSpecies.GT.1) THEN - CALL abort(& - __STAMP__& - ,'ERROR: Comparison with Landau-Teller only available for a single species, nSpecies:', nSpecies) + IF (DSMC%ReservoirSimu) THEN + DSMC%CompareLandauTeller = GETLOGICAL('Particles-DSMC-CompareLandauTeller','.FALSE.') + IF(DSMC%CompareLandauTeller) THEN + IF(CollisMode.NE.2) THEN + CALL abort(& + __STAMP__& + ,'ERROR: Comparison with Landau-Teller only available in CollisMode = 2, CollisMode:', CollisMode) + END IF + IF(nSpecies.GT.1) THEN + CALL abort(& + __STAMP__& + ,'ERROR: Comparison with Landau-Teller only available for a single species, nSpecies:', nSpecies) + END IF END IF END IF -#endif !----------------------------------------------------------------------------------------------------------------------------------- ! Setting the internal energy value of every particle - DO iPart = 1, PDM%ParticleVecLength - IF (PDM%ParticleInside(iPart)) THEN - IF (Species(PartSpecies(iPart))%NumberOfInits.GT.0) THEN - iInit = PDM%PartInit(iPart) - IF (SpecDSMC(PartSpecies(iPart))%PolyatomicMol) THEN - CALL DSMC_SetInternalEnr_Poly(PartSpecies(iPart),iInit,iPart,1) - ELSE - CALL DSMC_SetInternalEnr_LauxVFD(PartSpecies(iPart),iInit,iPart,1) - END IF - END IF - END IF - END DO - ! Array not required anymore after the initialization is completed - DEALLOCATE(PDM%PartInit) IF(BGGas%UseRegions) THEN CALL BGGas_RegionsSetInternalTemp() END IF @@ -895,8 +865,19 @@ SUBROUTINE InitDSMC() ! Journal of Computational Physics 246, 28–36. doi:10.1016/j.jcp.2013.03.018 !----------------------------------------------------------------------------------------------------------------------------------- DSMC%UseOctree = GETLOGICAL('Particles-DSMC-UseOctree') + IF(DSMC%ReservoirSimu.AND.DSMC%UseOctree) CALL abort(__STAMP__,'Particles-DSMC-UseOctree = T not allowed for RESERVOIR simulations!') DSMC%UseNearestNeighbour = GETLOGICAL('Particles-DSMC-UseNearestNeighbour') + IF(DSMC%ReservoirSimu.AND.DSMC%UseNearestNeighbour) THEN + CALL abort(__STAMP__,'Particles-DSMC-UseNearestNeighbour = T not allowed for RESERVOIR simulations!') + END IF IF(DSMC%UseOctree) THEN + DO iSpec = 1, nSpecies + DO iInit = 1, Species(iSpec)%NumberOfInits + IF (TRIM(Species(iSpec)%Init(iInit)%SpaceIC).EQ.'point') THEN + CALL abort(__STAMP__,'ERROR: No combination of octree and SpaceIC=point possible!') + END IF + END DO + END DO IF(NGeo.GT.PP_N) CALL abort(__STAMP__,' Set PP_N to NGeo, else, the volume is not computed correctly.') CALL DSMC_init_octree() END IF @@ -941,9 +922,7 @@ SUBROUTINE InitDSMC() IF((DSMC%VibRelaxProb.EQ.2).AND.(CollisMode.GE.2)) THEN VarVibRelaxProb%alpha = GETREAL('Particles-DSMC-alpha','0.99') IF ((VarVibRelaxProb%alpha.LT.0).OR.(VarVibRelaxProb%alpha.GE.1)) THEN - CALL abort(& - __STAMP__& - ,'ERROR: Particles-DSMC-alpha has to be in the range between 0 and 1') + CALL abort(__STAMP__,'ERROR: Particles-DSMC-alpha has to be in the range between 0 and 1') END IF DO iSpec = 1, nSpecies IF(.NOT.((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20))) CYCLE @@ -975,11 +954,6 @@ SUBROUTINE InitDSMC() DSMC%QualityFacSampVib = 0. DSMC%QualityFacSampVibSamp = 0 END IF - CALL SetVarVibProb2Elems() - ! CHeck if DSMC%InstantTransTemp is still needed - IF(.NOT.(((CollisMode.GT.1).AND.(SelectionProc.EQ.2)).OR.DSMC%BackwardReacRate.OR.DSMC%CalcQualityFactors)) THEN - SDEALLOCATE(DSMC%InstantTransTemp) - END IF END IF ! VibRelaxProb = 2 IF((DSMC%RotRelaxProb.GE.2).AND.DSMC%CalcQualityFactors.AND.(CollisMode.GE.2)) THEN @@ -1191,7 +1165,7 @@ SUBROUTINE SetVarVibProb2Elems() ! Set initial vibrational relaxation probability to all elements !=================================================================================================================================== ! MODULES ! -USE MOD_Globals ,ONLY: abort, IK, MPI_COMM_WORLD +USE MOD_Globals ,ONLY: abort, IK, MPI_COMM_PICLAS USE MOD_PARTICLE_Vars ,ONLY: nSpecies, Species USE MOD_Restart_Vars ,ONLY: DoRestart,RestartFile USE MOD_Particle_Vars ,ONLY: nSpecies, PartSpecies @@ -1215,129 +1189,129 @@ SUBROUTINE SetVarVibProb2Elems() ! INPUT / OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES - INTEGER :: iSpec, jSpec, iPart, iElem, dim, n - REAL :: VibProb, Ti, Tj, CRela2, Velo1(3), Velo2(3), MPF - INTEGER :: nPart, iLoop, nLoop - INTEGER, ALLOCATABLE :: iPartIndx(:), nPerSpec(:) - LOGICAL :: VibProbInitDone, VibProbDataExists +INTEGER :: iSpec, jSpec, iPart, iElem, dim, n +REAL :: VibProb, Ti, Tj, CRela2, Velo1(3), Velo2(3), MPF +INTEGER :: nPart, iLoop, nLoop +INTEGER, ALLOCATABLE :: iPartIndx(:), nPerSpec(:) +LOGICAL :: VibProbInitDone, VibProbDataExists !=================================================================================================================================== - ALLOCATE(VarVibRelaxProb%ProbVibAv(1:nElems,1:nSpecies)) - ALLOCATE(VarVibRelaxProb%ProbVibAvNew(1:nSpecies)) - ALLOCATE(VarVibRelaxProb%nCollis(1:nSpecies)) - VarVibRelaxProb%ProbVibAv = 0 - VibProbInitDone = .FALSE. - IF (DoRestart) THEN - CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) - ! read local ParticleInfo from HDF5 - CALL DatasetExists(File_ID,'VibProbInfo',VibProbDataExists) - IF(VibProbDataExists)THEN - VibProbInitDone = .TRUE. - ! Associate construct for integer KIND=8 possibility - LBWRITE(*,*) 'Set variable vibrational relaxation probability from restart file' - ASSOCIATE (& - nSpecies => INT(nSpecies,IK) ,& - offsetElem => INT(offsetElem,IK),& - nElems => INT(nElems,IK) ) - CALL ReadArray('VibProbInfo',2,(/nElems, nSpecies/),offsetElem,1,RealArray=VarVibRelaxProb%ProbVibAv(:,:)) - END ASSOCIATE - END IF ! If 'VibProbInfo' exists - CALL DatasetExists(File_ID,'VibProbConstInfo',VibProbDataExists,attrib=.TRUE.) - IF((.NOT.VibProbInitDone).AND.VibProbDataExists) THEN - VibProbInitDone = .TRUE. - CALL ReadAttribute(File_ID,'VibProbConstInfo',1,RealScalar=VibProb) - ! Set vibrational relaxation probability to former value - LBWRITE(*,*) 'Set uniform vibrational relaxation probability from restart file' - DO iElem = 1, nElems - DO iSpec = 1, nSpecies - VarVibRelaxProb%ProbVibAv(iElem,iSpec) = VibProb - END DO - END DO - END IF ! If 'VibProbConstInfo' exists - IF(.NOT.VibProbInitDone) THEN - ! Set vibrational relaxation probability to default value - LBWRITE(*,*) 'No vibrational relaxation probability data in restart file\n', & - 'Set uniform vibrational relaxation probability of', 0.004 - DO iElem = 1, nElems - DO iSpec = 1, nSpecies - VarVibRelaxProb%ProbVibAv(iElem,iSpec) = 0.004 - END DO - END DO - END IF ! No restart information exist - CALL CloseDataFile() - ELSE ! If not DoRestart - ALLOCATE(Coll_pData(1)) - ALLOCATE(nPerSpec(nSpecies)) - LBWRITE(*,*) 'Set vibrational relaxation probability based on temperature in the cell' +ALLOCATE(VarVibRelaxProb%ProbVibAv(1:nElems,1:nSpecies)) +ALLOCATE(VarVibRelaxProb%ProbVibAvNew(1:nSpecies)) +ALLOCATE(VarVibRelaxProb%nCollis(1:nSpecies)) +VarVibRelaxProb%ProbVibAv = 0 +VibProbInitDone = .FALSE. +IF (DoRestart) THEN + CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) + ! read local ParticleInfo from HDF5 + CALL DatasetExists(File_ID,'VibProbInfo',VibProbDataExists) + IF(VibProbDataExists)THEN + VibProbInitDone = .TRUE. + ! Associate construct for integer KIND=8 possibility + LBWRITE(*,*) 'Set variable vibrational relaxation probability from restart file' + ASSOCIATE (& + nSpecies => INT(nSpecies,IK) ,& + offsetElem => INT(offsetElem,IK),& + nElems => INT(nElems,IK) ) + CALL ReadArray('VibProbInfo',2,(/nElems, nSpecies/),offsetElem,1,RealArray=VarVibRelaxProb%ProbVibAv(:,:)) + END ASSOCIATE + END IF ! If 'VibProbInfo' exists + CALL DatasetExists(File_ID,'VibProbConstInfo',VibProbDataExists,attrib=.TRUE.) + IF((.NOT.VibProbInitDone).AND.VibProbDataExists) THEN + VibProbInitDone = .TRUE. + CALL ReadAttribute(File_ID,'VibProbConstInfo',1,RealScalar=VibProb) + ! Set vibrational relaxation probability to former value + LBWRITE(*,*) 'Set uniform vibrational relaxation probability from restart file' DO iElem = 1, nElems - nPerSpec = 0 - nPart = PEM%pNumber(iElem) - ! List of particles in the cell neccessary - ALLOCATE(iPartIndx(nPart)) - iPartIndx(1:nPart) = 0 - ! create particle index list - iPart = PEM%pStart(iElem) - DO iLoop = 1, nPart - iPartIndx(iLoop) = iPart - iPart = PEM%pNext(iPart) - END DO - CollInf%Coll_SpecPartNum = 0 - DO iPart = 1, nPart - MPF = GetParticleWeight(iPartIndx(iPart)) - CollInf%Coll_SpecPartNum(PartSpecies(iPartIndx(iPart))) = CollInf%Coll_SpecPartNum(PartSpecies(iPartIndx(iPart))) + MPF - nPerSpec(PartSpecies(iPartIndx(iPart))) = nPerSpec(PartSpecies(iPartIndx(iPart))) + 1 + DO iSpec = 1, nSpecies + VarVibRelaxProb%ProbVibAv(iElem,iSpec) = VibProb END DO - CALL CalcInstantTransTemp(iPartIndx,nPart) + END DO + END IF ! If 'VibProbConstInfo' exists + IF(.NOT.VibProbInitDone) THEN + ! Set vibrational relaxation probability to default value + LBWRITE(*,*) 'No vibrational relaxation probability data in restart file\n', & + 'Set uniform vibrational relaxation probability of', 0.004 + DO iElem = 1, nElems DO iSpec = 1, nSpecies - IF(.NOT.((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)))CYCLE - IF((DSMC%InstantTransTemp(iSpec).NE.0).AND.(nPerSpec(iSpec).GE.5)) THEN - Ti = DSMC%InstantTransTemp(iSpec) + VarVibRelaxProb%ProbVibAv(iElem,iSpec) = 0.004 + END DO + END DO + END IF ! No restart information exist + CALL CloseDataFile() +ELSE ! If not DoRestart + ALLOCATE(Coll_pData(1)) + ALLOCATE(nPerSpec(nSpecies)) + LBWRITE(*,*) '| Set vibrational relaxation probability based on temperature in the cell' + DO iElem = 1, nElems + nPerSpec = 0 + nPart = PEM%pNumber(iElem) + ! List of particles in the cell neccessary + ALLOCATE(iPartIndx(nPart)) + iPartIndx(1:nPart) = 0 + ! create particle index list + iPart = PEM%pStart(iElem) + DO iLoop = 1, nPart + iPartIndx(iLoop) = iPart + iPart = PEM%pNext(iPart) + END DO + CollInf%Coll_SpecPartNum = 0 + DO iPart = 1, nPart + MPF = GetParticleWeight(iPartIndx(iPart)) + CollInf%Coll_SpecPartNum(PartSpecies(iPartIndx(iPart))) = CollInf%Coll_SpecPartNum(PartSpecies(iPartIndx(iPart))) + MPF + nPerSpec(PartSpecies(iPartIndx(iPart))) = nPerSpec(PartSpecies(iPartIndx(iPart))) + 1 + END DO + CALL CalcInstantTransTemp(iPartIndx,nPart) + DO iSpec = 1, nSpecies + IF(.NOT.((SpecDSMC(iSpec)%InterID.EQ.2).OR.(SpecDSMC(iSpec)%InterID.EQ.20)))CYCLE + IF((DSMC%InstantTransTemp(iSpec).NE.0).AND.(nPerSpec(iSpec).GE.5)) THEN + Ti = DSMC%InstantTransTemp(iSpec) + ELSE + IF(DSMC%InstantTransTemp(nSpecies + 1).NE.0) THEN + Ti = DSMC%InstantTransTemp(nSpecies + 1) + ELSE + Ti = Species(iSpec)%Init(1)%MWTemperatureIC + END IF + END IF + n = 1 + DO jSpec = 1, nSpecies + IF((DSMC%InstantTransTemp(jSpec).NE.0).AND.(nPerSpec(jSpec).GE.5)) THEN + Tj = DSMC%InstantTransTemp(jSpec) ELSE IF(DSMC%InstantTransTemp(nSpecies + 1).NE.0) THEN - Ti = DSMC%InstantTransTemp(nSpecies + 1) + Tj = DSMC%InstantTransTemp(nSpecies + 1) ELSE - Ti = Species(iSpec)%Init(1)%MWTemperatureIC + Tj = Species(jSpec)%Init(1)%MWTemperatureIC END IF END IF - n = 1 - DO jSpec = 1, nSpecies - IF((DSMC%InstantTransTemp(jSpec).NE.0).AND.(nPerSpec(jSpec).GE.5)) THEN - Tj = DSMC%InstantTransTemp(jSpec) - ELSE - IF(DSMC%InstantTransTemp(nSpecies + 1).NE.0) THEN - Tj = DSMC%InstantTransTemp(nSpecies + 1) - ELSE - Tj = Species(jSpec)%Init(1)%MWTemperatureIC - END IF - END IF - Coll_pData(1)%PairType = CollInf%Coll_Case(iSpec, jSpec) - ! Calculate number of samples vor each collision pair dependent to alpha and the mole fraction in the cell - IF(nPart.GT.0) THEN - nLoop = INT( 1. / (1.-VarVibRelaxProb%alpha) * nPerSpec(jSpec)/nPart ) - ELSE - nLoop = INT( 1. / (1.-VarVibRelaxProb%alpha) / nSpecies ) - END IF - DO iLoop = 1,nLoop - ! Calculate random relative velocity - CRela2 = 0 - CALL CalcVelocity_maxwell_lpn(iSpec, Velo1, Temperature=Ti) - CALL CalcVelocity_maxwell_lpn(jSpec, Velo2, Temperature=Tj) - DO dim = 1,3 - CRela2 = CRela2 + (Velo1(dim)-Velo2(dim))**2 - END DO ! dim = 3 - Coll_pData(1)%CRela2 = CRela2 - CALL DSMC_calc_var_P_vib(iSpec,jSpec,1,VibProb) - VarVibRelaxProb%ProbVibAv(iElem,iSpec) = VarVibRelaxProb%ProbVibAv(iElem,iSpec) & - + (VibProb - VarVibRelaxProb%ProbVibAv(iElem,iSpec)) / n - n = n + 1 - END DO ! iLoop = nLoop - END DO ! jSpec = nSpecies - END DO ! iSpec = nSpecies - SDEALLOCATE(iPartIndx) - END DO ! iElem = nElems - SDEALLOCATE(Coll_pData) - SDEALLOCATE(nPerSpec) - END IF + Coll_pData(1)%PairType = CollInf%Coll_Case(iSpec, jSpec) + ! Calculate number of samples vor each collision pair dependent to alpha and the mole fraction in the cell + IF(nPart.GT.0) THEN + nLoop = INT( 1. / (1.-VarVibRelaxProb%alpha) * nPerSpec(jSpec)/nPart ) + ELSE + nLoop = INT( 1. / (1.-VarVibRelaxProb%alpha) / nSpecies ) + END IF + DO iLoop = 1,nLoop + ! Calculate random relative velocity + CRela2 = 0 + CALL CalcVelocity_maxwell_lpn(iSpec, Velo1, Temperature=Ti) + CALL CalcVelocity_maxwell_lpn(jSpec, Velo2, Temperature=Tj) + DO dim = 1,3 + CRela2 = CRela2 + (Velo1(dim)-Velo2(dim))**2 + END DO ! dim = 3 + Coll_pData(1)%CRela2 = CRela2 + CALL DSMC_calc_var_P_vib(iSpec,jSpec,1,VibProb) + VarVibRelaxProb%ProbVibAv(iElem,iSpec) = VarVibRelaxProb%ProbVibAv(iElem,iSpec) & + + (VibProb - VarVibRelaxProb%ProbVibAv(iElem,iSpec)) / n + n = n + 1 + END DO ! iLoop = nLoop + END DO ! jSpec = nSpecies + END DO ! iSpec = nSpecies + SDEALLOCATE(iPartIndx) + END DO ! iElem = nElems + SDEALLOCATE(Coll_pData) + SDEALLOCATE(nPerSpec) +END IF END SUBROUTINE SetVarVibProb2Elems @@ -1350,7 +1324,6 @@ SUBROUTINE FinalizeDSMC() !----------------------------------------------------------------------------------------------------------------------------------! USE MOD_Globals USE MOD_DSMC_Vars -USE MOD_Particle_Vars, ONLY:PDM !----------------------------------------------------------------------------------------------------------------------------------! IMPLICIT NONE ! INPUT VARIABLES @@ -1390,7 +1363,6 @@ SUBROUTINE FinalizeDSMC() IF(DSMC%CalcQualityFactors) THEN SDEALLOCATE(DSMC%QualityFacSamp) END IF -SDEALLOCATE(PDM%PartInit) SDEALLOCATE(Coll_pData) SDEALLOCATE(SampDSMC) SDEALLOCATE(MacroDSMC) @@ -1445,6 +1417,8 @@ SUBROUTINE FinalizeDSMC() SDEALLOCATE(CollInf%omega) SDEALLOCATE(CollInf%dref) SDEALLOCATE(CollInf%Tref) +SDEALLOCATE(CollInf%OldCollPartner) +CollInf%ProhibitDoubleColl=.FALSE. !SDEALLOCATE(VibQuantsPar) ! SDEALLOCATE(XiEq_Surf) SDEALLOCATE(DSMC_Solution) @@ -1518,7 +1492,7 @@ RECURSIVE SUBROUTINE DeleteNodeVolume(Node) INTEGER :: iLoop, nLoop !=================================================================================================================================== nLoop = 2**Symmetry%Order -IF(ASSOCIATED(Node%SubNode)) THEN +IF(ASSOCIATED(Node%SubNode)) THEN DO iLoop = 1, nLoop CALL DeleteNodeVolume(Node%SubNode(iLoop)) END DO diff --git a/src/particles/dsmc/dsmc_main.f90 b/src/particles/dsmc/dsmc_main.f90 index df02ce165..9a3b67b4a 100644 --- a/src/particles/dsmc/dsmc_main.f90 +++ b/src/particles/dsmc/dsmc_main.f90 @@ -71,29 +71,31 @@ SUBROUTINE DSMC_main(DoElement) ! Reset the number of particles created during the DSMC loop DSMCSumOfFormedParticles = 0 -! Insert background gas particles for every simulation particle -IF((BGGas%NumberOfSpecies.GT.0).AND.(.NOT.UseMCC)) CALL BGGas_InsertParticles() +! Insert background gas particles for every simulation particle (except when using MCC and free-molecular flow) +IF((BGGas%NumberOfSpecies.GT.0).AND.(.NOT.UseMCC).AND.(CollisMode.NE.0)) CALL BGGas_InsertParticles() IF ((DSMC%ElectronicModel.EQ.4).AND.(CollisMode.EQ.3)) THEN ElecRelaxPart(1:PDM%ParticleVecLength) = .TRUE. END IF + #if USE_LOADBALANCE CALL LBStartTime(tLBStart) #endif /*USE_LOADBALANCE*/ -DO iElem = 1, nElems ! element/cell main loop - IF(PRESENT(DoElement)) THEN - IF (.NOT.DoElement(iElem)) CYCLE - END IF - nPart = PEM%pNumber(iElem) - IF (nPart.LT.1) CYCLE - IF(DSMC%CalcQualityFactors) THEN - DSMC%CollProbMax = 0.0; DSMC%CollProbMean = 0.0; DSMC%CollProbMeanCount = 0; DSMC%CollSepDist = 0.0; DSMC%CollSepCount = 0 - DSMC%MeanFreePath = 0.0; DSMC%MCSoverMFP = 0.0 - IF(DSMC%RotRelaxProb.GT.2) DSMC%CalcRotProb = 0. - DSMC%CalcVibProb = 0. - END IF - IF (CollisMode.NE.0) THEN - CALL InitCalcVibRelaxProb + +IF (CollisMode.NE.0) THEN + DO iElem = 1, nElems ! element/cell main loop + IF(PRESENT(DoElement)) THEN + IF (.NOT.DoElement(iElem)) CYCLE + END IF + nPart = PEM%pNumber(iElem) + IF (nPart.LT.1) CYCLE + IF(DSMC%CalcQualityFactors) THEN + DSMC%CollProbMax = 0.0; DSMC%CollProbMean = 0.0; DSMC%CollProbMeanCount = 0; DSMC%CollSepDist = 0.0; DSMC%CollSepCount = 0 + DSMC%MeanFreePath = 0.0; DSMC%MCSoverMFP = 0.0 + IF(DSMC%RotRelaxProb.GT.2) DSMC%CalcRotProb = 0. + DSMC%CalcVibProb = 0. + END IF + CALL InitCalcVibRelaxProb() IF(BGGas%NumberOfSpecies.GT.0) THEN ! Decide between MCC and DSMC-based background gas IF(UseMCC) THEN @@ -121,23 +123,20 @@ SUBROUTINE DSMC_main(DoElement) END IF CALL FinalizeCalcVibRelaxProb(iElem) IF(DSMC%CalcQualityFactors) CALL SummarizeQualityFactors(iElem) - END IF ! --- CollisMode.NE.0 #if USE_LOADBALANCE - CALL LBElemSplitTime(iElem,tLBStart) + CALL LBElemSplitTime(iElem,tLBStart) #endif /*USE_LOADBALANCE*/ -END DO ! iElem Loop - -! Advance particle vector length and the current next free position with newly created particles -PDM%ParticleVecLength = PDM%ParticleVecLength + DSMCSumOfFormedParticles -PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + DSMCSumOfFormedParticles + END DO ! iElem Loop +END IF ! CollisMode.NE.0 IF(PDM%ParticleVecLength.GT.PDM%MaxParticleNumber) THEN CALL Abort(__STAMP__& ,'ERROR in DSMC: ParticleVecLength greater than MaxParticleNumber! Increase the MaxParticleNumber to at least: ' & , IntInfoOpt=PDM%ParticleVecLength) END IF + ! Delete background gas particles -IF((BGGas%NumberOfSpecies.GT.0).AND.(.NOT.UseMCC)) CALL BGGas_DeleteParticles +IF((BGGas%NumberOfSpecies.GT.0).AND.(.NOT.UseMCC)) CALL BGGas_DeleteParticles() ! Sampling of macroscopic values ! (here for a continuous average; average over N iterations is performed in src/analyze/analyze.f90) diff --git a/src/particles/dsmc/dsmc_particle_pairing.f90 b/src/particles/dsmc/dsmc_particle_pairing.f90 index 8c6f0e6d5..7012f867e 100644 --- a/src/particles/dsmc/dsmc_particle_pairing.f90 +++ b/src/particles/dsmc/dsmc_particle_pairing.f90 @@ -75,7 +75,7 @@ SUBROUTINE DSMC_pairing_standard(iElem) IF (DoVirtualCellMerge) THEN ! 1.) Create particle index list for pairing in the case of virtually merged cells. So, all particles from the merged cells are ! used for the pairing and the collisions. - IF(VirtMergedCells(iElem)%isMerged) RETURN + IF(VirtMergedCells(iElem)%isMerged) RETURN nPartMerged = nPart DO iMergeElem = 1, VirtMergedCells(iElem)%NumOfMergedCells nPartMerged = nPartMerged + PEM%pNumber(VirtMergedCells(iElem)%MergedCellID(iMergeElem)) @@ -102,7 +102,7 @@ SUBROUTINE DSMC_pairing_standard(iElem) elemVolume = VirtMergedCells(iELem)%MergedVolume ELSE elemVolume = ElemVolume_Shared(GetCNElemID(iElem+offSetElem)) - END IF + END IF ELSE nPartMerged = nPart ALLOCATE(iPartIndx(nPart)) @@ -117,7 +117,7 @@ SUBROUTINE DSMC_pairing_standard(iElem) iPart = PEM%pNext(iPart) END DO elemVolume = ElemVolume_Shared(GetCNElemID(iElem+offSetElem)) -END IF +END IF ! 2.) Perform pairing (random pairing or nearest neighbour pairing) and collision (including the decision for a reaction/relaxation) CALL PerformPairingAndCollision(iPartIndx, nPartMerged, iElem , elemVolume) @@ -191,7 +191,7 @@ SUBROUTINE DSMC_pairing_octree(iElem) END DO DoMergedCell = .TRUE. END IF -END IF +END IF IF (DoMergedCell) THEN CALL PerformPairingAndCollision(TreeNode%iPartIndx_Node, nPartMerged, iElem, VirtMergedCells(iELem)%MergedVolume) @@ -805,7 +805,7 @@ SUBROUTINE DSMC_pairing_quadtree(iElem) END DO DoMergedCell = .TRUE. END IF -END IF +END IF IF (DoMergedCell) THEN CALL PerformPairingAndCollision(TreeNode%iPartIndx_Node, nPartMerged, iElem, VirtMergedCells(iELem)%MergedVolume) @@ -836,7 +836,7 @@ SUBROUTINE DSMC_pairing_quadtree(iElem) TreeNode%PNum_Node = nPart iPart = PEM%pStart(iElem) ! create particle index list for pairing DO iLoop = 1, nPart - ! Attention: LastPartPos is the reference position here + ! Attention: LastPartPos is the reference position here, set in timedisc_TimeStep_DSMC.f90 / timedisc_TimeStep_BGK.f90 TreeNode%MappedPartStates(1:2,iLoop) = LastPartPos(1:2,iPart) iPart = PEM%pNext(iPart) END DO @@ -1100,7 +1100,7 @@ SUBROUTINE DSMC_pairing_dotree(iElem) iPart = PEM%pNext(iPart) END DO TreeNode%NodeDepth = 1 - ElemNodeVol(iElem)%Root%NodeDepth = 1 + ElemNodeVol(iElem)%Root%NodeDepth = 1 ElemNodeVol(iElem)%Root%MidPoint(1:3) = (/0.0,0.0,0.0/) CALL AddDoTreeNode(TreeNode, iElem, ElemNodeVol(iElem)%Root) DEALLOCATE(TreeNode%MappedPartStates) diff --git a/src/particles/dsmc/dsmc_polyatomic_model.f90 b/src/particles/dsmc/dsmc_polyatomic_model.f90 index 242a06c23..1df11c9ae 100644 --- a/src/particles/dsmc/dsmc_polyatomic_model.f90 +++ b/src/particles/dsmc/dsmc_polyatomic_model.f90 @@ -45,10 +45,10 @@ SUBROUTINE InitPolyAtomicMolecs(iSpec) ! Initialization of variables for polyatomic molecules !=================================================================================================================================== ! MODULES - USE MOD_Globals - USE MOD_Globals_Vars, ONLY : BoltzmannConst - USE MOD_DSMC_Vars, ONLY : DSMC, SpecDSMC, PolyatomMolDSMC - USE MOD_ReadInTools +USE MOD_Globals +USE MOD_Globals_Vars, ONLY : BoltzmannConst +USE MOD_DSMC_Vars, ONLY : DSMC, SpecDSMC, PolyatomMolDSMC +USE MOD_ReadInTools ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -61,52 +61,50 @@ SUBROUTINE InitPolyAtomicMolecs(iSpec) CHARACTER(32) :: hilf, hilf2 INTEGER :: iPolyatMole, iVibDOF !=================================================================================================================================== - WRITE(UNIT=hilf,FMT='(I0)') iSpec - iPolyatMole = SpecDSMC(iSpec)%SpecToPolyArray - PolyatomMolDSMC(iPolyatMole)%LinearMolec = GETLOGICAL('Part-Species'//TRIM(hilf)//'-LinearMolec') - IF (PolyatomMolDSMC(iPolyatMole)%LinearMolec) THEN - SpecDSMC(iSpec)%Xi_Rot = 2 - ELSE - SpecDSMC(iSpec)%Xi_Rot = 3 - END IF - PolyatomMolDSMC(iPolyatMole)%NumOfAtoms = GETINT('Part-Species'//TRIM(hilf)//'-NumOfAtoms') - ! TSHO not implemented with polyatomic molecules, but Ediss_eV required for the calculation of polyatomic temp. (upper bound) - SpecDSMC(iSpec)%Ediss_eV = GETREAL('Part-Species'//TRIM(hilf)//'-Ediss_eV','0.') - IF(SpecDSMC(iSpec)%Ediss_eV.EQ.0.) THEN - CALL abort(& - __STAMP__& - ,'ERROR in Polyatomic Species-Ini: Missing dissociation energy, Species: ',iSpec) - END IF - PolyatomMolDSMC(iPolyatMole)%VibDOF = 3*PolyatomMolDSMC(iPolyatMole)%NumOfAtoms - 3 - SpecDSMC(iSpec)%Xi_Rot - ALLOCATE(PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(PolyatomMolDSMC(iPolyatMole)%VibDOF)) - IF(DSMC%PolySingleMode) THEN - ALLOCATE(PolyatomMolDSMC(iPolyatMole)%GammaVib(PolyatomMolDSMC(iPolyatMole)%VibDOF)) - PolyatomMolDSMC(iPolyatMole)%GammaVib(:) = 0.0 - ALLOCATE(PolyatomMolDSMC(iPolyatMole)%VibRelaxProb(PolyatomMolDSMC(iPolyatMole)%VibDOF)) - PolyatomMolDSMC(iPolyatMole)%VibRelaxProb(:) = 0.0 - END IF +WRITE(UNIT=hilf,FMT='(I0)') iSpec +iPolyatMole = SpecDSMC(iSpec)%SpecToPolyArray +PolyatomMolDSMC(iPolyatMole)%LinearMolec = GETLOGICAL('Part-Species'//TRIM(hilf)//'-LinearMolec') +IF (PolyatomMolDSMC(iPolyatMole)%LinearMolec) THEN + SpecDSMC(iSpec)%Xi_Rot = 2 +ELSE + SpecDSMC(iSpec)%Xi_Rot = 3 +END IF +PolyatomMolDSMC(iPolyatMole)%NumOfAtoms = GETINT('Part-Species'//TRIM(hilf)//'-NumOfAtoms') +! TSHO not implemented with polyatomic molecules, but Ediss_eV required for the calculation of polyatomic temp. (upper bound) +SpecDSMC(iSpec)%Ediss_eV = GETREAL('Part-Species'//TRIM(hilf)//'-Ediss_eV','0.') +IF(SpecDSMC(iSpec)%Ediss_eV.EQ.0.) THEN + CALL abort(__STAMP__,'ERROR in Polyatomic Species-Ini: Missing dissociation energy, Species: ',iSpec) +END IF +PolyatomMolDSMC(iPolyatMole)%VibDOF = 3*PolyatomMolDSMC(iPolyatMole)%NumOfAtoms - 3 - SpecDSMC(iSpec)%Xi_Rot +ALLOCATE(PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(PolyatomMolDSMC(iPolyatMole)%VibDOF)) +IF(DSMC%PolySingleMode) THEN + ALLOCATE(PolyatomMolDSMC(iPolyatMole)%GammaVib(PolyatomMolDSMC(iPolyatMole)%VibDOF)) + PolyatomMolDSMC(iPolyatMole)%GammaVib(:) = 0.0 + ALLOCATE(PolyatomMolDSMC(iPolyatMole)%VibRelaxProb(PolyatomMolDSMC(iPolyatMole)%VibDOF)) + PolyatomMolDSMC(iPolyatMole)%VibRelaxProb(:) = 0.0 +END IF ! Read-in of characteristic rotational temperature - ALLOCATE(PolyatomMolDSMC(iPolyatMole)%CharaTRotDOF(3)) - IF(PolyatomMolDSMC(iPolyatMole)%LinearMolec) THEN - PolyatomMolDSMC(iPolyatMole)%CharaTRotDOF(1) = GETREAL('Part-Species'//TRIM(hilf)//'-CharaTempRot','0') - PolyatomMolDSMC(iPolyatMole)%CharaTRotDOF(2:3) = 1 - ELSE - DO iVibDOF = 1,3 - WRITE(UNIT=hilf2,FMT='(I0)') iVibDOF - PolyatomMolDSMC(iPolyatMole)%CharaTRotDOF(iVibDOF) = & - GETREAL('Part-Species'//TRIM(hilf)//'-CharaTempRot'//TRIM(hilf2),'0') - END DO - END IF - ! Read-in of characteristic vibrational temperature and calculation of zero-point energy - DO iVibDOF = 1, PolyatomMolDSMC(iPolyatMole)%VibDOF +ALLOCATE(PolyatomMolDSMC(iPolyatMole)%CharaTRotDOF(3)) +IF(PolyatomMolDSMC(iPolyatMole)%LinearMolec) THEN + PolyatomMolDSMC(iPolyatMole)%CharaTRotDOF(1) = GETREAL('Part-Species'//TRIM(hilf)//'-CharaTempRot','0') + PolyatomMolDSMC(iPolyatMole)%CharaTRotDOF(2:3) = 1 +ELSE + DO iVibDOF = 1,3 WRITE(UNIT=hilf2,FMT='(I0)') iVibDOF - PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iVibDOF) = GETREAL('Part-Species'//TRIM(hilf)//'-CharaTempVib'//TRIM(hilf2)) - SpecDSMC(iSpec)%EZeroPoint = SpecDSMC(iSpec)%EZeroPoint & - + DSMC%GammaQuant*PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iVibDOF)*BoltzmannConst + PolyatomMolDSMC(iPolyatMole)%CharaTRotDOF(iVibDOF) = & + GETREAL('Part-Species'//TRIM(hilf)//'-CharaTempRot'//TRIM(hilf2),'0') END DO - ALLOCATE(PolyatomMolDSMC(iPolyatMole)%MaxVibQuantDOF(PolyatomMolDSMC(iPolyatMole)%VibDOF)) - ! Maximum number of quantum number per DOF cut at 80 to reduce computational effort - PolyatomMolDSMC(iPolyatMole)%MaxVibQuantDOF(1:PolyatomMolDSMC(iPolyatMole)%VibDOF) = 80 +END IF +! Read-in of characteristic vibrational temperature and calculation of zero-point energy +DO iVibDOF = 1, PolyatomMolDSMC(iPolyatMole)%VibDOF + WRITE(UNIT=hilf2,FMT='(I0)') iVibDOF + PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iVibDOF) = GETREAL('Part-Species'//TRIM(hilf)//'-CharaTempVib'//TRIM(hilf2)) + SpecDSMC(iSpec)%EZeroPoint = SpecDSMC(iSpec)%EZeroPoint & + + DSMC%GammaQuant*PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iVibDOF)*BoltzmannConst +END DO +ALLOCATE(PolyatomMolDSMC(iPolyatMole)%MaxVibQuantDOF(PolyatomMolDSMC(iPolyatMole)%VibDOF)) +! Maximum number of quantum number per DOF cut at 80 to reduce computational effort +PolyatomMolDSMC(iPolyatMole)%MaxVibQuantDOF(1:PolyatomMolDSMC(iPolyatMole)%VibDOF) = 80 END SUBROUTINE InitPolyAtomicMolecs diff --git a/src/particles/dsmc/dsmc_symmetry.f90 b/src/particles/dsmc/dsmc_symmetry.f90 index 8a68d896d..377066184 100644 --- a/src/particles/dsmc/dsmc_symmetry.f90 +++ b/src/particles/dsmc/dsmc_symmetry.f90 @@ -85,7 +85,7 @@ SUBROUTINE DSMC_2D_InitVolumes() USE MOD_Particle_Mesh_Vars ,ONLY: GEO,LocalVolume,MeshVolume USE MOD_DSMC_Vars ,ONLY: SymmetrySide USE MOD_Particle_Mesh_Vars ,ONLY: ElemVolume_Shared,ElemCharLength_Shared -USE MOD_Particle_Mesh_Vars ,ONLY: NodeCoords_Shared,ElemSideNodeID_Shared, SideInfo_Shared, SideIsSymSide_Shared +USE MOD_Particle_Mesh_Vars ,ONLY: NodeCoords_Shared,ElemSideNodeID_Shared, SideInfo_Shared, SideIsSymSide_Shared, SideIsSymSide USE MOD_Mesh_Tools ,ONLY: GetCNElemID USE MOD_Particle_Mesh_Tools ,ONLY: GetGlobalNonUniqueSideID USE MOD_Particle_Surfaces ,ONLY: CalcNormAndTangTriangle @@ -119,8 +119,15 @@ SUBROUTINE DSMC_2D_InitVolumes() #if USE_MPI CALL Allocate_Shared((/nNonUniqueGlobalSides/),SideIsSymSide_Shared_Win,SideIsSymSide_Shared) CALL MPI_WIN_LOCK_ALL(0,SideIsSymSide_Shared_Win,IERROR) +SideIsSymSide => SideIsSymSide_Shared +! only CN root nullifies +IF(myComputeNodeRank.EQ.0) SideIsSymSide = .FALSE. +! This sync/barrier is required as it cannot be guaranteed that the zeros have been written to memory by the time the MPI_REDUCE +! is executed (see MPI specification). Until the Sync is complete, the status is undefined, i.e., old or new value or utter nonsense. +CALL BARRIER_AND_SYNC(SideIsSymSide_Shared_Win,MPI_COMM_SHARED) #else -ALLOCATE(SideIsSymSide_Shared(nComputeNodeSides)) +ALLOCATE(SideIsSymSide(nComputeNodeSides)) +SideIsSymSide = .FALSE. #endif /*USE_MPI*/ ! Flag of symmetry sides to be skipped during tracking @@ -133,7 +140,7 @@ SUBROUTINE DSMC_2D_InitVolumes() #endif DO iSide = firstSide, lastSide - SideIsSymSide_Shared(iSide) = .FALSE. + SideIsSymSide(iSide) = .FALSE. ! ignore non-BC sides IF (SideInfo_Shared(SIDE_BCID,iSide).LE.0) CYCLE #if USE_MPI @@ -141,7 +148,7 @@ SUBROUTINE DSMC_2D_InitVolumes() IF (ElemInfo_Shared(ELEM_HALOFLAG,SideInfo_Shared(SIDE_ELEMID,iSide)).EQ.0) CYCLE #endif /*USE_MPI*/ IF (PartBound%TargetBoundCond(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,iSide))).EQ.PartBound%SymmetryBC) & - SideIsSymSide_Shared(iSide) = .TRUE. + SideIsSymSide(iSide) = .TRUE. END DO SymmetryBCExists = .FALSE. @@ -358,6 +365,7 @@ SUBROUTINE DSMC_1D_InitVolumes() END SUBROUTINE DSMC_1D_InitVolumes + SUBROUTINE DSMC_2D_InitRadialWeighting() !=================================================================================================================================== !> Read-in and initialize the variables required for the cloning procedures. Two modes with a delayed clone insertion are available: @@ -368,8 +376,10 @@ SUBROUTINE DSMC_2D_InitRadialWeighting() USE MOD_Globals USE MOD_ReadInTools USE MOD_Restart_Vars ,ONLY: DoRestart -USE MOD_PARTICLE_Vars ,ONLY: PDM USE MOD_DSMC_Vars ,ONLY: RadialWeighting, ClonedParticles +#if USE_LOADBALANCE +USE MOD_LoadBalance_Vars ,ONLY: DoLoadBalance, UseH5IOLoadBalance +#endif /*USE_LOADBALANCE*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -379,12 +389,18 @@ SUBROUTINE DSMC_2D_InitRadialWeighting() !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES !=================================================================================================================================== + +! Clone read-in during load balance is currently only supported via the HDF5 output +#if USE_LOADBALANCE +IF(DoLoadBalance.AND.(.NOT.UseH5IOLoadBalance)) THEN + CALL abort(__STAMP__,'ERROR: Radial weighting only supports a load balance using an HDF5 output (UseH5IOLoadBalance = T)!') +END IF +#endif /*USE_LOADBALANCE*/ + ! Linear increasing weighting factor in the radial direction up to the domain boundary RadialWeighting%PartScaleFactor = GETREAL('Particles-RadialWeighting-PartScaleFactor') IF(RadialWeighting%PartScaleFactor.LT.1.) THEN - CALL Abort(& - __STAMP__,& - 'ERROR in 2D axisymmetric simulation: PartScaleFactor has to be greater than 1!',RealInfoOpt=RadialWeighting%PartScaleFactor) + CALL Abort(__STAMP__,'ERROR in 2D axisymmetric simulation: PartScaleFactor has to be greater than 1!',RealInfoOpt=RadialWeighting%PartScaleFactor) END IF RadialWeighting%CloneMode = GETINT('Particles-RadialWeighting-CloneMode') RadialWeighting%CloneInputDelay = GETINT('Particles-RadialWeighting-CloneDelay') @@ -397,32 +413,28 @@ SUBROUTINE DSMC_2D_InitRadialWeighting() RadialWeighting%nSubSides=GETINT('Particles-RadialWeighting-SurfFluxSubSides') RadialWeighting%NextClone = 0 +RadialWeighting%CloneVecLengthDelta = 100 +RadialWeighting%CloneVecLength = RadialWeighting%CloneVecLengthDelta SELECT CASE(RadialWeighting%CloneMode) CASE(1) IF(RadialWeighting%CloneInputDelay.LT.1) THEN - CALL Abort(& - __STAMP__,& - 'ERROR in 2D axisymmetric simulation: Clone delay should be greater than 0') + CALL Abort(__STAMP__,'ERROR in 2D axisymmetric simulation: Clone delay should be greater than 0') END IF ALLOCATE(RadialWeighting%ClonePartNum(0:(RadialWeighting%CloneInputDelay-1))) - ALLOCATE(ClonedParticles(1:INT(PDM%maxParticleNumber/RadialWeighting%CloneInputDelay),0:(RadialWeighting%CloneInputDelay-1))) + ALLOCATE(ClonedParticles(1:RadialWeighting%CloneVecLength,0:(RadialWeighting%CloneInputDelay-1))) RadialWeighting%ClonePartNum = 0 IF(.NOT.DoRestart) RadialWeighting%CloneDelayDiff = 1 CASE(2) IF(RadialWeighting%CloneInputDelay.LT.2) THEN - CALL Abort(& - __STAMP__,& - 'ERROR in 2D axisymmetric simulation: Clone delay should be greater than 1') + CALL Abort(__STAMP__,'ERROR in 2D axisymmetric simulation: Clone delay should be greater than 1') END IF ALLOCATE(RadialWeighting%ClonePartNum(0:RadialWeighting%CloneInputDelay)) - ALLOCATE(ClonedParticles(1:INT(PDM%maxParticleNumber/RadialWeighting%CloneInputDelay),0:RadialWeighting%CloneInputDelay)) + ALLOCATE(ClonedParticles(1:RadialWeighting%CloneVecLength,0:RadialWeighting%CloneInputDelay)) RadialWeighting%ClonePartNum = 0 IF(.NOT.DoRestart) RadialWeighting%CloneDelayDiff = 0 CASE DEFAULT - CALL Abort(& - __STAMP__,& - 'ERROR in Radial Weighting of 2D/Axisymmetric: The selected cloning mode is not available! Choose between 1 and 2.'//& + CALL Abort(__STAMP__,'ERROR in Radial Weighting of 2D/Axisymmetric: The selected cloning mode is not available! Choose between 1 and 2.'//& ' CloneMode=1: Delayed insertion of clones; CloneMode=2: Delayed randomized insertion of clones') END SELECT @@ -501,6 +513,7 @@ SUBROUTINE DSMC_2D_RadialWeighting(iPart,iElem) END IF END SELECT ! Storing the particle information + IF(RadialWeighting%ClonePartNum(DelayCounter)+1.GT.RadialWeighting%CloneVecLength) CALL IncreaseClonedParticlesType() RadialWeighting%ClonePartNum(DelayCounter) = RadialWeighting%ClonePartNum(DelayCounter) + 1 cloneIndex = RadialWeighting%ClonePartNum(DelayCounter) ClonedParticles(cloneIndex,DelayCounter)%PartState(1:6)= PartState(1:6,iPart) @@ -574,6 +587,7 @@ SUBROUTINE DSMC_2D_SetInClones() USE MOD_Particle_TimeStep ,ONLY: GetParticleTimeStep USE MOD_TimeDisc_Vars ,ONLY: iter USE MOD_Particle_Analyze_Vars ,ONLY: CalcPartBalance, nPartIn +USE MOD_Part_Tools ,ONLY: GetNextFreePosition ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -614,14 +628,7 @@ SUBROUTINE DSMC_2D_SetInClones() ! 2.) Insert the clones at the position they were created DO iPart = 1, RadialWeighting%ClonePartNum(DelayCounter) - PDM%ParticleVecLength = PDM%ParticleVecLength + 1 - PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + 1 - PositionNbr = PDM%nextFreePosition(PDM%CurrentNextFreePosition) - IF (PDM%ParticleVecLength.GT.PDM%maxParticleNumber) THEN - CALL Abort(& - __STAMP__,& - 'ERROR in 2D axisymmetric simulation: New Particle Number greater max Part Num!') - END IF + PositionNbr = GetNextFreePosition() ! Copy particle parameters PDM%ParticleInside(PositionNbr) = .TRUE. PDM%IsNewPart(PositionNbr) = .TRUE. @@ -675,6 +682,9 @@ SUBROUTINE DSMC_2D_SetInClones() ! 3.) Reset the list RadialWeighting%ClonePartNum(DelayCounter) = 0 +! 3.1) Reduce ClonedParticles if necessary +CALL ReduceClonedParticlesType() + END SUBROUTINE DSMC_2D_SetInClones @@ -995,4 +1005,157 @@ SUBROUTINE DSMC_2D_TreatIdenticalParticles(iPair, nPair, nPart, iElem, iPartIndx END SUBROUTINE DSMC_2D_TreatIdenticalParticles + +SUBROUTINE IncreaseClonedParticlesType() +!=================================================================================================================================== +!> Increases RadialWeighting%CloneVecLength and the ClonedParticles(iPart,iDelay) type +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_DSMC_Vars ,ONLY: RadialWeighting, ClonedParticles, tClonedParticles +USE MOD_Particle_Vars ,ONLY: PDM +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: NewSize,i,ii,ALLOCSTAT +TYPE (tClonedParticles), ALLOCATABLE :: ClonedParticles_new(:,:) +!=================================================================================================================================== + +NewSize = MAX(CEILING(RadialWeighting%CloneVecLength * (1+PDM%MaxPartNumIncrease)),RadialWeighting%CloneVecLength+RadialWeighting%CloneVecLengthDelta) + +SELECT CASE(RadialWeighting%CloneMode) +CASE(1) + ALLOCATE(ClonedParticles_new(1:NewSize,0:(RadialWeighting%CloneInputDelay-1)),STAT=ALLOCSTAT) + IF (ALLOCSTAT.NE.0) CALL ABORT(& +__STAMP__& +,'Cannot allocate increased new ClonedParticles Array') + DO ii=0,RadialWeighting%CloneInputDelay-1 + DO i=1,RadialWeighting%ClonePartNum(ii) + ClonedParticles_new(i,ii)%Species=ClonedParticles(i,ii)%Species + ClonedParticles_new(i,ii)%PartState(1:6)=ClonedParticles(i,ii)%PartState(1:6) + ClonedParticles_new(i,ii)%PartStateIntEn(1:3)=ClonedParticles(i,ii)%PartStateIntEn(1:3) + ClonedParticles_new(i,ii)%Element=ClonedParticles(i,ii)%Element + ClonedParticles_new(i,ii)%LastPartPos(1:3)=ClonedParticles(i,ii)%LastPartPos(1:3) + ClonedParticles_new(i,ii)%WeightingFactor=ClonedParticles(i,ii)%WeightingFactor + CALL MOVE_ALLOC(ClonedParticles(i,ii)%VibQuants,ClonedParticles_new(i,ii)%VibQuants) + CALL MOVE_ALLOC(ClonedParticles(i,ii)%DistriFunc,ClonedParticles_new(i,ii)%DistriFunc) + CALL MOVE_ALLOC(ClonedParticles(i,ii)%AmbiPolVelo,ClonedParticles_new(i,ii)%AmbiPolVelo) + END DO + END DO + DEALLOCATE(ClonedParticles) + CALL MOVE_ALLOC(ClonedParticles_New,ClonedParticles) +CASE(2) + ALLOCATE(ClonedParticles_new(1:NewSize,0:RadialWeighting%CloneInputDelay),STAT=ALLOCSTAT) + IF (ALLOCSTAT.NE.0) CALL ABORT(& +__STAMP__& +,'Cannot allocate increased new ClonedParticles Array') + DO ii=0,RadialWeighting%CloneInputDelay + DO i=1,RadialWeighting%ClonePartNum(ii) + ClonedParticles_new(i,ii)%Species=ClonedParticles(i,ii)%Species + ClonedParticles_new(i,ii)%PartState(1:6)=ClonedParticles(i,ii)%PartState(1:6) + ClonedParticles_new(i,ii)%PartStateIntEn(1:3)=ClonedParticles(i,ii)%PartStateIntEn(1:3) + ClonedParticles_new(i,ii)%Element=ClonedParticles(i,ii)%Element + ClonedParticles_new(i,ii)%LastPartPos(1:3)=ClonedParticles(i,ii)%LastPartPos(1:3) + ClonedParticles_new(i,ii)%WeightingFactor=ClonedParticles(i,ii)%WeightingFactor + CALL MOVE_ALLOC(ClonedParticles(i,ii)%VibQuants,ClonedParticles_new(i,ii)%VibQuants) + CALL MOVE_ALLOC(ClonedParticles(i,ii)%DistriFunc,ClonedParticles_new(i,ii)%DistriFunc) + CALL MOVE_ALLOC(ClonedParticles(i,ii)%AmbiPolVelo,ClonedParticles_new(i,ii)%AmbiPolVelo) + END DO + END DO + DEALLOCATE(ClonedParticles) + CALL MOVE_ALLOC(ClonedParticles_New,ClonedParticles) +CASE DEFAULT + CALL Abort(& + __STAMP__,& + 'ERROR in Radial Weighting of 2D/Axisymmetric: The selected cloning mode is not available! Choose between 1 and 2.'//& + ' CloneMode=1: Delayed insertion of clones; CloneMode=2: Delayed randomized insertion of clones') +END SELECT + +RadialWeighting%CloneVecLength = NewSize + +END SUBROUTINE IncreaseClonedParticlesType + + +SUBROUTINE ReduceClonedParticlesType() +!=================================================================================================================================== +!> Reduces RadialWeighting%CloneVecLength and the ClonedParticles(iPart,iDelay) type +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_DSMC_Vars ,ONLY: RadialWeighting, ClonedParticles, tClonedParticles +USE MOD_Particle_Vars ,ONLY: PDM +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: NewSize,i,ii,ALLOCSTAT +TYPE (tClonedParticles), ALLOCATABLE :: ClonedParticles_new(:,:) +!=================================================================================================================================== +IF (MAXVAL(RadialWeighting%ClonePartNum(:)).GE.PDM%maxParticleNumber/(1.+PDM%MaxPartNumIncrease)**2) RETURN + +NewSize = MAX(CEILING(MAXVAL(RadialWeighting%ClonePartNum(:))*(1.+PDM%MaxPartNumIncrease)),1) + +IF (NewSize.GT.RadialWeighting%CloneVecLength-RadialWeighting%CloneVecLengthDelta) RETURN + +SELECT CASE(RadialWeighting%CloneMode) +CASE(1) + ALLOCATE(ClonedParticles_new(1:NewSize,0:(RadialWeighting%CloneInputDelay-1)),STAT=ALLOCSTAT) + IF (ALLOCSTAT.NE.0) CALL ABORT(& +__STAMP__& +,'Cannot allocate increased new ClonedParticles Array') + DO ii=0,RadialWeighting%CloneInputDelay-1 + DO i=1,RadialWeighting%ClonePartNum(ii) + ClonedParticles_new(i,ii)%Species=ClonedParticles(i,ii)%Species + ClonedParticles_new(i,ii)%PartState(1:6)=ClonedParticles(i,ii)%PartState(1:6) + ClonedParticles_new(i,ii)%PartStateIntEn(1:3)=ClonedParticles(i,ii)%PartStateIntEn(1:3) + ClonedParticles_new(i,ii)%Element=ClonedParticles(i,ii)%Element + ClonedParticles_new(i,ii)%LastPartPos(1:3)=ClonedParticles(i,ii)%LastPartPos(1:3) + ClonedParticles_new(i,ii)%WeightingFactor=ClonedParticles(i,ii)%WeightingFactor + CALL MOVE_ALLOC(ClonedParticles(i,ii)%VibQuants,ClonedParticles_new(i,ii)%VibQuants) + CALL MOVE_ALLOC(ClonedParticles(i,ii)%DistriFunc,ClonedParticles_new(i,ii)%DistriFunc) + CALL MOVE_ALLOC(ClonedParticles(i,ii)%AmbiPolVelo,ClonedParticles_new(i,ii)%AmbiPolVelo) + END DO + END DO + DEALLOCATE(ClonedParticles) + CALL MOVE_ALLOC(ClonedParticles_New,ClonedParticles) +CASE(2) + ALLOCATE(ClonedParticles_new(1:NewSize,0:RadialWeighting%CloneInputDelay),STAT=ALLOCSTAT) + IF (ALLOCSTAT.NE.0) CALL ABORT(& +__STAMP__& +,'Cannot allocate increased new ClonedParticles Array') + DO ii=0,RadialWeighting%CloneInputDelay + DO i=1,RadialWeighting%ClonePartNum(ii) + ClonedParticles_new(i,ii)%Species=ClonedParticles(i,ii)%Species + ClonedParticles_new(i,ii)%PartState(1:6)=ClonedParticles(i,ii)%PartState(1:6) + ClonedParticles_new(i,ii)%PartStateIntEn(1:3)=ClonedParticles(i,ii)%PartStateIntEn(1:3) + ClonedParticles_new(i,ii)%Element=ClonedParticles(i,ii)%Element + ClonedParticles_new(i,ii)%LastPartPos(1:3)=ClonedParticles(i,ii)%LastPartPos(1:3) + ClonedParticles_new(i,ii)%WeightingFactor=ClonedParticles(i,ii)%WeightingFactor + CALL MOVE_ALLOC(ClonedParticles(i,ii)%VibQuants,ClonedParticles_new(i,ii)%VibQuants) + CALL MOVE_ALLOC(ClonedParticles(i,ii)%DistriFunc,ClonedParticles_new(i,ii)%DistriFunc) + CALL MOVE_ALLOC(ClonedParticles(i,ii)%AmbiPolVelo,ClonedParticles_new(i,ii)%AmbiPolVelo) + END DO + END DO + DEALLOCATE(ClonedParticles) + CALL MOVE_ALLOC(ClonedParticles_New,ClonedParticles) +CASE DEFAULT + CALL Abort(& + __STAMP__,& + 'ERROR in Radial Weighting of 2D/Axisymmetric: The selected cloning mode is not available! Choose between 1 and 2.'//& + ' CloneMode=1: Delayed insertion of clones; CloneMode=2: Delayed randomized insertion of clones') +END SELECT + +RadialWeighting%CloneVecLength = NewSize + +END SUBROUTINE ReduceClonedParticlesType + END MODULE MOD_DSMC_Symmetry diff --git a/src/particles/dsmc/dsmc_vars.f90 b/src/particles/dsmc/dsmc_vars.f90 index 3b1ae16ef..32aafc294 100644 --- a/src/particles/dsmc/dsmc_vars.f90 +++ b/src/particles/dsmc/dsmc_vars.f90 @@ -15,9 +15,6 @@ MODULE MOD_DSMC_Vars ! Contains the DSMC variables !=================================================================================================================================== ! MODULES -#if USE_MPI -USE MOD_Particle_MPI_Vars, ONLY: tPartMPIConnect -#endif ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE PUBLIC @@ -49,7 +46,7 @@ MODULE MOD_DSMC_Vars INTEGER :: PairE_vMPF(2) ! 1: Pair chosen for energy redistribution ! 2: partical with minimal MPF of this Pair LOGICAL :: useDSMC -REAL , ALLOCATABLE :: PartStateIntEn(:,:) ! 1st index: 1:npartmax +REAL , ALLOCATABLE :: PartStateIntEn(:,:) ! 1st index: 1:npartmax ! ! 2nd index: Evib, Erot, Eel LOGICAL :: useRelaxProbCorrFactor ! Use the relaxation probability correction factor of Lumpkin @@ -78,6 +75,8 @@ MODULE MOD_DSMC_Vars INTEGER :: CloneInputDelay LOGICAL :: CellLocalWeighting INTEGER :: nSubSides + INTEGER :: CloneVecLength + INTEGER :: CloneVecLengthDelta END TYPE tRadialWeighting TYPE(tRadialWeighting) :: RadialWeighting @@ -91,8 +90,8 @@ MODULE MOD_DSMC_Vars REAL :: LastPartPos(1:3) REAL :: WeightingFactor INTEGER, ALLOCATABLE :: VibQuants(:) - REAL, ALLOCATABLE :: DistriFunc(:) - REAL, ALLOCATABLE :: AmbiPolVelo(:) + REAL, ALLOCATABLE :: DistriFunc(:) + REAL, ALLOCATABLE :: AmbiPolVelo(:) END TYPE TYPE(tClonedParticles),ALLOCATABLE :: ClonedParticles(:,:) @@ -168,7 +167,7 @@ MODULE MOD_DSMC_Vars LOGICAL :: UseElecXSec ! Flag if the electronic relaxation probability should be treated, ! using read-in cross-sectional data (currently only with BGG) REAL,ALLOCATABLE :: CollFreqPreFactor(:) ! Prefactors for calculating the collision frequency in each time step - REAL,ALLOCATABLE :: ElecRelaxCorrectFac(:) ! Correction factor for electronical landau-teller relaxation + REAL,ALLOCATABLE :: ElecRelaxCorrectFac(:) ! Correction factor for electronic landau-teller relaxation REAL :: MaxMeanXiElec(2) ! 1: max mean XiElec 2: Temperature corresponding to max mean XiElec END TYPE tSpeciesDSMC @@ -185,7 +184,7 @@ MODULE MOD_DSMC_Vars INTEGER :: NumOutput ! number of Outputs REAL :: DeltaTimeOutput ! Time interval for Output LOGICAL :: ReservoirSimu ! Flag for reservoir simulation - LOGICAL :: ReservoirSimuRate ! Does not performe the collision. + LOGICAL :: ReservoirSimuRate ! Does not perform the collision. ! Switch to enable to create reaction rates curves LOGICAL :: ReservoirSurfaceRate ! Switch enabling surface rate output without changing surface coverages LOGICAL :: ReservoirRateStatistic ! if false, calculate the reaction coefficient rate by the probability @@ -252,9 +251,7 @@ MODULE MOD_DSMC_Vars ! coefficient with the equilibrium constant by partition functions REAL :: PartitionMaxTemp ! Temperature limit for pre-stored partition function (DEF: 20 000K) REAL :: PartitionInterval ! Temperature interval for pre-stored partition function (DEF: 10K) -#if (PP_TimeDiscMethod==42) LOGICAL :: CompareLandauTeller ! Keeps the translational temperature at the fixed value of the init -#endif LOGICAL :: MergeSubcells ! Merge subcells after quadtree division if number of particles within ! subcell is less than 7 LOGICAL :: DoAmbipolarDiff @@ -440,6 +437,8 @@ MODULE MOD_DSMC_Vars TYPE(tCollCaseInfo), ALLOCATABLE:: CollCaseInfo(:) ! Information of collision cases (nCase) ! XSec Chemistry LOGICAL :: AnyXSecReaction ! Defines if any XSec reaction is present + ! Photo-ionization Chemistry + LOGICAL :: AnyPhIonReaction ! Defines if any photo-ionization reaction is present END TYPE TYPE(tChemReactions) :: ChemReac diff --git a/src/particles/emission/particle_br_electron_fluid.f90 b/src/particles/emission/particle_br_electron_fluid.f90 index df94d3872..635a35b09 100644 --- a/src/particles/emission/particle_br_electron_fluid.f90 +++ b/src/particles/emission/particle_br_electron_fluid.f90 @@ -70,8 +70,11 @@ END SUBROUTINE DefineParametersBR SUBROUTINE InitSwitchBRElectronModel() ! MODULES ! USE MOD_HDG_Vars -USE MOD_Globals ,ONLY: myrank, abort, UNIT_StdOut +USE MOD_Globals ,ONLY: abort, UNIT_StdOut USE MOD_ReadInTools ,ONLY: GETLOGICAL,GETREAL,PrintOption +#if USE_MPI +USE MOD_Globals ,ONLY: myrank +#endif /*USE_MPI*/ !----------------------------------------------------------------------------------------------------------------------------------! IMPLICIT NONE ! INPUT / OUTPUT VARIABLES @@ -257,7 +260,7 @@ SUBROUTINE InitializeVariablesElectronFluidRegions() END IF ! MPIRoot #if USE_MPI ! Broadcast from root to other processors - CALL MPI_BCAST(RegionElectronRefHDF5,3, MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,iERROR) + CALL MPI_BCAST(RegionElectronRefHDF5,3, MPI_DOUBLE_PRECISION,0,MPI_COMM_PICLAS,iERROR) #endif /*USE_MPI*/ END IF ! DoRestart @@ -613,7 +616,7 @@ SUBROUTINE CalculateBRAutomaticElectronRef() ! Sum the number of elements (later required for averaging the cell-constant values globally on each processor) #if USE_MPI -CALL MPI_ALLREDUCE(RegionElectronRefNew , RegionElectronRefNewGlobal , 3 , MPI_DOUBLE_PRECISION , MPI_SUM , MPI_COMM_WORLD , IERROR) +CALL MPI_ALLREDUCE(RegionElectronRefNew , RegionElectronRefNewGlobal , 3 , MPI_DOUBLE_PRECISION , MPI_SUM , MPI_COMM_PICLAS , IERROR) #else RegionElectronRefNewGlobal = RegionElectronRefNew #endif /*USE_MPI*/ @@ -903,7 +906,7 @@ END FUNCTION LesserThanWithTolerance SUBROUTINE CreateElectronsFromBRFluid(CreateFromRestartFile) ! MODULES USE MOD_Globals -USE MOD_Globals ,ONLY: abort,MPIRoot,UNIT_stdOut,IK,MPI_COMM_WORLD +USE MOD_Globals ,ONLY: abort,MPIRoot,UNIT_stdOut,IK,MPI_COMM_PICLAS USE MOD_Globals_Vars ,ONLY: ElementaryCharge,BoltzmannConst USE MOD_PreProc USE MOD_Particle_Vars ,ONLY: PDM,PEM,PartState,nSpecies,Species,PartSpecies,usevMPF @@ -920,7 +923,7 @@ SUBROUTINE CreateElectronsFromBRFluid(CreateFromRestartFile) USE MOD_Particle_Mesh_Vars ,ONLY: ElemVolume_Shared USE MOD_HDG_Vars ,ONLY: ElemToBRRegion,RegionElectronRef USE MOD_Mesh_Tools ,ONLY: GetCNElemID -USE MOD_Part_Tools ,ONLY: UpdateNextFreePosition +USE MOD_Part_Tools ,ONLY: UpdateNextFreePosition, GetNextFreePosition USE MOD_TimeDisc_Vars ,ONLY: time !----------------------------------------------------------------------------------------------------------------------------------! IMPLICIT NONE @@ -947,7 +950,7 @@ SUBROUTINE CreateElectronsFromBRFluid(CreateFromRestartFile) IF(CreateFromRestartFile)THEN ALLOCATE(ElectronDensityCell(1,1:PP_nElems)) ALLOCATE(ElectronTemperatureCell(1,1:PP_nElems)) - CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL DatasetExists(File_ID,'ElectronDensityCell',ElectronDensityCellExists) IF(ElectronDensityCellExists)THEN ! Associate construct for integer KIND=8 possibility @@ -1022,16 +1025,11 @@ SUBROUTINE CreateElectronsFromBRFluid(CreateFromRestartFile) DO iPart=1,ElemCharge BRNbrOfElectronsCreated = BRNbrOfElectronsCreated + 1 - ! Set the next free position in the particle vector list - PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + 1 - ParticleIndexNbr = PDM%nextFreePosition(PDM%CurrentNextFreePosition) - IF (ParticleIndexNbr.EQ.0) THEN - CALL abort(__STAMP__,'ERROR in CreateElectronsFromBRFluid(): New Particle Number greater max Part Num!') - END IF - PDM%ParticleVecLength = PDM%ParticleVecLength + 1 + ParticleIndexNbr = GetNextFreePosition() !Set new SpeciesID of new particle (electron) PDM%ParticleInside(ParticleIndexNbr) = .TRUE. + PDM%isNewPart(ParticleIndexNbr) = .TRUE. PartSpecies(ParticleIndexNbr) = ElecSpecIndx ! Place the electron randomly in the reference cell @@ -1069,7 +1067,7 @@ SUBROUTINE CreateElectronsFromBRFluid(CreateFromRestartFile) END IF ! CreateFromRestartFile #if USE_MPI -CALL MPI_ALLREDUCE(MPI_IN_PLACE,BRNbrOfElectronsCreated,1,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,iError) +CALL MPI_ALLREDUCE(MPI_IN_PLACE,BRNbrOfElectronsCreated,1,MPI_INTEGER,MPI_SUM,MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ SWRITE(UNIT_StdOut,'(A,I0,A)') ' Created a total of ',BRNbrOfElectronsCreated,' electrons.' @@ -1205,7 +1203,7 @@ SUBROUTINE InitBRAutomaticElectronRefElements() ! Sum the number of elements (later required for averaging the cell-constant values globally on each processor) #if USE_MPI -CALL MPI_ALLREDUCE(nBRAverageElems , nBRAverageElemsGlobal , 1 , MPI_INTEGER , MPI_SUM , MPI_COMM_WORLD , IERROR) +CALL MPI_ALLREDUCE(nBRAverageElems , nBRAverageElemsGlobal , 1 , MPI_INTEGER , MPI_SUM , MPI_COMM_PICLAS , IERROR) #else nBRAverageElemsGlobal = nBRAverageElems #endif /*USE_MPI*/ diff --git a/src/particles/emission/particle_emission.f90 b/src/particles/emission/particle_emission.f90 index 9d19810ca..83344d6dd 100644 --- a/src/particles/emission/particle_emission.f90 +++ b/src/particles/emission/particle_emission.f90 @@ -34,7 +34,7 @@ SUBROUTINE ParticleInserting() !=================================================================================================================================== ! Modules #if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI +USE MOD_Particle_MPI_Vars ,ONLY: PartMPIInitGroup #endif /*USE_MPI*/ USE MOD_Globals USE MOD_Globals_Vars ,ONLY: c,PI @@ -42,7 +42,7 @@ SUBROUTINE ParticleInserting() USE MOD_Timedisc_Vars ,ONLY: RKdtFrac,RKdtFracTotal USE MOD_Particle_Vars USE MOD_PIC_Vars -USE MOD_part_tools ,ONLY: UpdateNextFreePosition +USE MOD_part_tools ,ONLY: UpdateNextFreePosition, GetNextFreePosition, IncreaseMaxParticleNumber USE MOD_DSMC_Vars ,ONLY: useDSMC, CollisMode, SpecDSMC USE MOD_part_emission_tools ,ONLY: DSMC_SetInternalEnr_LauxVFD USE MOD_DSMC_PolyAtomicModel ,ONLY: DSMC_SetInternalEnr_Poly @@ -60,6 +60,7 @@ SUBROUTINE ParticleInserting() USE MOD_Particle_MPI_Vars ,ONLY: MPIW8TimePart,MPIW8CountPart #endif /*defined(MEASURE_MPI_WAIT)*/ USE MOD_SurfaceModel_Analyze_Vars ,ONLY: SEE,CalcElectronSEE +USE MOD_Particle_Photoionization ,ONLY: PhotoIonization_RayTracing_Volume, PhotoIonization_RayTracing_SEE ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -86,6 +87,12 @@ SUBROUTINE ParticleInserting() #endif /*defined(MEASURE_MPI_WAIT)*/ !=================================================================================================================================== +!--- Ray tracing based volume photo-ionization +CALL PhotoIonization_RayTracing_Volume() + +!--- Ray tracing based secondary electron emission +CALL PhotoIonization_RayTracing_SEE() + !--- Emission at time step DO i=1,nSpecies ! Species-specific time step @@ -178,10 +185,10 @@ SUBROUTINE ParticleInserting() #if USE_MPI ! communicate number of particles with all procs in the same init group InitGroup=Species(i)%Init(iInit)%InitCOMM - IF(PartMPI%InitGroup(InitGroup)%COMM.NE.MPI_COMM_NULL) THEN + IF(PartMPIInitGroup(InitGroup)%COMM.NE.MPI_COMM_NULL) THEN ! only procs which are part of group take part in the communication !NbrOfParticle based on RandVals! - CALL MPI_BCAST(NbrOfParticle, 1, MPI_INTEGER,0,PartMPI%InitGroup(InitGroup)%COMM,IERROR) + CALL MPI_BCAST(NbrOfParticle, 1, MPI_INTEGER,0,PartMPIInitGroup(InitGroup)%COMM,IERROR) ELSE NbrOfParticle=0 END IF @@ -226,9 +233,10 @@ SUBROUTINE ParticleInserting() ! Calculation of the number of photons depending on the cylinder height (ratio of actual to virtual cylinder height, which ! is spanned by the disk and the length given by c*dt) IF(TRIM(Species(i)%Init(iInit)%SpaceIC).EQ.'photon_rectangle')THEN + ! Rectangular area -> cuboid: Equally distributed over c*dt NbrOfPhotons = NbrOfPhotons * Species(i)%Init(iInit)%CuboidHeightIC / (c*dt) ELSE - ! Cylinder and honeycomb + ! Cylinder and honeycomb: Equally distributed over c*dt NbrOfPhotons = NbrOfPhotons * Species(i)%Init(iInit)%CylinderHeightIC / (c*dt) END IF ! Calculation of the number of electron resulting from the chemical reactions in the photoionization region @@ -280,11 +288,11 @@ SUBROUTINE ParticleInserting() ! Communicate number of particles with all procs in the same init group InitGroup=Species(i)%Init(iInit)%InitCOMM NeutralizationBalanceGlobal=0 ! always nullify - IF(PartMPI%InitGroup(InitGroup)%COMM.NE.MPI_COMM_NULL) THEN + IF(PartMPIInitGroup(InitGroup)%COMM.NE.MPI_COMM_NULL) THEN ! Loop over all elements and count the ion surplus per element if element-local emission is used IF(nNeutralizationElems.GT.0) CALL CountNeutralizationParticles() ! Only processors which are part of group take part in the communication - CALL MPI_ALLREDUCE(NeutralizationBalance,NeutralizationBalanceGlobal,1,MPI_INTEGER,MPI_SUM,PartMPI%InitGroup(InitGroup)%COMM,IERROR) + CALL MPI_ALLREDUCE(NeutralizationBalance,NeutralizationBalanceGlobal,1,MPI_INTEGER,MPI_SUM,PartMPIInitGroup(InitGroup)%COMM,IERROR) ELSE NeutralizationBalanceGlobal=0 END IF @@ -331,9 +339,8 @@ SUBROUTINE ParticleInserting() IF (UseVarTimeStep) CALL SetParticleTimeStep(NbrOfParticle) ! define molecule stuff IF (useDSMC.AND.(CollisMode.GT.1)) THEN - iPart = 1 - DO WHILE (iPart.LE.NbrOfParticle) - PositionNbr = PDM%nextFreePosition(iPart+PDM%CurrentNextFreePosition) + DO iPart = 1, NbrOfParticle + PositionNbr = GetNextFreePosition(iPart) IF (PositionNbr.NE.0) THEN IF (SpecDSMC(i)%PolyatomicMol) THEN CALL DSMC_SetInternalEnr_Poly(i,iInit,PositionNbr,1) @@ -341,36 +348,46 @@ SUBROUTINE ParticleInserting() CALL DSMC_SetInternalEnr_LauxVFD(i,iInit,PositionNbr,1) END IF END IF - iPart = iPart + 1 END DO END IF ! Compute number of input particles and energy IF(CalcPartBalance.AND.(NbrOfParticle.GT.0)) THEN nPartIn(i)=nPartIn(i) + NbrOfparticle DO iPart=1,NbrOfParticle - PositionNbr = PDM%nextFreePosition(iPart+PDM%CurrentNextFreePosition) - IF (PositionNbr .NE. 0) PartEkinIn(i) = PartEkinIn(i) + CalcEkinPart(PositionNbr) + PositionNbr = GetNextFreePosition(iPart) + PartEkinIn(i) = PartEkinIn(i) + CalcEkinPart(PositionNbr) END DO ! iPart END IF ! CalcPartBalance ! Update the current next free position and increase the particle vector length - PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + NbrOfParticle - PDM%ParticleVecLength = PDM%ParticleVecLength + NbrOfParticle + IF(NbrOfParticle.GT.0) THEN + PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + NbrOfParticle + PDM%ParticleVecLength = MAX(PDM%ParticleVecLength,GetNextFreePosition(0)) + END IF +#ifdef CODE_ANALYZE + IF(PDM%ParticleVecLength.GT.PDM%maxParticleNumber) CALL Abort(__STAMP__,'PDM%ParticleVeclength exceeds PDM%maxParticleNumber, Difference:',IntInfoOpt=PDM%ParticleVeclength-PDM%maxParticleNumber) + DO iPart=PDM%ParticleVecLength+1,PDM%maxParticleNumber + IF (PDM%ParticleInside(iPart)) THEN + IPWRITE(*,*) iPart,PDM%ParticleVecLength,PDM%maxParticleNumber + CALL Abort(__STAMP__,'Particle outside PDM%ParticleVeclength',IntInfoOpt=iPart) + END IF + END DO +#endif ! Complete check if all particles were emitted successfully #if USE_MPI InitGroup=Species(i)%Init(iInit)%InitCOMM - IF (PartMPI%InitGroup(InitGroup)%COMM.NE.MPI_COMM_NULL .AND. Species(i)%Init(iInit)%sumOfRequestedParticles.GT.0) THEN + IF (PartMPIInitGroup(InitGroup)%COMM.NE.MPI_COMM_NULL .AND. Species(i)%Init(iInit)%sumOfRequestedParticles.GT.0) THEN #if defined(MEASURE_MPI_WAIT) CALL SYSTEM_CLOCK(count=CounterStart) #endif /*defined(MEASURE_MPI_WAIT)*/ - CALL MPI_WAIT(PartMPI%InitGroup(InitGroup)%Request, MPI_STATUS_IGNORE, iError) + CALL MPI_WAIT(PartMPIInitGroup(InitGroup)%Request, MPI_STATUS_IGNORE, iError) #if defined(MEASURE_MPI_WAIT) CALL SYSTEM_CLOCK(count=CounterEnd, count_rate=Rate) MPIW8TimePart(5) = MPIW8TimePart(5) + REAL(CounterEnd-CounterStart,8)/Rate MPIW8CountPart(5) = MPIW8CountPart(5) + 1_8 #endif /*defined(MEASURE_MPI_WAIT)*/ - IF(PartMPI%InitGroup(InitGroup)%MPIRoot) THEN + IF(PartMPIInitGroup(InitGroup)%MPIRoot) THEN #endif ! add number of matching error to particle emission to fit ! number of added particles @@ -390,7 +407,7 @@ SUBROUTINE ParticleInserting() ! WRITE(UNIT_stdOut,'(A,I0,A)') 'ParticleEmission_parallel: matched all (',NbrOfParticle,') particles!' END IF #if USE_MPI - END IF ! PartMPI%iProc.EQ.0 + END IF ! PartMPIInitGroup(InitGroup)%MPIRoot END IF #endif END DO ! iInit diff --git a/src/particles/emission/particle_emission_init.f90 b/src/particles/emission/particle_emission_init.f90 index d313c071a..0341dbcbb 100644 --- a/src/particles/emission/particle_emission_init.f90 +++ b/src/particles/emission/particle_emission_init.f90 @@ -105,6 +105,11 @@ SUBROUTINE DefineParametersParticleEmission() 'distribution of the DSMCState file', numberedmulti=.TRUE.) CALL prms%CreateIntOption( 'Part-Species[$]-Init[$]-BGG-Region' & , 'Number of the region in which the given conditions shall be applied to', numberedmulti=.TRUE.) + +! === Cell local +CALL prms%CreateRealArrayOption('Part-Species[$]-Init[$]-MinimalLocation', 'Minimal location', '-999. , -999., -999.', numberedmulti=.TRUE.) +CALL prms%CreateRealArrayOption('Part-Species[$]-Init[$]-MaximalLocation', 'Maximal location', '999. , 999. , 999.', numberedmulti=.TRUE.) + ! === Neutralization BC CALL prms%CreateStringOption( 'Part-Species[$]-Init[$]-NeutralizationSource' , 'Name of the boundary used for calculating the charged particle balance used for thruster neutralization (no default).' ,numberedmulti=.TRUE.) ! === Photoionization @@ -148,6 +153,7 @@ SUBROUTINE InitializeVariablesSpeciesInits() USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance #endif /*USE_MPI*/ USE MOD_Restart_Vars ,ONLY: DoRestart +USE MOD_Analyze_Vars ,ONLY: DoSurfModelAnalyze ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -210,8 +216,8 @@ SUBROUTINE InitializeVariablesSpeciesInits() IF(Species(iSpec)%TimeStepFactor.NE.1.) THEN VarTimeStep%UseSpeciesSpecific = .TRUE. IF(Species(iSpec)%TimeStepFactor.GT.1.) CALL CollectiveStop(__STAMP__,'ERROR: Species-specific time step only allows factors below 1!') -#if (USE_HDG) && !(PP_TimeDiscMethod==508) - CALL CollectiveStop(__STAMP__,'ERROR: Species-specific time step is only implemented with Boris-Leapfrog time discretization!') +#if (USE_HDG) && !(PP_TimeDiscMethod==500) && !(PP_TimeDiscMethod==508) && !(PP_TimeDiscMethod==509) + CALL CollectiveStop(__STAMP__,'ERROR: Species-specific time step is only implemented with Euler, Leapfrog & Boris-Leapfrog time discretization!') #endif /*(USE_HDG)*/ #if !(USE_HDG) && !(PP_TimeDiscMethod==4) CALL CollectiveStop(__STAMP__,'ERROR: Species-specific time step is only implemented with HDG and/or DSMC') @@ -249,6 +255,9 @@ SUBROUTINE InitializeVariablesSpeciesInits() 'For this emission type RadiusIC must be greater than Radius2IC!') CASE('cuboid','photon_rectangle') Species(iSpec)%Init(iInit)%CuboidHeightIC = GETREAL('Part-Species'//TRIM(hilf2)//'-CuboidHeightIC') + CASE('cell_local') + Species(iSpec)%Init(iInit)%MinLocation = GETREALARRAY('Part-Species'//TRIM(hilf2)//'-MinimalLocation',3) + Species(iSpec)%Init(iInit)%MaxLocation = GETREALARRAY('Part-Species'//TRIM(hilf2)//'-MaximalLocation',3) END SELECT ! Space-ICs requiring basic geometry information and other options (all excluding cell_local and background) IF((TRIM(Species(iSpec)%Init(iInit)%SpaceIC).NE.'cell_local').AND. & @@ -328,6 +337,7 @@ SUBROUTINE InitializeVariablesSpeciesInits() NeutralizationSource = TRIM(GETSTR('Part-Species'//TRIM(hilf2)//'-NeutralizationSource')) NeutralizationBalance = 0 UseNeutralization = .TRUE. + DoSurfModelAnalyze = .TRUE. IF((TRIM(Species(iSpec)%Init(iInit)%SpaceIC).EQ.'3D_Liu2010_neutralization').OR.& (TRIM(Species(iSpec)%Init(iInit)%SpaceIC).EQ.'3D_Liu2010_neutralization_Szabo'))THEN Species(iSpec)%Init(iInit)%FirstQuadrantOnly = GETLOGICAL('Part-Species'//TRIM(hilf2)//'-FirstQuadrantOnly') @@ -353,14 +363,9 @@ SUBROUTINE InitializeVariablesSpeciesInits() END IF ! 2D simulation/variable time step only with cell_local and/or surface flux IF(UseVarTimeStep.OR.VarTimeStep%UseSpeciesSpecific) THEN - SELECT CASE(TRIM(Species(iSpec)%Init(iInit)%SpaceIC)) - ! Do nothing - CASE('cell_local','background') - ! Abort for every other SpaceIC - CASE DEFAULT + IF(Species(iSpec)%Init(iInit)%ParticleEmissionType.GT.0) & CALL CollectiveStop(__STAMP__,'ERROR: Particle insertion/emission for variable time step '//& - 'only possible with cell_local/background-SpaceIC and/or surface flux!') - END SELECT + 'only possible with initial particle insertion and/or surface flux!') END IF !--- integer check for ParticleEmissionType 2 IF((Species(iSpec)%Init(iInit)%ParticleEmissionType.EQ.2).AND. & @@ -443,14 +448,25 @@ SUBROUTINE InitialParticleInserting() ! MODULES USE MOD_Globals USE MOD_ReadInTools +USE MOD_Globals_Vars ,ONLY: BoltzmannConst, Pi +USE MOD_TimeDisc_Vars ,ONLY: ManualTimeStep, RKdtFrac +USE MOD_Mesh_Vars ,ONLY: SideToElem USE MOD_Dielectric_Vars ,ONLY: DoDielectric,isDielectricElem,DielectricNoParticles -USE MOD_DSMC_Vars ,ONLY: useDSMC, DSMC +USE MOD_DSMC_Vars ,ONLY: useDSMC, DSMC, SpecDSMC, CollisMode USE MOD_Part_Emission_Tools ,ONLY: SetParticleChargeAndMass,SetParticleMPF,SetParticleTimeStep -USE MOD_Part_Pos_and_Velo ,ONLY: SetParticlePosition,SetParticleVelocity,SetPartPosAndVeloEmissionDistribution +USE MOD_part_emission_tools ,ONLY: DSMC_SetInternalEnr_LauxVFD +USE MOD_DSMC_PolyAtomicModel ,ONLY: DSMC_SetInternalEnr_Poly +USE MOD_Part_Pos_and_Velo ,ONLY: SetParticlePosition,SetParticleVelocity,ParticleEmissionFromDistribution +USE MOD_Part_Pos_and_Velo ,ONLY: ParticleEmissionCellLocal USE MOD_DSMC_AmbipolarDiffusion ,ONLY: AD_SetInitElectronVelo -USE MOD_Part_Tools ,ONLY: UpdateNextFreePosition -USE MOD_Particle_Vars ,ONLY: Species,nSpecies,PDM,PEM, usevMPF, SpecReset, UseVarTimeStep +USE MOD_Part_Tools ,ONLY: UpdateNextFreePosition, IncreaseMaxParticleNumber, GetNextFreePosition USE MOD_Restart_Vars ,ONLY: DoRestart +USE MOD_Particle_Vars ,ONLY: Species,nSpecies,PDM,PEM, usevMPF, SpecReset, UseVarTimeStep, VarTimeStep +USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptiveBC, AdaptBCMacroVal, AdaptBCMapElemToSample, AdaptBCPartNumOut +USE MOD_Particle_Sampling_Adapt ,ONLY: AdaptiveBCSampling +USE MOD_SurfaceModel_Vars ,ONLY: nPorousBC +USE MOD_Particle_Surfaces_Vars ,ONLY: BCdata_auxSF, SurfFluxSideSize, SurfMeshSubSideData +USE MOD_DSMC_Init ,ONLY: SetVarVibProb2Elems #if USE_LOADBALANCE USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance #endif /*USE_LOADBALANCE*/ @@ -462,7 +478,8 @@ SUBROUTINE InitialParticleInserting() ! OUTPUT VARIABLES !---------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -INTEGER :: iSpec, NbrOfParticle,iInit,iPart,PositionNbr +INTEGER :: iSpec,NbrOfParticle,iInit,iPart,PositionNbr,iSF,iSide,ElemID,SampleElemID,currentBC,jSample,iSample,BCSideID +REAL :: TimeStepOverWeight, v_thermal, dtVar !=================================================================================================================================== LBWRITE(UNIT_stdOut,'(A)') ' INITIAL PARTICLE INSERTING...' @@ -480,34 +497,60 @@ SUBROUTINE InitialParticleInserting() IF (Species(iSpec)%Init(iInit)%ParticleEmissionType.EQ.0) THEN IF(Species(iSpec)%Init(iInit)%ParticleNumber.GT.HUGE(1)) CALL abort(__STAMP__,& ' Integer of initial particle number larger than max integer size: ',IntInfoOpt=HUGE(1)) - ! Set particle position and velocity SELECT CASE(TRIM(Species(iSpec)%Init(iInit)%SpaceIC)) + ! -------------------------------------------------------------------------------------------------- + ! Cell-local particle emission: every processors loops over its own elements + CASE('cell_local') + LBWRITE(UNIT_stdOut,'(A,I0,A)') ' Initial cell local particle emission for species ',iSpec,' ... ' + CALL ParticleEmissionCellLocal(iSpec,iInit,NbrOfParticle) + ! TODO: MOVE EVERYTHING INTO THE EMISSION ROUTINE + CALL SetParticleVelocity(iSpec,iInit,NbrOfParticle) + ! SetParticleMPF cannot be performed anymore since the PartMPF was set based on the SplitThreshold + ! SetParticleTimeStep is done during the emission as well + ! SetParticleChargeAndMass is done as well + ! -------------------------------------------------------------------------------------------------- + ! Cell-local particle emission from a given distribution CASE('EmissionDistribution') - CALL SetPartPosAndVeloEmissionDistribution(iSpec,iInit,NbrOfParticle) + CALL ParticleEmissionFromDistribution(iSpec,iInit,NbrOfParticle) + ! Particle velocity and species is set inside the above routine + IF (usevMPF) CALL SetParticleMPF(iSpec,iInit,NbrOfParticle) + IF (UseVarTimeStep) CALL SetParticleTimeStep(NbrOfParticle) + ! -------------------------------------------------------------------------------------------------- + ! Global particle emission CASE DEFAULT NbrOfParticle = INT(Species(iSpec)%Init(iInit)%ParticleNumber,4) LBWRITE(UNIT_stdOut,'(A,I0,A)') ' Set particle position for species ',iSpec,' ... ' CALL SetParticlePosition(iSpec,iInit,NbrOfParticle) LBWRITE(UNIT_stdOut,'(A,I0,A)') ' Set particle velocities for species ',iSpec,' ... ' CALL SetParticleVelocity(iSpec,iInit,NbrOfParticle) + IF (usevMPF) CALL SetParticleMPF(iSpec,iInit,NbrOfParticle) + CALL SetParticleChargeAndMass(iSpec,NbrOfParticle) + IF (UseVarTimeStep) CALL SetParticleTimeStep(NbrOfParticle) END SELECT - LBWRITE(UNIT_stdOut,'(A,I0,A)') ' Set particle charge and mass for species ',iSpec,' ... ' - CALL SetParticleChargeAndMass(iSpec,NbrOfParticle) - IF (usevMPF) CALL SetParticleMPF(iSpec,iInit,NbrOfParticle) - IF (UseVarTimeStep) CALL SetParticleTimeStep(NbrOfParticle) IF (useDSMC) THEN IF (DSMC%DoAmbipolarDiff) CALL AD_SetInitElectronVelo(iSpec,iInit,NbrOfParticle) - DO iPart = 1, NbrOfParticle - PositionNbr = PDM%nextFreePosition(iPart+PDM%CurrentNextFreePosition) - IF (PositionNbr .NE. 0) THEN - PDM%PartInit(PositionNbr) = iInit - ELSE - CALL abort(__STAMP__,'ERROR in InitialParticleInserting: No free particle index - maximum nbr of particles reached?') - END IF - END DO + IF((CollisMode.EQ.2).OR.(CollisMode.EQ.3)) THEN + DO iPart = 1, NbrOfParticle + PositionNbr = GetNextFreePosition(iPart) + IF (SpecDSMC(iSpec)%PolyatomicMol) THEN + CALL DSMC_SetInternalEnr_Poly(iSpec,iInit,PositionNbr,1) + ELSE + CALL DSMC_SetInternalEnr_LauxVFD(iSpec,iInit,PositionNbr,1) + END IF + END DO + END IF END IF ! Add new particles to particle vector length - PDM%ParticleVecLength = PDM%ParticleVecLength + NbrOfParticle + IF(NbrOfParticle.GT.0) PDM%ParticleVecLength = MAX(PDM%ParticleVecLength,GetNextFreePosition(NbrOfParticle)) +#ifdef CODE_ANALYZE + IF(PDM%ParticleVecLength.GT.PDM%maxParticleNumber) CALL Abort(__STAMP__,'PDM%ParticleVeclength exceeds PDM%maxParticleNumber, Difference:',IntInfoOpt=PDM%ParticleVeclength-PDM%maxParticleNumber) + DO iPart=PDM%ParticleVecLength+1,PDM%maxParticleNumber + IF (PDM%ParticleInside(iPart)) THEN + IPWRITE(*,*) iPart,PDM%ParticleVecLength,PDM%maxParticleNumber + CALL Abort(__STAMP__,'Particle outside PDM%ParticleVeclength',IntInfoOpt=iPart) + END IF + END DO +#endif ! Update CALL UpdateNextFreePosition() END IF ! Species(iSpec)%Init(iInit)%ParticleEmissionType.EQ.0 @@ -531,6 +574,44 @@ SUBROUTINE InitialParticleInserting() END IF END IF +IF(UseAdaptiveBC.OR.(nPorousBC.GT.0)) THEN +!--- Sampling of near adaptive boundary element values after particle insertion to get initial distribution + CALL AdaptiveBCSampling(initSampling_opt=.TRUE.) + ! Adaptive BC Type = 4: Approximation of particles leaving the domain, assuming zero bulk velocity, using the fall-back values + DO iSpec=1,nSpecies + ! Species-specific time step + IF(VarTimeStep%UseSpeciesSpecific) THEN + dtVar = ManualTimeStep * RKdtFrac * Species(iSpec)%TimeStepFactor + ELSE + dtVar = ManualTimeStep * RKdtFrac + END IF + DO iSF=1,Species(iSpec)%nSurfacefluxBCs + currentBC = Species(iSpec)%Surfaceflux(iSF)%BC + ! Skip processors without a surface flux + IF (BCdata_auxSF(currentBC)%SideNumber.EQ.0) CYCLE + ! Skip other regular surface flux and other types + IF(.NOT.Species(iSpec)%Surfaceflux(iSF)%AdaptiveType.EQ.4) CYCLE + ! Calculate the velocity for the surface flux with the thermal velocity assuming a zero bulk velocity + TimeStepOverWeight = dtVar / Species(iSpec)%MacroParticleFactor + v_thermal = SQRT(2.*BoltzmannConst*Species(iSpec)%Surfaceflux(iSF)%MWTemperatureIC/Species(iSpec)%MassIC) / (2.0*SQRT(PI)) + ! Loop over sides on the surface flux + DO iSide=1,BCdata_auxSF(currentBC)%SideNumber + BCSideID=BCdata_auxSF(currentBC)%SideList(iSide) + ElemID = SideToElem(S2E_ELEM_ID,BCSideID) + SampleElemID = AdaptBCMapElemToSample(ElemID) + IF(SampleElemID.GT.0) THEN + DO jSample=1,SurfFluxSideSize(2); DO iSample=1,SurfFluxSideSize(1) + AdaptBCPartNumOut(iSpec,iSF) = AdaptBCPartNumOut(iSpec,iSF) + INT(AdaptBCMacroVal(4,SampleElemID,iSpec) & + * TimeStepOverWeight * SurfMeshSubSideData(iSample,jSample,BCSideID)%area * v_thermal) + END DO; END DO + END IF ! SampleElemID.GT.0 + END DO ! iSide=1,BCdata_auxSF(currentBC)%SideNumber + END DO ! iSF=1,Species(iSpec)%nSurfacefluxBCs + END DO ! iSpec=1,nSpecies +END IF + +IF((DSMC%VibRelaxProb.EQ.2).AND.(CollisMode.GE.2)) CALL SetVarVibProb2Elems() + LBWRITE(UNIT_stdOut,'(A)') ' INITIAL PARTICLE INSERTING DONE!' END SUBROUTINE InitialParticleInserting @@ -745,14 +826,11 @@ SUBROUTINE DetermineInitialParticleNumber() !> !=================================================================================================================================== ! MODULES -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ USE MOD_Globals USE MOD_Globals_Vars ,ONLY: PI USE MOD_DSMC_Vars ,ONLY: RadialWeighting, DSMC USE MOD_Particle_Mesh_Vars ,ONLY: LocalVolume -USE MOD_Particle_Vars ,ONLY: PDM,Species,nSpecies,SpecReset,Symmetry +USE MOD_Particle_Vars ,ONLY: Species,nSpecies,SpecReset,Symmetry USE MOD_ReadInTools USE MOD_Restart_Vars ,ONLY: DoRestart ! IMPLICIT VARIABLE HANDLING @@ -831,21 +909,13 @@ SUBROUTINE DetermineInitialParticleNumber() END IF ! Sum-up the number of particles to be inserted #if USE_MPI - insertParticles = insertParticles + INT(REAL(Species(iSpec)%Init(iInit)%ParticleNumber)/REAL(PartMPI%nProcs),8) + insertParticles = insertParticles + INT(REAL(Species(iSpec)%Init(iInit)%ParticleNumber)/REAL(nProcessors),8) #else insertParticles = insertParticles + INT(Species(iSpec)%Init(iInit)%ParticleNumber,8) #endif END DO ! iInit = 1, Species(iSpec)%NumberOfInits END DO ! iSpec=1,nSpecies -IF(.NOT.RadialWeighting%DoRadialWeighting) THEN - IF (insertParticles.GT.PDM%maxParticleNumber) THEN - IPWRITE(UNIT_stdOut,*)' Maximum particle number : ',PDM%maxParticleNumber - IPWRITE(UNIT_stdOut,*)' To be inserted particles: ',INT(insertParticles,4) - CALL abort(__STAMP__,'Number of to be inserted particles per init-proc exceeds max. particle number! ') - END IF -END IF - END SUBROUTINE DetermineInitialParticleNumber diff --git a/src/particles/emission/particle_emission_tools.f90 b/src/particles/emission/particle_emission_tools.f90 index f73b56709..36a5eb133 100644 --- a/src/particles/emission/particle_emission_tools.f90 +++ b/src/particles/emission/particle_emission_tools.f90 @@ -62,10 +62,6 @@ MODULE MOD_part_emission_tools MODULE PROCEDURE QUASIREL END INTERFACE -INTERFACE SetCellLocalParticlePosition - MODULE PROCEDURE SetCellLocalParticlePosition -END INTERFACE - INTERFACE CalcNbrOfPhotons MODULE PROCEDURE CalcNbrOfPhotons END INTERFACE @@ -74,10 +70,6 @@ MODULE MOD_part_emission_tools MODULE PROCEDURE CalcIntensity_Gaussian END INTERFACE -INTERFACE CalcVelocity_FromWorkFuncSEE - MODULE PROCEDURE CalcVelocity_FromWorkFuncSEE -END INTERFACE - INTERFACE DSMC_SetInternalEnr_LauxVFD MODULE PROCEDURE DSMC_SetInternalEnr_LauxVFD END INTERFACE @@ -88,11 +80,14 @@ MODULE MOD_part_emission_tools END INTERFACE #endif /*CODE_ANALYZE*/ +INTERFACE InsideQuadrilateral + MODULE PROCEDURE InsideQuadrilateral +END INTERFACE + !=================================================================================================================================== PUBLIC :: CalcVelocity_taylorgreenvortex, CalcVelocity_gyrotroncircle PUBLIC :: IntegerDivide,SetParticleChargeAndMass,SetParticleMPF,CalcVelocity_maxwell_lpn,SamplePoissonDistri PUBLIC :: BessK,DEVI,SYNGE,QUASIREL -PUBLIC :: SetCellLocalParticlePosition PUBLIC :: SetParticlePositionPoint, SetParticlePositionEquidistLine, SetParticlePositionLine, SetParticlePositionDisk PUBLIC :: SetParticlePositionCircle, SetParticlePositionGyrotronCircle, SetParticlePositionCuboidCylinder PUBLIC :: SetParticlePositionSphere, SetParticlePositionSinDeviation, SetParticleTimeStep @@ -111,6 +106,7 @@ MODULE MOD_part_emission_tools PUBLIC :: CalcVectorAdditionCoeffs #endif /*CODE_ANALYZE*/ PUBLIC :: CountNeutralizationParticles +PUBLIC :: InsideQuadrilateral !=================================================================================================================================== CONTAINS @@ -210,8 +206,9 @@ SUBROUTINE SetParticleTimeStep(NbrOfParticle) !> the particle vector, loops over the total number of particles and the indices in the nextFreePosition array. !=================================================================================================================================== ! MODULES -USE MOD_Particle_Vars ,ONLY: PDM, PartTimeStep, PEM, PartState +USE MOD_Particle_Vars ,ONLY: PartTimeStep, PEM, PartState USE MOD_Particle_TimeStep ,ONLY: GetParticleTimeStep +USE MOD_Part_Tools ,ONLY: GetNextFreePosition !---------------------------------------------------------------------------------------------------------------------------------- ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -225,7 +222,7 @@ SUBROUTINE SetParticleTimeStep(NbrOfParticle) INTEGER :: iPart, PositionNbr !=================================================================================================================================== DO iPart=1, NbrOfParticle - PositionNbr = PDM%nextFreePosition(iPart+PDM%CurrentNextFreePosition) + PositionNbr = GetNextFreePosition(iPart) PartTimeStep(PositionNbr) = GetParticleTimeStep(PartState(1,PositionNbr), PartState(2,PositionNbr),PEM%LocalElemID(PositionNbr)) END DO @@ -238,7 +235,8 @@ SUBROUTINE SetParticleChargeAndMass(FractNbr,NbrOfParticle) !=================================================================================================================================== ! MODULES USE MOD_Globals -USE MOD_Particle_Vars, ONLY : PDM, PartSpecies +USE MOD_Particle_Vars ,ONLY: PartSpecies +USE MOD_Part_Tools ,ONLY: GetNextFreePosition !---------------------------------------------------------------------------------------------------------------------------------- ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -250,15 +248,11 @@ SUBROUTINE SetParticleChargeAndMass(FractNbr,NbrOfParticle) INTEGER,INTENT(INOUT) :: NbrOfParticle !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -INTEGER :: i,PositionNbr +INTEGER :: iPart,PositionNbr !=================================================================================================================================== -DO i=1, NbrOfParticle - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) - IF (PositionNbr .NE. 0) THEN - PartSpecies(PositionNbr) = FractNbr - ELSE - CALL abort(__STAMP__,'ERROR in SetParticlePosition:ParticleIndexNbr.EQ.0 - maximum nbr of particles reached?') - END IF +DO iPart=1, NbrOfParticle + PositionNbr = GetNextFreePosition(iPart) + PartSpecies(PositionNbr) = FractNbr END DO END SUBROUTINE SetParticleChargeAndMass @@ -270,9 +264,9 @@ SUBROUTINE SetParticleMPF(FractNbr,iInit,NbrOfParticle) !=================================================================================================================================== ! MODULES USE MOD_Globals -USE MOD_Particle_Vars ,ONLY: PDM, PartMPF, Species, PartState +USE MOD_Particle_Vars ,ONLY: PartMPF, Species, PartState USE MOD_DSMC_Vars ,ONLY: RadialWeighting -USE MOD_part_tools ,ONLY: CalcRadWeightMPF +USE MOD_part_tools ,ONLY: CalcRadWeightMPF, GetNextFreePosition !=================================================================================================================================== ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -285,25 +279,19 @@ SUBROUTINE SetParticleMPF(FractNbr,iInit,NbrOfParticle) INTEGER,INTENT(INOUT) :: NbrOfParticle !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -INTEGER :: i,PositionNbr -!=================================================================================================================================== -i = 1 -DO WHILE (i .le. NbrOfParticle) - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) - IF (PositionNbr .NE. 0) THEN - IF(RadialWeighting%DoRadialWeighting) THEN - PartMPF(PositionNbr) = CalcRadWeightMPF(PartState(2,PositionNbr),FractNbr,PositionNbr) - ELSE - IF(iInit.EQ.-1)THEN - PartMPF(PositionNbr) = Species(FractNbr)%MacroParticleFactor - ELSE - PartMPF(PositionNbr) = Species(FractNbr)%Init(iInit)%MacroParticleFactor ! Use emission-specific MPF (default is species MPF) - END IF ! iInit.EQ.-1 - END IF +INTEGER :: iPart,PositionNbr +!=================================================================================================================================== +DO iPart=1,NbrOfParticle + PositionNbr = GetNextFreePosition(iPart) + IF(RadialWeighting%DoRadialWeighting) THEN + PartMPF(PositionNbr) = CalcRadWeightMPF(PartState(2,PositionNbr),FractNbr,PositionNbr) ELSE - CALL abort(__STAMP__,'ERROR in SetParticlePosition:ParticleIndexNbr.EQ.0 - maximum nbr of particles reached?') + IF(iInit.EQ.-1)THEN + PartMPF(PositionNbr) = Species(FractNbr)%MacroParticleFactor + ELSE + PartMPF(PositionNbr) = Species(FractNbr)%Init(iInit)%MacroParticleFactor ! Use emission-specific MPF (default is species MPF) + END IF ! iInit.EQ.-1 END IF - i = i + 1 END DO END SUBROUTINE SetParticleMPF @@ -903,132 +891,6 @@ SUBROUTINE SamplePoissonDistri(RealTarget,IntSample,Flag_opt) END SUBROUTINE SamplePoissonDistri -SUBROUTINE SetCellLocalParticlePosition(chunkSize,iSpec,iInit,UseExactPartNum) -!=================================================================================================================================== -!> routine for inserting particles positions locally in every cell -!=================================================================================================================================== -! MODULES -USE MOD_Globals -USE MOD_DSMC_Vars ,ONLY: RadialWeighting -USE MOD_part_tools ,ONLY: CalcRadWeightMPF -USE MOD_Eval_xyz ,ONLY: GetPositionInRefElem -USE MOD_Mesh_Vars ,ONLY: nElems,offsetElem -USE MOD_Particle_Mesh_Vars ,ONLY: LocalVolume -USE MOD_Particle_Mesh_Vars ,ONLY: BoundsOfElem_Shared,ElemVolume_Shared,ElemMidPoint_Shared -USE MOD_Mesh_Tools ,ONLY: GetCNElemID -USE MOD_Particle_Tracking ,ONLY: ParticleInsideCheck -USE MOD_Particle_Vars ,ONLY: Species, PDM, PartState, PEM, Symmetry, UseVarTimeStep, PartTimeStep, PartMPF -USE MOD_Particle_TimeStep ,ONLY: GetParticleTimeStep -! IMPLICIT VARIABLE HANDLING -IMPLICIT NONE -!----------------------------------------------------------------------------------------------------------------------------------- -! INPUT VARIABLES -INTEGER, INTENT(IN) :: iSpec -INTEGER, INTENT(IN) :: iInit -LOGICAL, INTENT(IN) :: UseExactPartNum -!----------------------------------------------------------------------------------------------------------------------------------- -! INOUTPUT VARIABLES -INTEGER, INTENT(INOUT) :: chunkSize -!----------------------------------------------------------------------------------------------------------------------------------- -! OUTPUT VARIABLES -!----------------------------------------------------------------------------------------------------------------------------------- -! LOCAL VARIABLES -INTEGER :: iElem, ichunkSize, iGlobalElem -INTEGER :: iPart, nPart -REAL :: iRan, RandomPos(3) -REAL :: PartDens -LOGICAL :: InsideFlag -INTEGER :: CellChunkSize(1+offsetElem:nElems+offsetElem) -INTEGER :: chunkSize_tmp, ParticleIndexNbr -REAL :: adaptTimestep -INTEGER :: CNElemID -!----------------------------------------------------------------------------------------------------------------------------------- - IF (UseExactPartNum) THEN - IF(chunkSize.GE.PDM%maxParticleNumber) THEN - CALL abort(__STAMP__,'SetCellLocalParticlePosition: Maximum particle number reached! max. particles needed: ',chunksize) - END IF - CellChunkSize(:)=0 - ASSOCIATE( start => GetCNElemID(1+offsetElem),& - end => GetCNElemID(nElems+offsetElem)) - CALL IntegerDivide(chunkSize,nElems,ElemVolume_Shared(start:end),CellChunkSize(:)) - END ASSOCIATE - ELSE - PartDens = Species(iSpec)%Init(iInit)%PartDensity / Species(iSpec)%MacroParticleFactor ! numerical Partdensity is needed - IF(RadialWeighting%DoRadialWeighting) PartDens = PartDens * 2. / (RadialWeighting%PartScaleFactor) - chunkSize_tmp = INT(PartDens * LocalVolume) - IF(chunkSize_tmp.GE.PDM%maxParticleNumber) THEN - CALL abort(__STAMP__,& - 'ERROR in SetCellLocalParticlePosition: Maximum particle number during sanity check! max. particles needed: ',& - IntInfoOpt=chunkSize_tmp) - END IF - END IF - - ichunkSize = 1 - ParticleIndexNbr = 1 - DO iElem = 1, nElems - iGlobalElem = iElem + offsetElem - CNElemID = GetCNElemID(iGlobalElem) - ASSOCIATE( Bounds => BoundsOfElem_Shared(1:2,1:3,iGlobalElem) ) ! 1-2: Min, Max value; 1-3: x,y,z - IF (UseExactPartNum) THEN - nPart = CellChunkSize(iGlobalElem) - ELSE - IF(RadialWeighting%DoRadialWeighting) THEN - PartDens = Species(iSpec)%Init(iInit)%PartDensity / CalcRadWeightMPF(ElemMidPoint_Shared(2,CNElemID), iSpec) - END IF - CALL RANDOM_NUMBER(iRan) - IF(UseVarTimeStep) THEN - adaptTimestep = GetParticleTimeStep(ElemMidPoint_Shared(1,CNElemID), ElemMidPoint_Shared(2,CNElemID), iElem) - nPart = INT(PartDens / adaptTimestep * ElemVolume_Shared(CNElemID) + iRan) - ELSE - nPart = INT(PartDens * ElemVolume_Shared(CNElemID) + iRan) - END IF - END IF - DO iPart = 1, nPart - ParticleIndexNbr = PDM%nextFreePosition(iChunksize + PDM%CurrentNextFreePosition) - IF (ParticleIndexNbr .ne. 0) THEN - InsideFlag=.FALSE. - DO WHILE(.NOT.InsideFlag) - CALL RANDOM_NUMBER(RandomPos) - IF(Symmetry%Axisymmetric.AND.(.NOT.RadialWeighting%DoRadialWeighting)) THEN - ! Treatment of axisymmetry without weighting - RandomPos(1) = Bounds(1,1) + RandomPos(1)*(Bounds(2,1)-Bounds(1,1)) - RandomPos(2) = SQRT(RandomPos(2)*(Bounds(2,2)**2-Bounds(1,2)**2)+Bounds(1,2)**2) - ELSE - RandomPos = Bounds(1,:) + RandomPos*(Bounds(2,:)-Bounds(1,:)) - END IF - IF(Symmetry%Order.LE.2) RandomPos(3) = 0. - IF(Symmetry%Order.LE.1) RandomPos(2) = 0. - InsideFlag = ParticleInsideCheck(RandomPos,iPart,iGlobalElem) - END DO - PartState(1:3,ParticleIndexNbr) = RandomPos(1:3) - PDM%ParticleInside(ParticleIndexNbr) = .TRUE. - PDM%IsNewPart(ParticleIndexNbr)=.TRUE. - PDM%dtFracPush(ParticleIndexNbr) = .FALSE. - PEM%GlobalElemID(ParticleIndexNbr) = iGlobalElem - ichunkSize = ichunkSize + 1 - IF (UseVarTimeStep) THEN - PartTimeStep(ParticleIndexNbr) = & - GetParticleTimeStep(PartState(1,ParticleIndexNbr), PartState(2,ParticleIndexNbr),iElem) - END IF - IF(RadialWeighting%DoRadialWeighting) THEN - PartMPF(ParticleIndexNbr) = CalcRadWeightMPF(PartState(2,ParticleIndexNbr),iSpec,ParticleIndexNbr) - END IF - ELSE - WRITE(UNIT_stdOut,*) "" - IPWRITE(UNIT_stdOut,*) "ERROR:" - IPWRITE(UNIT_stdOut,*) " iPart :", iPart - IPWRITE(UNIT_stdOut,*) "PDM%maxParticleNumber :", PDM%maxParticleNumber - CALL abort(__STAMP__& - ,'ERROR in SetCellLocalParticlePosition: Maximum particle number reached during inserting! --> ParticleIndexNbr.EQ.0') - END IF - END DO - END ASSOCIATE - END DO - chunkSize = ichunkSize - 1 - -END SUBROUTINE SetCellLocalParticlePosition - - SUBROUTINE SetParticlePositionPoint(FractNbr,iInit,chunkSize,particle_positions) !=================================================================================================================================== ! Set particle position @@ -1307,7 +1169,7 @@ SUBROUTINE SetParticlePositionCuboidCylinder(FractNbr,iInit,chunkSize,particle_p !=================================================================================================================================== ! modules USE MOD_Globals -USE MOD_Particle_Vars ,ONLY: Species, Symmetry, PDM +USE MOD_Particle_Vars ,ONLY: Species, Symmetry USE MOD_Part_Tools ,ONLY: CalcPartSymmetryPos, CalcRadWeightMPF USE MOD_DSMC_Vars ,ONLY: RadialWeighting !---------------------------------------------------------------------------------------------------------------------------------- @@ -1372,10 +1234,6 @@ SUBROUTINE SetParticlePositionCuboidCylinder(FractNbr,iInit,chunkSize,particle_p IF(Species(FractNbr)%MacroParticleFactor/RadWeightMPF.LT.iRan) THEN i=i+1 CYCLE - ELSE IF(chunkSize2.GT.PDM%maxParticleNumber) THEN - IPWRITE(UNIT_stdOut,*)'Inserted percentage of particles',REAL(i)/REAL(chunkSize)*100 - CALL CollectiveStop(__STAMP__,& - 'Number of to be inserted particles per init-proc exceeds max. particle number! ') END IF END IF END IF @@ -1395,7 +1253,7 @@ SUBROUTINE SetParticlePositionSphere(FractNbr,iInit,chunkSize,particle_positions !=================================================================================================================================== ! modules USE MOD_Globals -USE MOD_Particle_Vars ,ONLY: Species, Symmetry, PDM +USE MOD_Particle_Vars ,ONLY: Species, Symmetry USE MOD_Part_tools ,ONLY: DICEUNITVECTOR, CalcPartSymmetryPos, CalcRadWeightMPF USE MOD_DSMC_Vars ,ONLY: RadialWeighting !---------------------------------------------------------------------------------------------------------------------------------- @@ -1434,10 +1292,6 @@ SUBROUTINE SetParticlePositionSphere(FractNbr,iInit,chunkSize,particle_positions IF(Species(FractNbr)%MacroParticleFactor/RadWeightMPF.LT.iRan) THEN i=i+1 CYCLE - ELSE IF(chunkSize2.GT.PDM%maxParticleNumber) THEN - IPWRITE(UNIT_stdOut,*)'Inserted percentage of particles',REAL(i)/REAL(chunkSize)*100 - CALL CollectiveStop(__STAMP__,& - 'Number of to be inserted particles per init-proc exceeds max. particle number! ') END IF END IF END IF @@ -1701,7 +1555,7 @@ PPURE FUNCTION CalcPhotonEnergy(lambda) END FUNCTION CalcPhotonEnergy -SUBROUTINE CalcVelocity_FromWorkFuncSEE(FractNbr, Vec3D, iInit) +SUBROUTINE CalcVelocity_FromWorkFuncSEE(W, m, t_vec, n_vec, Vec3D) !=================================================================================================================================== !> Subroutine to sample photon SEE electrons velocities from given energy distribution based on a work function. !> Perform ARM for the energy distribution and a second ARM for the emission angle (between the impacting photon and the emitting @@ -1710,12 +1564,11 @@ SUBROUTINE CalcVelocity_FromWorkFuncSEE(FractNbr, Vec3D, iInit) ! MODULES USE MOD_Globals USE MOD_Globals_Vars ,ONLY: PI, ElementaryCharge -USE MOD_Particle_Vars ,ONLY: Species IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT VARIABLES -INTEGER,INTENT(IN) :: FractNbr -INTEGER,INTENT(IN), OPTIONAL :: iInit +REAL,INTENT(IN) :: W, m ! Work function, mass +REAL,INTENT(IN) :: t_vec(3), n_vec(3) ! Tangential and normal vector !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES REAL,INTENT(OUT) :: Vec3D(3) @@ -1725,19 +1578,14 @@ SUBROUTINE CalcVelocity_FromWorkFuncSEE(FractNbr, Vec3D, iInit) REAL :: E_temp, E_max, VeloABS REAL :: Theta, Chi!, Psi_temp REAL :: PDF_temp, PDF_max -REAL, PARAMETER :: PDF_max2=4./ACOS(-1.) +REAL, PARAMETER :: PDF_max2=4./PI REAL :: VeloVec_norm(3), RotationAxi(3) LOGICAL :: ARM_SEE_PDF REAL :: Theta_temp !=================================================================================================================================== -ASSOCIATE( W => Species(FractNbr)%Init(iInit)%WorkFunctionSEE ,& - m => Species(FractNbr)%MassIC ,& - t_vec => Species(FractNbr)%Init(iInit)%NormalVector1IC ,& - n_vec => Species(FractNbr)%Init(iInit)%NormalIC ) - ! ARM for energy distribution -E_max = 25.0*W ! in eV (this yields an integral of 0.9956759, i.e., 95.57% of electrons have this or a lower energy) +E_max = 25.0*W ! in eV (this yields an integral of 0.9956759, i.e., 99.57% of electrons have this or a lower energy) PDF_max = 81.0 / (128.0 * W) ! PDF_max at E = W/3 (derivation of 6W^2E/(E+W)^4 == 0) ARM_SEE_PDF=.TRUE. DO WHILE(ARM_SEE_PDF) @@ -1780,8 +1628,6 @@ SUBROUTINE CalcVelocity_FromWorkFuncSEE(FractNbr, Vec3D, iInit) ! Calc VeloVec Vec3D = VeloVec_norm * VeloABS -END ASSOCIATE - END SUBROUTINE CalcVelocity_FromWorkFuncSEE @@ -2156,6 +2002,83 @@ PPURE LOGICAL FUNCTION InsideHexagon(pos,R,ri) RESULT(L) END ASSOCIATE END FUNCTION InsideHexagon +!=================================================================================================================================== +!> Calculate determinant of 3 points +!=================================================================================================================================== +PPURE REAL FUNCTION pointDet(P1,P2,P3) +! MODULES +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------! +! INPUT / OUTPUT VARIABLES +REAL,INTENT(IN) :: P1(2),P2(2),P3(2) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +!=================================================================================================================================== +pointDet = (P1(1)-P3(1))*(P2(2)-P3(2)) - (P2(1)-P3(1))*(P1(2)-P3(2)) +END FUNCTION pointDet + +!=================================================================================================================================== +!> Check if x,y is inside side +!=================================================================================================================================== +PPURE LOGICAL FUNCTION InsideQuadrilateral(X,NonUniqueGlobalSideID) RESULT(L) +! MODULES +USE MOD_Particle_Mesh_Vars ,ONLY: NodeCoords_Shared,SideInfo_Shared,ElemSideNodeID_Shared +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +REAL,INTENT(IN) :: X(2) +INTEGER,INTENT(IN) :: NonUniqueGlobalSideID +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +LOGICAL :: pos,neg +INTEGER :: iNode,CNElemID,locSideID +REAL :: P(1:2,1:4),d(3) +!=================================================================================================================================== +CNElemID = GetCNElemID(SideInfo_Shared(SIDE_ELEMID,NonUniqueGlobalSideID)) +locSideID = SideInfo_Shared(SIDE_LOCALID,NonUniqueGlobalSideID) + +DO iNode = 1,4 + P(1:2,iNode) = NodeCoords_Shared(1:2,ElemSideNodeID_Shared(iNode,locSideID,CNElemID)+1) +END DO + +! ! sorted +! P(1:2,1) = (/0,0/) +! P(1:2,2) = (/1,0/) +! P(1:2,3) = (/1,1/) +! P(1:2,4) = (/0,1/) +! +! ! not sorted +! P(1:2,1) = (/0,0/) +! P(1:2,2) = (/1,1/) +! P(1:2,3) = (/1,0/) +! P(1:2,4) = (/0,1/) + +d(1) = pointDet(X,P(1:2,1),P(1:2,2)) +d(2) = pointDet(X,P(1:2,2),P(1:2,3)) +d(3) = pointDet(X,P(1:2,3),P(1:2,1)) + +pos = (d(1).GT.0).OR.(d(2).GT.0).OR.(d(3).GT.0) +neg = (d(1).LT.0).OR.(d(2).LT.0).OR.(d(3).LT.0) + +L = .NOT.(pos.AND.neg) + +IF(.NOT.L)THEN + d(1) = pointDet(X,P(1:2,1),P(1:2,3)) + d(2) = pointDet(X,P(1:2,3),P(1:2,4)) + d(3) = pointDet(X,P(1:2,4),P(1:2,1)) + + pos = (d(1).GT.0).OR.(d(2).GT.0).OR.(d(3).GT.0) + neg = (d(1).LT.0).OR.(d(2).LT.0).OR.(d(3).LT.0) + + L = .NOT.(pos.AND.neg) +END IF ! .NOT.L + +END FUNCTION InsideQuadrilateral + SUBROUTINE SetParticlePositionLandmark(chunkSize,particle_positions,mode) !=================================================================================================================================== @@ -2286,7 +2209,6 @@ SUBROUTINE SetParticlePositionLiu2010SzaboNeutralization(chunkSize,particle_posi ! modules USE MOD_Globals USE MOD_Mesh_Vars ,ONLY: nElems,offsetElem -USE MOD_Particle_Tracking ,ONLY: ParticleInsideCheck USE MOD_Particle_Tracking_Vars ,ONLY: TrackingMethod USE MOD_Particle_Mesh_Vars ,ONLY: BoundsOfElem_Shared USE MOD_Particle_Vars ,ONLY: isNeutralizationElem,NeutralizationBalanceElem @@ -2323,7 +2245,7 @@ SUBROUTINE SetParticlePositionLiu2010SzaboNeutralization(chunkSize,particle_posi ! Count number of emitted particles to compare with chunkSize later on emittedParticles = emittedParticles + 1 ! Emit at random position in element (assume tri-linear element geometry, if position is outside discard the position) - ASSOCIATE( Bounds => BoundsOfElem_Shared(1:2,1:3,GlobalElemID) ) ! 1-2: Min, Max value; 1-3: x,y,z + ASSOCIATE( Bounds => BoundsOfElem_Shared(1:2,1:3,GlobalElemID) ) ! 1-2: Min, Max value; 1-3: x,y,z InsideFlag = .FALSE. DO WHILE(.NOT.InsideFlag) CALL RANDOM_NUMBER(RandomPos) diff --git a/src/particles/emission/particle_emission_vars.f90 b/src/particles/emission/particle_emission_vars.f90 index 9de0b903f..dd242beb6 100644 --- a/src/particles/emission/particle_emission_vars.f90 +++ b/src/particles/emission/particle_emission_vars.f90 @@ -47,7 +47,9 @@ MODULE MOD_Particle_Emission_Vars REAL :: CylinderHeightIC ! third measure of cylinder ! (set 0 for flat rectangle), ! negative value = opposite direction - REAL :: VeloIC ! velocity for inital Data + REAL :: MinLocation(3) ! Minimal location for cell_local + REAL :: MaxLocation(3) ! Maximal location for cell_local + REAL :: VeloIC ! Velocity magnitude [m/s] REAL :: VeloVecIC(3) ! normalized velocity vector REAL :: Amplitude ! Amplitude for sin-deviation initiation. REAL :: WaveNumber ! WaveNumber for sin-deviation initiation. @@ -129,7 +131,7 @@ MODULE MOD_Particle_Emission_Vars INTEGER :: EmissionDistributionN !< Polynomial degree for particle emission in each element INTEGER :: EmissionDistributionDim !< Spatial dimension of variable external field data: 1D, 2D or 3D LOGICAL :: EmissionDistributionAxisSym !< True if the data is axis symmetric, e.g., B(r,z) -INTEGER :: EmissionDistributionRadInd !< Index of radial r-coordinate when using 2D data and axis symmetric +INTEGER :: EmissionDistributionRadInd !< Index of radial r-coordinate when using 2D data and axis symmetric INTEGER :: EmissionDistributionAxisDir !< Direction that is used for the axial symmetric direction (1,2 or 3) INTEGER :: EmissionDistributionNum(1:3) !< Number of points in x, y and z-direction REAL :: EmissionDistributionMin(1:3) !< Minimum values in x,y,z diff --git a/src/particles/emission/particle_macroscopic_restart.f90 b/src/particles/emission/particle_macroscopic_restart.f90 index 4830fc115..6d1788d2c 100644 --- a/src/particles/emission/particle_macroscopic_restart.f90 +++ b/src/particles/emission/particle_macroscopic_restart.f90 @@ -38,12 +38,13 @@ SUBROUTINE MacroRestart_InsertParticles() USE MOD_Globals USE MOD_Globals_Vars ,ONLY: Pi USE MOD_DSMC_Vars ,ONLY: RadialWeighting, DSMC -USE MOD_part_tools ,ONLY: CalcRadWeightMPF,InitializeParticleMaxwell +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +USE MOD_part_tools ,ONLY: CalcRadWeightMPF,InitializeParticleMaxwell, IncreaseMaxParticleNumber USE MOD_Mesh_Vars ,ONLY: nElems,offsetElem USE MOD_Particle_TimeStep ,ONLY: GetParticleTimeStep USE MOD_Particle_Vars ,ONLY: Species, PDM, nSpecies, PartState, Symmetry, UseVarTimeStep USE MOD_Restart_Vars ,ONLY: MacroRestartValues -USE MOD_Particle_Mesh_Vars ,ONLY: ElemVolume_Shared,BoundsOfElem_Shared +USE MOD_Particle_Mesh_Vars ,ONLY: ElemVolume_Shared,BoundsOfElem_Shared, ElemMidPoint_Shared USE MOD_Particle_Tracking ,ONLY: ParticleInsideCheck !----------------------------------------------------------------------------------------------------------------------------------- ! IMPLICIT VARIABLE HANDLING @@ -56,8 +57,8 @@ SUBROUTINE MacroRestart_InsertParticles() ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -INTEGER :: iElem,iSpec,iPart,nPart,locnPart,iHeight,yPartitions,GlobalElemID -REAL :: iRan, RandomPos(3), PartDens, TempMPF, MaxPosTemp, MinPosTemp +INTEGER :: iElem,iSpec,iPart,nPart,locnPart,iHeight,yPartitions,CNElemID,GlobalElemID +REAL :: iRan, RandomPos(3), PartDens, MaxPosTemp, MinPosTemp REAL :: TempVol, Volume LOGICAL :: InsideFlag !=================================================================================================================================== @@ -68,6 +69,7 @@ SUBROUTINE MacroRestart_InsertParticles() DO iElem = 1, nElems GlobalElemID = iElem + offsetElem + CNElemID = GetCNElemID(GlobalElemID) ASSOCIATE( Bounds => BoundsOfElem_Shared(1:2,1:3,GlobalElemID) ) ! 1-2: Min, Max value; 1-3: x,y,z ! #################### 2D ########################################################################################################## IF (Symmetry%Axisymmetric) THEN @@ -77,18 +79,17 @@ SUBROUTINE MacroRestart_InsertParticles() IF (iSpec.EQ.DSMC%AmbiDiffElecSpec) CYCLE END IF yPartitions = 6 - PartDens = MacroRestartValues(iElem,iSpec,DSMC_NUMDENS) ! Particle weighting DO iHeight = 1, yPartitions MinPosTemp = Bounds(1,2) + (Bounds(2,2) - Bounds(1,2))/ yPartitions *(iHeight-1.) MaxPosTemp = Bounds(1,2) + (Bounds(2,2) - Bounds(1,2))/ yPartitions *iHeight TempVol = (MaxPosTemp-MinPosTemp)*(Bounds(2,1)-Bounds(1,1)) * Pi * (MaxPosTemp+MinPosTemp) - TempMPF = CalcRadWeightMPF((MaxPosTemp+MinPosTemp)*0.5,iSpec) + PartDens = MacroRestartValues(iElem,iSpec,DSMC_NUMDENS) / CalcRadWeightMPF((MaxPosTemp+MinPosTemp)*0.5,iSpec) IF(UseVarTimeStep) THEN - TempMPF = TempMPF * GetParticleTimeStep((Bounds(2,1)+Bounds(1,1))*0.5, (MaxPosTemp+MinPosTemp)*0.5, iElem) + PartDens = PartDens * GetParticleTimeStep((Bounds(2,1)+Bounds(1,1))*0.5, (MaxPosTemp+MinPosTemp)*0.5, iElem) END IF CALL RANDOM_NUMBER(iRan) - nPart = INT(PartDens / TempMPF * TempVol + iRan) + nPart = INT(PartDens * TempVol + iRan) DO iPart = 1, nPart InsideFlag=.FALSE. CALL RANDOM_NUMBER(RandomPos) @@ -97,6 +98,7 @@ SUBROUTINE MacroRestart_InsertParticles() RandomPos(3) = 0.0 InsideFlag = ParticleInsideCheck(RandomPos,iPart,GlobalElemID) IF (InsideFlag) THEN + IF (locnPart.GE.PDM%maxParticleNumber) CALL IncreaseMaxParticleNumber() PartState(1:3,locnPart) = RandomPos(1:3) CALL InitializeParticleMaxwell(locnPart,iSpec,iElem,Mode=1) locnPart = locnPart + 1 @@ -109,12 +111,13 @@ SUBROUTINE MacroRestart_InsertParticles() IF (DSMC%DoAmbipolarDiff) THEN IF (iSpec.EQ.DSMC%AmbiDiffElecSpec) CYCLE END IF + PartDens = MacroRestartValues(iElem,iSpec,DSMC_NUMDENS) / Species(iSpec)%MacroParticleFactor CALL RANDOM_NUMBER(iRan) - TempMPF = Species(iSpec)%MacroParticleFactor IF(UseVarTimeStep) THEN - TempMPF = TempMPF * GetParticleTimeStep((Bounds(2,1)+Bounds(1,1))*0.5, (Bounds(2,2)+Bounds(1,2))*0.5, iElem) + PartDens = PartDens / GetParticleTimeStep(ElemMidPoint_Shared(1,CNElemID), ElemMidPoint_Shared(2,CNElemID), iElem) END IF - nPart = INT(MacroRestartValues(iElem,iSpec,DSMC_NUMDENS) / TempMPF * ElemVolume_Shared(GlobalElemID) + iRan) + nPart = INT(PartDens * ElemVolume_Shared(CNElemID) + iRan) + CALL IncreaseMaxParticleNumber(nPart) DO iPart = 1, nPart InsideFlag=.FALSE. DO WHILE (.NOT.InsideFlag) @@ -136,23 +139,25 @@ SUBROUTINE MacroRestart_InsertParticles() IF (DSMC%DoAmbipolarDiff) THEN IF (iSpec.EQ.DSMC%AmbiDiffElecSpec) CYCLE END IF + PartDens = MacroRestartValues(iElem,iSpec,DSMC_NUMDENS) / Species(iSpec)%MacroParticleFactor CALL RANDOM_NUMBER(iRan) - TempMPF = Species(iSpec)%MacroParticleFactor IF(UseVarTimeStep) THEN - TempMPF = TempMPF * GetParticleTimeStep((Bounds(2,1)+Bounds(1,1))*0.5, (Bounds(2,2)+Bounds(1,2))*0.5, iElem) + PartDens = PartDens / GetParticleTimeStep(ElemMidPoint_Shared(1,CNElemID), ElemMidPoint_Shared(2,CNElemID), iElem) END IF - nPart = INT(MacroRestartValues(iElem,iSpec,DSMC_NUMDENS) / TempMPF * Volume + iRan) + nPart = INT(PartDens * ElemVolume_Shared(CNElemID) + iRan) + CALL IncreaseMaxParticleNumber(nPart) + DO iPart = 1, nPart InsideFlag=.FALSE. - CALL RANDOM_NUMBER(RandomPos(1:2)) - RandomPos(1:2) = Bounds(1,1:2) + RandomPos(1:2)*(Bounds(2,1:2)-Bounds(1,1:2)) - RandomPos(3) = 0.0 - InsideFlag = ParticleInsideCheck(RandomPos,iPart,GlobalElemID) - IF (InsideFlag) THEN - PartState(1:3,locnPart) = RandomPos(1:3) - CALL InitializeParticleMaxwell(locnPart,iSpec,iElem,Mode=1) - locnPart = locnPart + 1 - END IF + DO WHILE(.NOT.InsideFlag) + CALL RANDOM_NUMBER(RandomPos(1:2)) + RandomPos(1:2) = Bounds(1,1:2) + RandomPos(1:2)*(Bounds(2,1:2)-Bounds(1,1:2)) + RandomPos(3) = 0.0 + InsideFlag = ParticleInsideCheck(RandomPos,iPart,GlobalElemID) + END DO + PartState(1:3,locnPart) = RandomPos(1:3) + CALL InitializeParticleMaxwell(locnPart,iSpec,iElem,Mode=1) + locnPart = locnPart + 1 END DO ! nPart END DO ! nSpecies ELSE IF(Symmetry%Order.EQ.1) THEN @@ -161,24 +166,25 @@ SUBROUTINE MacroRestart_InsertParticles() IF (DSMC%DoAmbipolarDiff) THEN IF (iSpec.EQ.DSMC%AmbiDiffElecSpec) CYCLE END IF + PartDens = MacroRestartValues(iElem,iSpec,DSMC_NUMDENS) / Species(iSpec)%MacroParticleFactor CALL RANDOM_NUMBER(iRan) - TempMPF = Species(iSpec)%MacroParticleFactor IF(UseVarTimeStep) THEN - TempMPF = TempMPF * GetParticleTimeStep((Bounds(2,1)+Bounds(1,1))*0.5, (Bounds(2,2)+Bounds(1,2))*0.5, iElem) + PartDens = PartDens / GetParticleTimeStep(ElemMidPoint_Shared(1,CNElemID), ElemMidPoint_Shared(2,CNElemID), iElem) END IF - nPart = INT(MacroRestartValues(iElem,iSpec,DSMC_NUMDENS) / TempMPF * Volume + iRan) + nPart = INT(PartDens * ElemVolume_Shared(CNElemID) + iRan) + CALL IncreaseMaxParticleNumber(nPart) DO iPart = 1, nPart InsideFlag=.FALSE. - CALL RANDOM_NUMBER(RandomPos(1)) - RandomPos(1:2) = Bounds(1,1) + RandomPos(1)*(Bounds(2,1)-Bounds(1,1)) - RandomPos(2) = 0.0 - RandomPos(3) = 0.0 - InsideFlag = ParticleInsideCheck(RandomPos,iPart,GlobalElemID) - IF (InsideFlag) THEN - PartState(1:3,locnPart) = RandomPos(1:3) - CALL InitializeParticleMaxwell(locnPart,iSpec,iElem,Mode=1) - locnPart = locnPart + 1 - END IF + DO WHILE(.NOT.InsideFlag) + CALL RANDOM_NUMBER(RandomPos(1)) + RandomPos(1:2) = Bounds(1,1) + RandomPos(1)*(Bounds(2,1)-Bounds(1,1)) + RandomPos(2) = 0.0 + RandomPos(3) = 0.0 + InsideFlag = ParticleInsideCheck(RandomPos,iPart,GlobalElemID) + END DO + PartState(1:3,locnPart) = RandomPos(1:3) + CALL InitializeParticleMaxwell(locnPart,iSpec,iElem,Mode=1) + locnPart = locnPart + 1 END DO ! nPart END DO ! nSpecies ELSE @@ -188,31 +194,39 @@ SUBROUTINE MacroRestart_InsertParticles() IF (DSMC%DoAmbipolarDiff) THEN IF (iSpec.EQ.DSMC%AmbiDiffElecSpec) CYCLE END IF + PartDens = MacroRestartValues(iElem,iSpec,DSMC_NUMDENS) / Species(iSpec)%MacroParticleFactor CALL RANDOM_NUMBER(iRan) - TempMPF = Species(iSpec)%MacroParticleFactor IF(UseVarTimeStep) THEN - TempMPF = TempMPF * GetParticleTimeStep(iElem=iElem) + PartDens = PartDens / GetParticleTimeStep(ElemMidPoint_Shared(1,CNElemID), ElemMidPoint_Shared(2,CNElemID), iElem) END IF - nPart = INT(MacroRestartValues(iElem,iSpec,DSMC_NUMDENS) / TempMPF * Volume + iRan) + nPart = INT(PartDens * ElemVolume_Shared(CNElemID) + iRan) + CALL IncreaseMaxParticleNumber(nPart) DO iPart = 1, nPart InsideFlag=.FALSE. - CALL RANDOM_NUMBER(RandomPos) - RandomPos(1:3) = Bounds(1,1:3) + RandomPos(1:3)*(Bounds(2,1:3)-Bounds(1,1:3)) - InsideFlag = ParticleInsideCheck(RandomPos,iPart,GlobalElemID) - IF (InsideFlag) THEN - PartState(1:3,locnPart) = RandomPos(1:3) - CALL InitializeParticleMaxwell(locnPart,iSpec,iElem,Mode=1) - locnPart = locnPart + 1 - END IF + DO WHILE(.NOT.InsideFlag) + CALL RANDOM_NUMBER(RandomPos) + RandomPos(1:3) = Bounds(1,1:3) + RandomPos(1:3)*(Bounds(2,1:3)-Bounds(1,1:3)) + InsideFlag = ParticleInsideCheck(RandomPos,iPart,GlobalElemID) + END DO + PartState(1:3,locnPart) = RandomPos(1:3) + CALL InitializeParticleMaxwell(locnPart,iSpec,iElem,Mode=1) + locnPart = locnPart + 1 END DO ! nPart END DO ! nSpecies END IF ! 1D/2D/Axisymmetric/3D END ASSOCIATE END DO ! nElems -IF(locnPart.GE.PDM%maxParticleNumber) CALL abort(__STAMP__,'ERROR in MacroRestart: Increase maxParticleNumber!', locnPart) - PDM%ParticleVecLength = PDM%ParticleVecLength + locnPart +#ifdef CODE_ANALYZE +IF(PDM%ParticleVecLength.GT.PDM%maxParticleNumber) CALL Abort(__STAMP__,'PDM%ParticleVeclength exceeds PDM%maxParticleNumber, Difference:',IntInfoOpt=PDM%ParticleVeclength-PDM%maxParticleNumber) +DO iPart=PDM%ParticleVecLength+1,PDM%maxParticleNumber + IF (PDM%ParticleInside(iPart)) THEN + IPWRITE(*,*) iPart,PDM%ParticleVecLength,PDM%maxParticleNumber + CALL Abort(__STAMP__,'Particle outside PDM%ParticleVeclength',IntInfoOpt=iPart) + END IF +END DO +#endif END SUBROUTINE MacroRestart_InsertParticles diff --git a/src/particles/emission/particle_photoionization.f90 b/src/particles/emission/particle_photoionization.f90 new file mode 100644 index 000000000..e7b8e4e47 --- /dev/null +++ b/src/particles/emission/particle_photoionization.f90 @@ -0,0 +1,567 @@ +!================================================================================================================================== +! Copyright (c) 2023 boltzplatz - numerical plasma dynamics GmbH +! +! This file is part of PICLas (piclas.boltzplatz.eu/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_Particle_Photoionization +!=================================================================================================================================== +!> Module for particle insertion through photo-ionization +!=================================================================================================================================== +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! Private Part --------------------------------------------------------------------------------------------------------------------- +! Public Part ---------------------------------------------------------------------------------------------------------------------- +PUBLIC :: PhotoIonization_RayTracing_SEE, PhotoIonization_RayTracing_Volume +!=================================================================================================================================== +CONTAINS + +SUBROUTINE PhotoIonization_RayTracing_SEE() +!=================================================================================================================================== +!> Routine calculates the number of secondary electrons to be emitted and inserts them on the surface, utilizing the cell-local +!> photon energy from the raytracing +!=================================================================================================================================== +! MODULES ! +!----------------------------------------------------------------------------------------------------------------------------------! +USE MOD_Globals +USE MOD_Globals_Vars ,ONLY: PI +USE MOD_Timedisc_Vars ,ONLY: dt,time +USE MOD_Particle_Boundary_Vars ,ONLY: Partbound,DoBoundaryParticleOutputRay +USE MOD_Particle_Vars ,ONLY: Species, PartState, usevMPF +USE MOD_RayTracing_Vars ,ONLY: Ray,UseRayTracing,RayElemEmission +USE MOD_part_emission_tools ,ONLY: CalcPhotonEnergy +USE MOD_Particle_Mesh_Vars ,ONLY: SideInfo_Shared,UseBezierControlPoints +USE MOD_Particle_Surfaces_Vars ,ONLY: BezierControlPoints3D, BezierSampleXi +USE MOD_Particle_Surfaces ,ONLY: EvaluateBezierPolynomialAndGradient, CalcNormAndTangBezier +USE MOD_Mesh_Vars ,ONLY: NGeo,nBCSides,offsetElem,SideToElem +USE MOD_part_emission_tools ,ONLY: CalcVelocity_FromWorkFuncSEE +USE MOD_Particle_Boundary_Tools ,ONLY: StoreBoundaryParticleProperties +USE MOD_part_operations ,ONLY: CreateParticle +USE MOD_Particle_Mesh_Tools ,ONLY: GetGlobalNonUniqueSideID +USE MOD_Particle_Boundary_Vars ,ONLY: GlobalSide2SurfSide +#ifdef LSERK +USE MOD_Timedisc_Vars ,ONLY: iStage, RK_c, nRKStages +#endif +#if USE_MPI +!USE MOD_Particle_Boundary_Vars ,ONLY: nComputeNodeSurfTotalSides +!USE MOD_MPI_Shared_Vars ,ONLY: nComputeNodeProcessors,myComputeNodeRank +#else +USE MOD_Particle_Boundary_Vars ,ONLY: nGlobalSurfSides +#endif /*USE_MPI*/ +!USE MOD_Photon_TrackingVars ,ONLY: PhotonSampWall +USE MOD_Photon_TrackingVars ,ONLY: PhotonSampWall_loc,PhotonSurfSideArea +#if USE_HDG +USE MOD_HDG_Vars ,ONLY: UseFPC,FPC,UseEPC,EPC +USE MOD_Mesh_Vars ,ONLY: BoundaryType +#endif /*USE_HDG*/ +USE MOD_SurfaceModel_Analyze_Vars ,ONLY: SEE,CalcElectronSEE +USE MOD_Particle_Mesh_Vars ,ONLY: ElemBaryNGeo +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +!----------------------------------------------------------------------------------------------------------------------------------! +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------! +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: t_1, t_2, E_Intensity,vec(3) +INTEGER :: NbrOfRepetitions, SideID, iSample, GlobElemID, PartID, BCSideID, iLocSide, locElemID, iSurfSide, CNElemID +INTEGER :: p, q, BCID, SpecID, iPart, NbrOfSEE, iSEEBC +REAL :: RealNbrOfSEE, TimeScalingFactor, MPF +REAL :: Particle_pos(1:3), xi(2) +REAL :: RandVal, RandVal2(2), xiab(1:2,1:2), nVec(3), tang1(3), tang2(3), Velo3D(3) +#if USE_HDG +INTEGER :: iBC,iUniqueFPCBC,iUniqueEPCBC,BCState +#endif /*USE_HDG*/ +!=================================================================================================================================== +! Check if ray tracing based SEE is active +! 1) Boundary from which rays are emitted +IF(.NOT.UseRayTracing) RETURN +! 2) SEE yield for any BC greater than zero +IF(.NOT.ANY(PartBound%PhotonSEEYield(:).GT.0.)) RETURN + +! TODO: Copied here from InitParticleMesh, which is only build if not TriaSurfaceFlux +IF(UseBezierControlPoints)THEN + IF(.NOT.ALLOCATED(BezierSampleXi)) ALLOCATE(BezierSampleXi(0:Ray%nSurfSample)) + DO iSample=0,Ray%nSurfSample + BezierSampleXi(iSample)=-1.+2.0/Ray%nSurfSample*iSample + END DO +END IF + +! Surf sides are shared, array calculation can be distributed +!#if USE_MPI +!firstSide = INT(REAL( myComputeNodeRank )*REAL(nComputeNodeSurfTotalSides)/REAL(nComputeNodeProcessors))+1 +!lastSide = INT(REAL((myComputeNodeRank+1))*REAL(nComputeNodeSurfTotalSides)/REAL(nComputeNodeProcessors)) +!#else +!firstSide = 1 +!lastSide = nGlobalSurfSides +!#endif /*USE_MPI*/ + +ASSOCIATE( tau => Ray%PulseDuration ,& + tShift => Ray%tShift ,& + lambda => Ray%WaveLength ,& + Period => Ray%Period) +! Temporal bound of integration +#ifdef LSERK +IF (iStage.EQ.1) THEN +t_1 = Time +t_2 = Time + RK_c(2) * dt +ELSE + IF (iStage.NE.nRKStages) THEN + t_1 = Time + RK_c(iStage) * dt + t_2 = Time + RK_c(iStage+1) * dt + ELSE + t_1 = Time + RK_c(iStage) * dt + t_2 = Time + dt + END IF +END IF +#else +t_1 = Time +t_2 = Time + dt +#endif + +! Calculate the current pulse +NbrOfRepetitions = INT(Time/Period) + +! Add arbitrary time shift (-4 sigma_t) so that I_max is not at t=0s +! Note that sigma_t = tau / sqrt(2) +t_1 = t_1 - tShift - NbrOfRepetitions * Period +t_2 = t_2 - tShift - NbrOfRepetitions * Period + +! check if t_2 is outside of the pulse +IF(t_2.GT.2.0*tShift) t_2 = 2.0*tShift + +TimeScalingFactor = 0.5 * SQRT(PI) * tau * (ERF(t_2/tau)-ERF(t_1/tau)) + +DO BCSideID=1,nBCSides + locElemID = SideToElem(S2E_ELEM_ID,BCSideID) + ! Skip elements without ionization + IF(.NOT.RayElemEmission(1,locElemID)) CYCLE + iLocSide = SideToElem(S2E_LOC_SIDE_ID,BCSideID) + SideID = GetGlobalNonUniqueSideID(offsetElem+locElemID,iLocSide) + iSurfSide = GlobalSide2SurfSide(SURF_SIDEID,SideID) + !SideID = SurfSide2GlobalSide(SURF_SIDEID,iSurfSide) + BCID = PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID)) + ! Skip non-reflective BC sides + IF(PartBound%TargetBoundCond(BCID).NE.PartBound%ReflectiveBC) CYCLE + ! Skip BC sides with zero yield + IF(PartBound%PhotonSEEYield(BCID).LE.0.) CYCLE + ! Determine which species is to be inserted + SpecID = PartBound%PhotonSEEElectronSpecies(BCID) + ! Sanity check + IF(SpecID.EQ.0)THEN + IPWRITE(UNIT_StdOut,*) "BCID =", BCID + IPWRITE(UNIT_StdOut,*) "PartBound%PhotonSEEElectronSpecies(BCID) =", PartBound%PhotonSEEElectronSpecies(BCID) + CALL abort(__STAMP__,'Electron species index cannot be zero!') + END IF ! SpecID.eq.0 + ! Determine which element the particles are going to be inserted + GlobElemID = SideInfo_Shared(SIDE_ELEMID ,SideID) + ! Determine the weighting factor of the electron species + IF(usevMPF)THEN + MPF = PartBound%PhotonSEEMacroParticleFactor(BCID) ! Use SEE-specific MPF + ELSE + MPF = Species(SpecID)%MacroParticleFactor ! Use species MPF + END IF ! usevMPF + ! Loop over the subsides + DO p = 1, Ray%nSurfSample + DO q = 1, Ray%nSurfSample + ! Calculate the number of SEEs per subside + !E_Intensity = PhotonSampWall(2,p,q,iSurfSide) * TimeScalingFactor + E_Intensity = PhotonSampWall_loc(p,q,BCSideID) * PhotonSurfSideArea(p,q,iSurfSide) * TimeScalingFactor + RealNbrOfSEE = E_Intensity / CalcPhotonEnergy(lambda) * PartBound%PhotonSEEYield(BCID) / MPF + CALL RANDOM_NUMBER(RandVal) + NbrOfSEE = INT(RealNbrOfSEE+RandVal) + IF(NbrOfSEE.GT.0)THEN + ! Check if photon SEE electric current is to be measured + IF(CalcElectronSEE)THEN + ! Note that the negative value of the charge -q is used below + iSEEBC = SEE%BCIDToSEEBCID(BCID) + SEE%RealElectronOut(iSEEBC) = SEE%RealElectronOut(iSEEBC) - MPF*NbrOfSEE*Species(SpecID)%ChargeIC + END IF ! (NbrOfSEE.GT.0).AND.(CalcElectronSEE) + ! Calculate the normal & tangential vectors + IF(UseBezierControlPoints)THEN + ! Use Bezier polynomial + xi(1)=(BezierSampleXi(p-1)+BezierSampleXi(p))/2. ! (a+b)/2 + xi(2)=(BezierSampleXi(q-1)+BezierSampleXi(q))/2. ! (a+b)/2 + xiab(1,1:2)=(/BezierSampleXi(p-1),BezierSampleXi(p)/) + xiab(2,1:2)=(/BezierSampleXi(q-1),BezierSampleXi(q)/) + CALL CalcNormAndTangBezier(nVec,tang1,tang2,xi(1),xi(2),SideID) + ELSE + ! Sanity check + CALL abort(__STAMP__,'Photoionization with ray tracing requires BezierControlPoints3D') + END IF ! UseBezierControlPoints + ! Normal vector provided by the routine points outside of the domain + nVec = -nVec + ! Loop over number of particles to be inserted + DO iPart = 1, NbrOfSEE + ! Determine particle position within the sub-side + CALL RANDOM_NUMBER(RandVal2) + IF(UseBezierControlPoints)THEN + ! Use Bezier polynomial + xi=(xiab(:,2)-xiab(:,1))*RandVal2+xiab(:,1) + CALL EvaluateBezierPolynomialAndGradient(xi,NGeo,3,BezierControlPoints3D(1:3,0:NGeo,0:NGeo,SideID),Point=Particle_pos(1:3)) + ELSE + ! Sanity check + CALL abort(__STAMP__,'Photoionization with ray tracing requires BezierControlPoints3D') + END IF ! UseBezierControlPoints + ! Determine particle velocity + CALL CalcVelocity_FromWorkFuncSEE(PartBound%PhotonSEEWorkFunction(BCID), Species(SpecID)%MassIC, tang1, nVec, Velo3D) + ! Move particle slightly into the domain away from the surface because TriaTracking loses the particle during restart + ! as the InsideQuad3D test returns "not inside" for these particles and they are deleted + CNElemID = GetCNElemID(GlobElemID) + vec(1:3) = ElemBaryNGeo(1:3,CNElemID) - Particle_pos(1:3) + Particle_pos(1:3) = Particle_pos(1:3) + 1e-7 * vec(1:3) + ! Create new particle + CALL CreateParticle(SpecID,Particle_pos(1:3),GlobElemID,Velo3D(1:3),0.,0.,0.,NewPartID=PartID,NewMPF=MPF) + ! 1. Store the particle information in PartStateBoundary.h5 + IF(DoBoundaryParticleOutputRay) CALL StoreBoundaryParticleProperties(PartID,SpecID,PartState(1:3,PartID),& + UNITVECTOR(PartState(4:6,PartID)),nVec,iPartBound=BCID,mode=2,MPF_optIN=MPF) +#if USE_HDG + ! 2. Check if floating boundary conditions (FPC) are used and consider electron holes + IF(UseFPC)THEN + iBC = PartBound%MapToFieldBC(BCID) + IF(iBC.LE.0) CALL abort(__STAMP__,'iBC = PartBound%MapToFieldBC(PartBCIndex) must be >0',IntInfoOpt=iBC) + IF(BoundaryType(iBC,BC_TYPE).EQ.20)THEN ! BCType = BoundaryType(iBC,BC_TYPE) + BCState = BoundaryType(iBC,BC_STATE) ! State is iFPC + iUniqueFPCBC = FPC%Group(BCState,2) + FPC%ChargeProc(iUniqueFPCBC) = FPC%ChargeProc(iUniqueFPCBC) - Species(SpecID)%ChargeIC * MPF ! Use negative charge! + END IF ! BCType.EQ.20 + END IF ! UseFPC + ! 3. Check if electric potential condition (EPC) are used and consider electron holes + IF(UseEPC)THEN + iBC = PartBound%MapToFieldBC(BCID) + IF(iBC.LE.0) CALL abort(__STAMP__,'iBC = PartBound%MapToFieldBC(PartBCIndex) must be >0',IntInfoOpt=iBC) + IF(BoundaryType(iBC,BC_TYPE).EQ.8)THEN ! BCType = BoundaryType(iBC,BC_TYPE) + BCState = BoundaryType(iBC,BC_STATE) ! State is iEPC + iUniqueEPCBC = EPC%Group(BCState,2) + EPC%ChargeProc(iUniqueEPCBC) = EPC%ChargeProc(iUniqueEPCBC) - Species(SpecID)%ChargeIC * MPF ! Use negative charge! + END IF ! BCType.EQ.8 + END IF ! UseEPC +#endif /*USE_HDG*/ + END DO ! iPart = 1, NbrOfSEE + END IF ! NbrOfSEE.GT.0 + END DO ! q = 1, Ray%nSurfSample + END DO ! p = 1, Ray%nSurfSample +END DO + +END ASSOCIATE + +END SUBROUTINE PhotoIonization_RayTracing_SEE + + +SUBROUTINE PhotoIonization_RayTracing_Volume() +!=================================================================================================================================== +!> Routine calculates the number of photo-ionization reactions, utilizing the cell-local photon energy from the raytracing +!=================================================================================================================================== +! MODULES ! +!----------------------------------------------------------------------------------------------------------------------------------! +USE MOD_Globals +! Variables +USE MOD_Globals_Vars ,ONLY: PI, c +USE MOD_Timedisc_Vars ,ONLY: dt,time +USE MOD_Mesh_Vars ,ONLY: nElems, offsetElem +USE MOD_Mesh_Vars ,ONLY: NGeo,wBaryCL_NGeo,XiCL_NGeo,XCL_NGeo +USE MOD_RayTracing_Vars ,ONLY: UseRayTracing, Ray,RayElemEmission +USE MOD_RayTracing_Vars ,ONLY: U_N_Ray_loc,N_DG_Ray_loc,N_Inter_Ray +USE MOD_RayTracing_Vars ,ONLY: RaySecondaryVectorX,RaySecondaryVectorY,RaySecondaryVectorZ +USE MOD_Particle_Vars ,ONLY: Species, PartState, usevMPF, PartMPF, PDM, PEM, PartSpecies +USE MOD_DSMC_Vars ,ONLY: ChemReac, DSMC, SpecDSMC, BGGas, Coll_pData, CollisMode, PartStateIntEn +USE MOD_DSMC_Vars ,ONLY: newAmbiParts, iPartIndx_NodeNewAmbi +! Functions/Subroutines +USE MOD_Eval_xyz ,ONLY: TensorProductInterpolation +USE MOD_part_emission_tools ,ONLY: CalcPhotonEnergy +USE MOD_DSMC_ChemReact ,ONLY: PhotoIonization_InsertProducts +USE MOD_part_emission_tools ,ONLY: CalcVelocity_maxwell_lpn, DSMC_SetInternalEnr_LauxVFD +USE MOD_DSMC_PolyAtomicModel ,ONLY: DSMC_SetInternalEnr_Poly +USE MOD_part_tools ,ONLY: CalcVelocity_maxwell_particle +#if defined(LSERK) +USE MOD_TimeDisc_Vars ,ONLY: iStage,nRKStages,RK_c +#endif /*defined(LSERK)*/ +USE MOD_Particle_Boundary_Tools ,ONLY: StoreBoundaryParticleProperties +USE MOD_Particle_Boundary_Vars ,ONLY: DoBoundaryParticleOutputRay +USE MOD_Part_Tools ,ONLY: GetNextFreePosition +!----------------------------------------------------------------------------------------------------------------------------------! +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------! +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: iElem,k,l,m,iReac,iPair,iGlobalElem,iVar +INTEGER :: SpecID,nPair,NRayLoc,BGGSpecID +INTEGER :: NbrOfRepetitions +INTEGER :: PartID,newPartID +REAL :: t_1, t_2, E_Intensity, TimeScalingFactor +REAL :: density, NbrOfPhotons, NbrOfReactions +REAL :: RandNum,RandVal(3),Xi(3) +REAL :: RandomPos(1:3),MPF +REAL :: RayDirection(1:3),RayBaseVector1IC(1:3),RayBaseVector2IC(1:3) +!=================================================================================================================================== + +IF(.NOT.UseRayTracing) RETURN + +! Photo-ionization is currently only supported with CollisMode = 3 +IF(CollisMode.NE.3) RETURN + +IF(.NOT.ChemReac%AnyPhIonReaction) RETURN + +! Determine the time-dependent ray intensity +ASSOCIATE(tau => Ray%PulseDuration ,& + tShift => Ray%tShift ,& + lambda => Ray%WaveLength ,& + Period => Ray%Period) + +#ifdef LSERK +IF (iStage.EQ.1) THEN +t_1 = Time +t_2 = Time + RK_c(2) * dt +ELSE + IF (iStage.NE.nRKStages) THEN + t_1 = Time + RK_c(iStage) * dt + t_2 = Time + RK_c(iStage+1) * dt + ELSE + t_1 = Time + RK_c(iStage) * dt + t_2 = Time + dt + END IF +END IF +#else +t_1 = Time +t_2 = Time + dt +#endif + +! Calculate the current pulse +NbrOfRepetitions = INT(Time/Period) + +! Add arbitrary time shift (-4 sigma_t) so that I_max is not at t=0s +! Note that sigma_t = tau / sqrt(2) +t_1 = t_1 - tShift - NbrOfRepetitions * Period +t_2 = t_2 - tShift - NbrOfRepetitions * Period + +! check if t_2 is outside of the pulse +IF(t_2.GT.2.0*tShift) t_2 = 2.0*tShift + +TimeScalingFactor = 0.5 * SQRT(PI) * tau * (ERF(t_2/tau)-ERF(t_1/tau)) + +! Loop over the first and secondary rays +DO iVar = 1, 2 + ! Set the direction for the first ray direction before the element loop since it does not change + IF(iVar.EQ.1) THEN + RayDirection(1:3) = Ray%Direction(1:3) + RayBaseVector1IC(1:3) = Ray%BaseVector1IC(1:3) + RayBaseVector2IC(1:3) = Ray%BaseVector2IC(1:3) + END IF + ! Loop over all elements + DO iElem=1, nElems + ! Skip elements without ionization + IF(.NOT.RayElemEmission(iVar,iElem)) CYCLE + iGlobalElem = iElem+offSetElem + ! Set the ray-direction in case of secondary rays + IF(iVar.EQ.2) THEN + ! Generate two base vectors perpendicular to the ray direction + RayDirection(1:3) = (/RaySecondaryVectorX(iElem),RaySecondaryVectorY(iElem),RaySecondaryVectorZ(iElem)/) + ! Check whether the direction is zero + IF(.NOT.ALL(RayDirection(1:3).EQ.0.)) THEN + CALL OrthoNormVec(RayDirection(1:3),RayBaseVector1IC(1:3),RayBaseVector2IC(1:3)) + ELSE + CYCLE + END IF + END IF + ! Set the element local order and loop over all sub-elements + NRayLoc = N_DG_Ray_loc(iElem) + DO m=0,NRayLoc + DO l=0,NRayLoc + DO k=0,NRayLoc + E_Intensity = U_N_Ray_loc(iElem)%U(iVar,k,l,m) * TimeScalingFactor + ! Number of photons (TODO: spectrum) + NbrOfPhotons = E_Intensity / (CalcPhotonEnergy(lambda) * c * dt) + DO iReac = 1, ChemReac%NumOfReact + SpecID = ChemReac%Reactants(iReac,1) + ! TODO: Background gas density distribution + BGGSpecID = BGGas%MapSpecToBGSpec(SpecID) + density = BGGas%NumberDensity(BGGSpecID) + ! Determine the number of particles to insert + ! Collision number: Z = n_gas * n_ph * sigma_reac * v (in the case of photons its speed of light) + ! Number of reactions: N = Z * dt * V (number of photons cancels out the volume) + ! Number of reactions: N = n_gas * N_ph * sigma_reac * v * dt + NbrOfReactions = density * NbrOfPhotons * ChemReac%CrossSection(iReac) * c * dt / Species(SpecID)%MacroParticleFactor + CALL RANDOM_NUMBER(RandNum) + nPair = INT(NbrOfReactions+RandNum) + ALLOCATE(Coll_pData(nPair)) + Coll_pData%Ec = 0. + ! Loop over all newly created particles + DO iPair = 1, nPair + ! Get a random position in the subelement + CALL RANDOM_NUMBER(RandVal) + Xi(1) = -1.0 + SUM(N_Inter_Ray(NRayLoc)%wGP(0:k-1)) + N_Inter_Ray(NRayLoc)%wGP(k) * RandVal(1) + Xi(2) = -1.0 + SUM(N_Inter_Ray(NRayLoc)%wGP(0:l-1)) + N_Inter_Ray(NRayLoc)%wGP(l) * RandVal(2) + Xi(3) = -1.0 + SUM(N_Inter_Ray(NRayLoc)%wGP(0:m-1)) + N_Inter_Ray(NRayLoc)%wGP(m) * RandVal(3) + IF(ANY(Xi.GT.1.0).OR.ANY(Xi.LT.-1.0))THEN + IPWRITE(UNIT_StdOut,*) "Xi =", Xi + CALL abort(__STAMP__,'xi out of range') + END IF ! ANY(Xi.GT.1.0).OR.ANY(Xi.LT.-1.0) + ! Get the physical coordinates that correspond to the reference coordinates + CALL TensorProductInterpolation(Xi(1:3),3,NGeo,XiCL_NGeo,wBaryCL_NGeo,XCL_NGeo(1:3,0:NGeo,0:NGeo,0:NGeo,iElem),RandomPos(1:3)) + ! Create new particle from the background gas + PartID = GetNextFreePosition() + IF(PartID.GT.PDM%MaxParticleNumber)THEN + CALL abort(__STAMP__,'Raytrace Photoionization: PartID.GT.PDM%MaxParticleNumber. '//& + 'Increase Part-maxParticleNumber or use more processors. PartID=',IntInfoOpt=PartID) + END IF + IF(PartID.EQ.0) CALL Abort(__STAMP__,'ERROR in PhotoIonization: MaxParticleNumber should be increased!') + ! Set the position + PartState(1:3,PartID) = RandomPos(1:3) + ! Set the species + PartSpecies(PartID) = SpecID + ! Set the velocity (required for the collision energy, although relatively small compared to the photon energy) + IF(BGGas%UseDistribution) THEN + PartState(4:6,PartID) = CalcVelocity_maxwell_particle(SpecID,BGGas%Distribution(BGGSpecID,4:6,iElem)) & + + BGGas%Distribution(BGGSpecID,1:3,iElem) + ELSE + CALL CalcVelocity_maxwell_lpn(FractNbr=SpecID, Vec3D=PartState(4:6,PartID), iInit=1) + END IF + ! Ambipolar diffusion + IF (DSMC%DoAmbipolarDiff) THEN + newAmbiParts = newAmbiParts + 1 + iPartIndx_NodeNewAmbi(newAmbiParts) = PartID + END IF + ! Set the internal energies + IF(CollisMode.GT.1) THEN + IF(SpecDSMC(SpecID)%PolyatomicMol) THEN + CALL DSMC_SetInternalEnr_Poly(SpecID,1,PartID,1) + ELSE + CALL DSMC_SetInternalEnr_LauxVFD(SpecID,1,PartID,1) + END IF + END IF + ! Particle flags + PDM%ParticleInside(PartID) = .TRUE. + PDM%IsNewPart(PartID) = .TRUE. + PDM%dtFracPush(PartID) = .FALSE. + PEM%GlobalElemID(PartID) = iGlobalElem + PEM%LastGlobalElemID(PartID) = iGlobalElem + ! Create second particle (only the index and the flags/elements needs to be set) + newPartID = GetNextFreePosition() + IF(newPartID.GT.PDM%MaxParticleNumber)THEN + CALL abort(__STAMP__,'Raytrace Photoionization: newPartID.GT.PDM%MaxParticleNumber. '//& + 'Increase Part-maxParticleNumber or use more processors. newPartID=',IntInfoOpt=newPartID) + END IF + IF (newPartID.EQ.0) THEN + CALL Abort(__STAMP__,'ERROR in PhotoIonization: MaxParticleNumber should be increased!') + END IF + IF (DSMC%DoAmbipolarDiff) THEN + newAmbiParts = newAmbiParts + 1 + iPartIndx_NodeNewAmbi(newAmbiParts) = newPartID + END IF + ! Set the position + PartState(1:3,newPartID) = RandomPos(1:3) + ! Particle flags + PDM%ParticleInside(newPartID) = .TRUE. + PDM%IsNewPart(newPartID) = .TRUE. + PDM%dtFracPush(newPartID) = .FALSE. + PEM%GlobalElemID(newPartID) = iGlobalElem + PEM%LastGlobalElemID(newPartID) = iGlobalElem + ! Pairing (first particle is the background gas species) + Coll_pData(iPair)%iPart_p1 = PartID + Coll_pData(iPair)%iPart_p2 = newPartID + ! Relative velocity is not required as the relative translational energy will not be considered + Coll_pData(iPair)%CRela2 = 0. + ! Weighting factor: use the weighting factor of the emission init + MPF = Species(SpecID)%MacroParticleFactor + IF(usevMPF) THEN + PartMPF(PartID) = MPF + PartMPF(newPartID) = MPF + END IF + ! Store the ion particle information in PartStateBoundary.h5 + IF(DoBoundaryParticleOutputRay) THEN + CALL StoreBoundaryParticleProperties(PartID,SpecID,PartState(1:3,PartID),& + UNITVECTOR(PartState(4:6,PartID)),(/0.,0.,1./),iPartBound=0,mode=2,MPF_optIN=MPF) + CALL StoreBoundaryParticleProperties(NewPartID,SpecID,PartState(1:3,NewPartID),& + UNITVECTOR(PartState(4:6,NewPartID)),(/0.,0.,1./),iPartBound=0,mode=2,MPF_optIN=MPF) + END IF ! DoBoundaryParticleOutputRay + ! Velocity (set it to zero, as it will be subtracted in the chemistry module) + PartState(4:6,newPartID) = 0. + ! Internal energies (set it to zero) + PartStateIntEn(1:2,newPartID) = 0. + IF(DSMC%ElectronicModel.GT.0) PartStateIntEn(3,newPartID) = 0. + ! Insert the products and distribute the reaction energy (Requires: Pair indices, Coll_pData(iPair)%iPart_p1/2) + IF(DoBoundaryParticleOutputRay) THEN + ! Store the electron particle information in PartStateBoundary.h5 + CALL PhotoIonization_InsertProducts(iPair, iReac, RayBaseVector1IC, RayBaseVector2IC, RayDirection, PartBCIndex=0) + ELSE + ! DO NOT store the electron particle information in PartStateBoundary.h5 + CALL PhotoIonization_InsertProducts(iPair, iReac, RayBaseVector1IC, RayBaseVector2IC, RayDirection, PartBCIndex=-1) + END IF + END DO ! iPart = 1, nPair + DEALLOCATE(Coll_pData) + END DO ! iReac = 1, ChemReac%NumOfReact + END DO ! k + END DO ! l + END DO ! m + END DO ! iElem = 1, nElems +END DO ! iVar = 1, 2 + + +END ASSOCIATE + +END SUBROUTINE PhotoIonization_RayTracing_Volume + + +! SUBROUTINE CalcPhotoIonizationNumber(iReac,iElem,NbrOfPhotons,NbrOfReactions) +! !=================================================================================================================================== +! !> +! !=================================================================================================================================== +! ! MODULES +! USE MOD_Globals +! USE MOD_Globals_Vars ,ONLY: c +! USE MOD_Particle_Vars ,ONLY: Species +! USE MOD_DSMC_Vars ,ONLY: BGGas,ChemReac +! USE MOD_TimeDisc_Vars ,ONLY: dt +! ! IMPLICIT VARIABLE HANDLING +! IMPLICIT NONE +! !----------------------------------------------------------------------------------------------------------------------------------- +! ! INPUT VARIABLES +! INTEGER, INTENT(IN) :: i +! REAL, INTENT(IN) :: NbrOfPhotons +! !----------------------------------------------------------------------------------------------------------------------------------- +! ! OUTPUT VARIABLES +! REAL, INTENT(OUT) :: NbrOfReactions +! !----------------------------------------------------------------------------------------------------------------------------------- +! ! LOCAL VARIABLES +! INTEGER :: iReac,SpecID +! REAL :: density +! !=================================================================================================================================== + +! SpecID = ChemReac%Reactants(iReac,1) + +! ! TODO: Background gas density distribution +! density = BGGas%NumberDensity(BGGas%MapSpecToBGSpec(SpecID)) +! ! TODO: Variable particle weight +! ! TODO: Variable particle time step + +! SELECT CASE(TRIM(ChemReac%ReactModel(iReac))) +! CASE('phIon') +! ! Collision number: Z = n_gas * n_ph * sigma_reac * v (in the case of photons its speed of light) +! ! Number of reactions: N = Z * dt * V (number of photons cancels out the volume) +! NbrOfReactions = density * NbrOfPhotons * ChemReac%CrossSection(iReac) * c * dt / Species(SpecID)%MacroParticleFactor +! CASE('phIonXSec') +! ! TODO: +! CASE DEFAULT +! CYCLE +! END SELECT + +! END SUBROUTINE CalcPhotoIonizationNumber + +END MODULE MOD_Particle_Photoionization diff --git a/src/particles/emission/particle_position_and_velocity.f90 b/src/particles/emission/particle_position_and_velocity.f90 index b27368573..71e248449 100644 --- a/src/particles/emission/particle_position_and_velocity.f90 +++ b/src/particles/emission/particle_position_and_velocity.f90 @@ -24,79 +24,85 @@ MODULE MOD_part_pos_and_velo !----------------------------------------------------------------------------------------------------------------------------------- ! Private Part --------------------------------------------------------------------------------------------------------------------- ! Public Part ---------------------------------------------------------------------------------------------------------------------- - -INTERFACE SetParticlePosition - MODULE PROCEDURE SetParticlePosition -END INTERFACE - -INTERFACE SetParticleVelocity - MODULE PROCEDURE SetParticleVelocity -END INTERFACE - -INTERFACE SetPartPosAndVeloEmissionDistribution - MODULE PROCEDURE SetPartPosAndVeloEmissionDistribution -END INTERFACE - !=================================================================================================================================== -PUBLIC :: SetParticleVelocity, SetParticlePosition, SetPartPosAndVeloEmissionDistribution +PUBLIC :: SetParticleVelocity, SetParticlePosition +PUBLIC :: ParticleEmissionCellLocal, ParticleEmissionFromDistribution !=================================================================================================================================== CONTAINS - -SUBROUTINE SetParticlePositionCellLocal(FractNbr,iInit,NbrOfParticle) +SUBROUTINE ParticleEmissionCellLocal(iSpec,iInit,NbrOfParticle) !=================================================================================================================================== -! Set particle position for processor-local particles (only in processor elements) +!> Routine for inserting particles positions locally in every cell !=================================================================================================================================== -! modules +! MODULES USE MOD_Globals -USE MOD_Particle_Vars ,ONLY: Species,Symmetry -USE MOD_part_Emission_Tools ,ONLY: IntegerDivide,SetCellLocalParticlePosition +USE MOD_part_emission_tools ,ONLY: IntegerDivide +USE MOD_part_tools ,ONLY: CalcRadWeightMPF +USE MOD_DSMC_Vars ,ONLY: RadialWeighting +USE MOD_Mesh_Vars ,ONLY: nElems,offsetElem +USE MOD_Particle_Mesh_Vars ,ONLY: LocalVolume +USE MOD_Particle_Mesh_Vars ,ONLY: BoundsOfElem_Shared,ElemVolume_Shared,ElemMidPoint_Shared +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +USE MOD_Particle_Tracking ,ONLY: ParticleInsideCheck +USE MOD_Particle_Vars ,ONLY: Species, PDM, PartState, PEM, Symmetry, UseVarTimeStep, PartTimeStep, PartMPF, PartSpecies +USE MOD_Particle_Vars ,ONLY: usevMPF, UseSplitAndMerge, vMPFSplitThreshold +USE MOD_Particle_TimeStep ,ONLY: GetParticleTimeStep +USE MOD_Part_Tools ,ONLY: IncreaseMaxParticleNumber, GetNextFreePosition #if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -USE MOD_Particle_Mesh_Vars ,ONLY: LocalVolume +USE MOD_Particle_MPI_Vars ,ONLY: PartMPIInitGroup #endif /*USE_MPI*/ -!---------------------------------------------------------------------------------------------------------------------------------- ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT VARIABLES -INTEGER,INTENT(IN) :: FractNbr, iInit +INTEGER, INTENT(IN) :: iSpec +INTEGER, INTENT(IN) :: iInit +!----------------------------------------------------------------------------------------------------------------------------------- +! INOUTPUT VARIABLES +INTEGER, INTENT(INOUT) :: NbrOfParticle !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES -INTEGER,INTENT(INOUT) :: NbrOfParticle !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -INTEGER :: chunkSize -LOGICAL :: DoExactPartNumInsert +INTEGER :: iElem, ichunkSize, iGlobalElem +INTEGER :: iPart, nPart +REAL :: iRan, RandomPos(3) +REAL :: PartDens, CellLocalPartMPF +LOGICAL :: InsideFlag, DoExactPartNumInsert +INTEGER :: CellChunkSize(1+offsetElem:nElems+offsetElem) +INTEGER :: chunkSize, chunkSize_tmp, PartID +INTEGER :: CNElemID #if USE_MPI -INTEGER :: InitGroup -REAL,ALLOCATABLE :: ProcMeshVol(:) -INTEGER,ALLOCATABLE :: ProcNbrOfParticle(:) +INTEGER :: InitGroup +REAL,ALLOCATABLE :: ProcMeshVol(:) +INTEGER,ALLOCATABLE :: ProcNbrOfParticle(:) #endif -!===================================================================================================================================/ +!----------------------------------------------------------------------------------------------------------------------------------- +! Number of particles contains either a read-in value or calculated from number density +NbrOfParticle = INT(Species(iSpec)%Init(iInit)%ParticleNumber,4) DoExactPartNumInsert = .FALSE. ! check if particle inserting during simulation or initial inserting and also if via partdensity or exact particle number ! nbrOfParticles is set for initial inserting if initialPartNum or partdensity is set in ini ! ParticleNumber and PartDensity not working together -IF (NbrofParticle.EQ.0.AND.(Species(FractNbr)%Init(iInit)%ParticleNumber.EQ.0)) RETURN -IF ((NbrofParticle.GT.0).AND.(Species(FractNbr)%Init(iInit)%PartDensity.LE.0.)) THEN +IF (NbrofParticle.EQ.0) RETURN +IF ((NbrofParticle.GT.0).AND.(Species(iSpec)%Init(iInit)%PartDensity.LE.0.)) THEN DoExactPartNumInsert = .TRUE. IF(Symmetry%Axisymmetric) CALL abort(__STAMP__,'Axisymmetric: Particle insertion only possible with PartDensity!') END IF chunksize = 0 #if USE_MPI ! emission group communicator -InitGroup=Species(FractNbr)%Init(iInit)%InitCOMM -IF(PartMPI%InitGroup(InitGroup)%COMM.EQ.MPI_COMM_NULL) THEN +InitGroup=Species(iSpec)%Init(iInit)%InitCOMM +IF(PartMPIInitGroup(InitGroup)%COMM.EQ.MPI_COMM_NULL) THEN NbrofParticle=0 RETURN END IF -IF (PartMPI%InitGroup(InitGroup)%nProcs.GT.1) THEN +IF (PartMPIInitGroup(InitGroup)%nProcs.GT.1) THEN IF (DoExactPartNumInsert) THEN !###$ ToDo - IF (PartMPI%InitGroup(InitGroup)%MPIROOT) THEN - ALLOCATE(ProcMeshVol(0:PartMPI%InitGroup(InitGroup)%nProcs-1)) - ALLOCATE(ProcNbrOfParticle(0:PartMPI%InitGroup(InitGroup)%nProcs-1)) + IF (PartMPIInitGroup(InitGroup)%MPIROOT) THEN + ALLOCATE(ProcMeshVol(0:PartMPIInitGroup(InitGroup)%nProcs-1)) + ALLOCATE(ProcNbrOfParticle(0:PartMPIInitGroup(InitGroup)%nProcs-1)) ProcMeshVol=0. ProcNbrOfParticle=0 ELSE ! to reduce global memory allocation if a lot of procs are used @@ -106,11 +112,11 @@ SUBROUTINE SetParticlePositionCellLocal(FractNbr,iInit,NbrOfParticle) ProcNbrOfParticle=0 END IF !InitGroup%MPIroot CALL MPI_GATHER(LocalVolume,1,MPI_DOUBLE_PRECISION & - ,ProcMeshVol,1,MPI_DOUBLE_PRECISION,0,PartMPI%InitGroup(InitGroup)%COMM,iError) - IF (PartMPI%InitGroup(InitGroup)%MPIROOT) THEN - CALL IntegerDivide(NbrOfParticle,PartMPI%InitGroup(InitGroup)%nProcs,ProcMeshVol,ProcNbrOfParticle) + ,ProcMeshVol,1,MPI_DOUBLE_PRECISION,0,PartMPIInitGroup(InitGroup)%COMM,iError) + IF (PartMPIInitGroup(InitGroup)%MPIROOT) THEN + CALL IntegerDivide(NbrOfParticle,PartMPIInitGroup(InitGroup)%nProcs,ProcMeshVol,ProcNbrOfParticle) END IF - CALL MPI_SCATTER(ProcNbrOfParticle, 1, MPI_INTEGER, chunksize, 1, MPI_INTEGER, 0, PartMPI%InitGroup(InitGroup)%COMM, IERROR) + CALL MPI_SCATTER(ProcNbrOfParticle, 1, MPI_INTEGER, chunksize, 1, MPI_INTEGER, 0, PartMPIInitGroup(InitGroup)%COMM, IERROR) SDEALLOCATE(ProcMeshVol) SDEALLOCATE(ProcNbrOfParticle) END IF @@ -120,12 +126,113 @@ SUBROUTINE SetParticlePositionCellLocal(FractNbr,iInit,NbrOfParticle) #else IF (DoExactPartNumInsert) chunksize = NbrOfParticle #endif /*USE_MPI*/ -IF ((chunksize.GT.0).OR.(Species(FractNbr)%Init(iInit)%PartDensity.GT.0.)) THEN - CALL SetCellLocalParticlePosition(chunkSize,FractNbr,iInit,DoExactPartNumInsert) + +IF ((chunksize.EQ.0).AND.(Species(iSpec)%Init(iInit)%PartDensity.EQ.0.)) RETURN + ! CALL SetCellLocalParticlePosition(chunkSize,iSpec,iInit,DoExactPartNumInsert) + +! Approximate the total number of particles to be inserted +IF (DoExactPartNumInsert) THEN + IF (Species(iSpec)%Init(iInit)%ParticleEmissionType.EQ.0) CALL IncreaseMaxParticleNumber(chunkSize) + CellChunkSize(:)=0 + ASSOCIATE( start => GetCNElemID(1+offsetElem),& + end => GetCNElemID(nElems+offsetElem)) + CALL IntegerDivide(chunkSize,nElems,ElemVolume_Shared(start:end),CellChunkSize(:)) + END ASSOCIATE +ELSE + PartDens = Species(iSpec)%Init(iInit)%PartDensity / Species(iSpec)%MacroParticleFactor ! numerical Partdensity is needed + IF(RadialWeighting%DoRadialWeighting) PartDens = PartDens * 2. / (RadialWeighting%PartScaleFactor) + chunkSize_tmp = INT(PartDens * LocalVolume) + IF(UseSplitAndMerge) THEN + IF(vMPFSplitThreshold(iSpec).GT.0) chunkSize_tmp = nElems * vMPFSplitThreshold(iSpec) + END IF + IF (Species(iSpec)%Init(iInit)%ParticleEmissionType.EQ.0) CALL IncreaseMaxParticleNumber(chunkSize_tmp) END IF -NbrOfParticle = chunksize -END SUBROUTINE SetParticlePositionCellLocal +! Loop over all local elements and insert particles +ichunkSize = 1 +PartID = 1 +DO iElem = 1, nElems + iGlobalElem = iElem + offsetElem + CNElemID = GetCNElemID(iGlobalElem) + ASSOCIATE( Bounds => BoundsOfElem_Shared(1:2,1:3,iGlobalElem), & + MinPos => Species(iSpec)%Init(iInit)%MinLocation(1:3), & + MaxPos => Species(iSpec)%Init(iInit)%MaxLocation(1:3)) ! 1-2: Min, Max value; 1-3: x,y,z + ! Skip elements outside of the defined limits (optional) + IF ((ElemMidPoint_Shared(1,CNElemID).LE.MinPos(1)).OR.(ElemMidPoint_Shared(1,CNElemID).GE.MaxPos(1))) CYCLE + IF ((ElemMidPoint_Shared(2,CNElemID).LE.MinPos(2)).OR.(ElemMidPoint_Shared(2,CNElemID).GE.MaxPos(2))) CYCLE + IF ((ElemMidPoint_Shared(3,CNElemID).LE.MinPos(3)).OR.(ElemMidPoint_Shared(3,CNElemID).GE.MaxPos(3))) CYCLE + ! Determine the number of particles + IF (DoExactPartNumInsert) THEN + ! Number of particles to be inserted through %ParticleNumber: exact particle number or %PartDensity (number depends on cell volume) + nPart = CellChunkSize(iGlobalElem) + ELSE + ! Number of particles to be inserted through %PartDensity: number depends on cell volume, weighting factor or split threshold + ! Apply radial weighting + IF(RadialWeighting%DoRadialWeighting) THEN + PartDens = Species(iSpec)%Init(iInit)%PartDensity / CalcRadWeightMPF(ElemMidPoint_Shared(2,CNElemID), iSpec) + ELSE + PartDens = Species(iSpec)%Init(iInit)%PartDensity / Species(iSpec)%MacroParticleFactor + END IF + ! Apply variable time step + IF(UseVarTimeStep) THEN + PartDens = PartDens / GetParticleTimeStep(ElemMidPoint_Shared(1,CNElemID), ElemMidPoint_Shared(2,CNElemID), iElem) + END IF + ! Calculate the number of particles + CALL RANDOM_NUMBER(iRan) + nPart = INT(PartDens * ElemVolume_Shared(CNElemID) + iRan) + ! Variable weights: If a threshold for splitting has been defined for the species, insert that as the minimal number of particles + IF(UseSplitAndMerge) THEN + IF(vMPFSplitThreshold(iSpec).GT.0) THEN + nPart = vMPFSplitThreshold(iSpec) + CellLocalPartMPF = Species(iSpec)%Init(iInit)%PartDensity * ElemVolume_Shared(CNElemID) / REAL(nPart) + END IF + END IF + END IF + ! Insert the determined number of particles + DO iPart = 1, nPart + PartID = GetNextFreePosition(ichunkSize) + InsideFlag=.FALSE. + DO WHILE(.NOT.InsideFlag) + CALL RANDOM_NUMBER(RandomPos) + IF(Symmetry%Axisymmetric.AND.(.NOT.RadialWeighting%DoRadialWeighting)) THEN + ! Treatment of axisymmetry without weighting + RandomPos(1) = Bounds(1,1) + RandomPos(1)*(Bounds(2,1)-Bounds(1,1)) + RandomPos(2) = SQRT(RandomPos(2)*(Bounds(2,2)**2-Bounds(1,2)**2)+Bounds(1,2)**2) + ELSE + RandomPos = Bounds(1,:) + RandomPos*(Bounds(2,:)-Bounds(1,:)) + END IF + IF(Symmetry%Order.LE.2) RandomPos(3) = 0. + IF(Symmetry%Order.LE.1) RandomPos(2) = 0. + InsideFlag = ParticleInsideCheck(RandomPos,iPart,iGlobalElem) + END DO + PartSpecies(PartID) = iSpec + PartState(1:3,PartID) = RandomPos(1:3) + PDM%ParticleInside(PartID) = .TRUE. + PDM%IsNewPart(PartID)=.TRUE. + PDM%dtFracPush(PartID) = .FALSE. + PEM%GlobalElemID(PartID) = iGlobalElem + ichunkSize = ichunkSize + 1 + IF (UseVarTimeStep) PartTimeStep(PartID) = GetParticleTimeStep(PartState(1,PartID), PartState(2,PartID),iElem) + ! Check if vMPF (and radial weighting is used) to determine the MPF of the new particle + IF(usevMPF) THEN + IF(RadialWeighting%DoRadialWeighting) THEN + PartMPF(PartID) = CalcRadWeightMPF(PartState(2,PartID),iSpec,PartID) + ELSE + PartMPF(PartID) = Species(iSpec)%MacroParticleFactor + END IF + END IF + ! Correct the PartMPF in case the SplitThreshold was used as a fixed number of particles per cell + IF(UseSplitAndMerge) THEN + IF(vMPFSplitThreshold(iSpec).GT.0) PartMPF(PartID) = CellLocalPartMPF + END IF + END DO + END ASSOCIATE +END DO +chunkSize = ichunkSize - 1 + +NbrOfParticle = chunkSize + +END SUBROUTINE ParticleEmissionCellLocal SUBROUTINE SetParticlePosition(FractNbr,iInit,NbrOfParticle) @@ -134,9 +241,9 @@ SUBROUTINE SetParticlePosition(FractNbr,iInit,NbrOfParticle) !=================================================================================================================================== ! modules USE MOD_Globals -USE MOD_Particle_Vars ,ONLY: Species,PDM,PartState,FractNbrOld,chunkSizeOld,NeutralizationBalance -USE MOD_Particle_Localization ,ONLY: LocateParticleInElement -USE MOD_part_emission_tools ,ONLY: IntegerDivide,SetCellLocalParticlePosition,SetParticlePositionPoint +USE MOD_Particle_Vars ,ONLY: Species,PDM,PartState,FractNbrOld,chunkSizeOld,NeutralizationBalance, PartPosRef, PEM +USE MOD_Particle_Localization ,ONLY: SinglePointToElement +USE MOD_part_emission_tools ,ONLY: IntegerDivide,SetParticlePositionPoint USE MOD_part_emission_tools ,ONLY: SetParticlePositionEquidistLine, SetParticlePositionLine, SetParticlePositionDisk USE MOD_part_emission_tools ,ONLY: SetParticlePositionCuboidCylinder, SetParticlePositionGyrotronCircle,SetParticlePositionCircle USE MOD_part_emission_tools ,ONLY: SetParticlePositionSphere, SetParticlePositionSinDeviation @@ -146,10 +253,12 @@ SUBROUTINE SetParticlePosition(FractNbr,iInit,NbrOfParticle) USE MOD_part_emission_tools ,ONLY: SetParticlePositionLandmark,SetParticlePositionLandmarkNeutralization USE MOD_part_emission_tools ,ONLY: SetParticlePositionLiu2010Neutralization,SetParticlePositionLiu2010Neutralization3D USE MOD_part_emission_tools ,ONLY: SetParticlePositionLiu2010SzaboNeutralization -USE MOD_DSMC_Vars ,ONLY: RadialWeighting +USE MOD_Eval_xyz ,ONLY: GetPositionInRefElem +USE MOD_Particle_Tracking_Vars ,ONLY: TrackingMethod +USE MOD_Part_Tools ,ONLY: IncreaseMaxParticleNumber, GetNextFreePosition #if USE_MPI USE MOD_Particle_MPI_Emission ,ONLY: SendEmissionParticlesToProcs -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI +USE MOD_Particle_MPI_Vars ,ONLY: PartMPIInitGroup #endif /*USE_MPI*/ !---------------------------------------------------------------------------------------------------------------------------------- ! IMPLICIT VARIABLE HANDLING @@ -165,15 +274,11 @@ SUBROUTINE SetParticlePosition(FractNbr,iInit,NbrOfParticle) REAL,ALLOCATABLE :: particle_positions(:) INTEGER :: i,ParticleIndexNbr,allocStat,nChunks, chunkSize INTEGER :: DimSend +INTEGER, ALLOCATABLE :: AcceptedParts(:) #if USE_MPI INTEGER :: InitGroup #endif !=================================================================================================================================== -IF (TRIM(Species(FractNbr)%Init(iInit)%SpaceIC).EQ.'cell_local') THEN - CALL SetParticlePositionCellLocal(FractNbr,iInit,NbrOfParticle) - RETURN -END IF - Species(FractNbr)%Init(iInit)%sumOfRequestedParticles = NbrOfParticle IF((NbrOfParticle.LE.0).AND.(ABS(Species(FractNbr)%Init(iInit)%PartDensity).LE.0.)) RETURN @@ -185,7 +290,7 @@ SUBROUTINE SetParticlePosition(FractNbr,iInit,NbrOfParticle) ! emission group communicator #if USE_MPI InitGroup=Species(FractNbr)%Init(iInit)%InitCOMM -IF(PartMPI%InitGroup(InitGroup)%COMM.EQ.MPI_COMM_NULL) THEN +IF(PartMPIInitGroup(InitGroup)%COMM.EQ.MPI_COMM_NULL) THEN NbrofParticle=0 RETURN END IF @@ -194,15 +299,15 @@ SUBROUTINE SetParticlePosition(FractNbr,iInit,NbrOfParticle) (TRIM(Species(FractNbr)%Init(iInit)%SpaceIC).EQ.'circle' ) .OR. & (TRIM(Species(FractNbr)%Init(iInit)%SpaceIC).EQ.'line_with_equidistant_distribution' )) THEN nChunks = 1 -ELSE IF (nbrOfParticle.GT.(PartMPI%InitGroup(InitGroup)%nProcs*10)) THEN - nChunks = PartMPI%InitGroup(InitGroup)%nProcs +ELSE IF (nbrOfParticle.GT.(PartMPIInitGroup(InitGroup)%nProcs*10)) THEN + nChunks = PartMPIInitGroup(InitGroup)%nProcs ELSE nChunks = 1 END IF ! Set default chunkSize chunkSize = INT(nbrOfParticle/nChunks) -IF (PartMPI%InitGroup(InitGroup)%MPIROOT) THEN +IF (PartMPIInitGroup(InitGroup)%MPIROOT) THEN chunkSize = chunkSize*(1-nChunks) + nbrOfParticle END IF @@ -218,18 +323,12 @@ SUBROUTINE SetParticlePosition(FractNbr,iInit,NbrOfParticle) #if USE_MPI ! all proc taking part in particle inserting -IF (PartMPI%InitGroup(InitGroup)%MPIROOT.OR.nChunks.GT.1) THEN +IF (PartMPIInitGroup(InitGroup)%MPIROOT.OR.nChunks.GT.1) THEN #endif ! Allocate part pos buffer - IF(RadialWeighting%DoRadialWeighting.AND.(chunkSize.GT.PDM%maxParticleNumber)) THEN - ALLOCATE( particle_positions(1:PDM%maxParticleNumber*DimSend), STAT=allocStat ) - IF (allocStat .NE. 0) & - CALL abort(__STAMP__,'ERROR in SetParticlePosition: cannot allocate particle_positions!') - ELSE - ALLOCATE( particle_positions(1:chunkSize*DimSend), STAT=allocStat ) - IF (allocStat .NE. 0) & - CALL abort(__STAMP__,'ERROR in SetParticlePosition: cannot allocate particle_positions!') - END IF + ALLOCATE( particle_positions(1:chunkSize*DimSend), STAT=allocStat ) + IF (allocStat .NE. 0) & + CALL abort(__STAMP__,'ERROR in SetParticlePosition: cannot allocate particle_positions!') ! Sanity check IF (allocStat .NE. 0) CALL abort(__STAMP__,'ERROR in SetParticlePosition: cannot allocate particle_positions!') @@ -296,31 +395,35 @@ SUBROUTINE SetParticlePosition(FractNbr,iInit,NbrOfParticle) chunkSize = 0 END IF ! Need to open MPI communication regardless of the chunk number. Make it only dependent on the number of procs -IF (PartMPI%InitGroup(InitGroup)%nProcs.GT.1) THEN +IF (PartMPIInitGroup(InitGroup)%nProcs.GT.1) THEN CALL SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,Species(FractNbr)%Init(iInit)%mySumOfMatchedParticles,particle_positions) ! Finish emission on local proc ELSE #endif /*USE_MPI*/ - Species(FractNbr)%Init(iInit)%mySumOfMatchedParticles = 0 ParticleIndexNbr = 1 + ALLOCATE(AcceptedParts(0:chunkSize)) + AcceptedParts=-1 + AcceptedParts(0)=0 + DO i = 1,chunkSize + AcceptedParts(i) = SinglePointToElement(particle_positions(DimSend*(i-1)+1:DimSend*(i-1)+DimSend),doHALO=.FALSE.) + IF(AcceptedParts(i).NE.-1) AcceptedParts(0) = AcceptedParts(0) + 1 + END DO + Species(FractNbr)%Init(iInit)%mySumOfMatchedParticles = 0 + IF (Species(FractNbr)%Init(iInit)%ParticleEmissionType.EQ.0) CALL IncreaseMaxParticleNumber(AcceptedParts(0)) DO i = 1,chunkSize ! Find a free position in the PDM array - IF ((i.EQ.1).OR.PDM%ParticleInside(ParticleIndexNbr)) THEN - ParticleIndexNbr = PDM%nextFreePosition(Species(FractNbr)%Init(iInit)%mySumOfMatchedParticles + 1 + PDM%CurrentNextFreePosition) - END IF - IF (ParticleIndexNbr.NE.0) THEN + IF(AcceptedParts(i).NE.-1) THEN + Species(FractNbr)%Init(iInit)%mySumOfMatchedParticles = Species(FractNbr)%Init(iInit)%mySumOfMatchedParticles + 1 + ParticleIndexNbr = GetNextFreePosition(Species(FractNbr)%Init(iInit)%mySumOfMatchedParticles) PartState(1:DimSend,ParticleIndexNbr) = particle_positions(DimSend*(i-1)+1:DimSend*(i-1)+DimSend) - PDM%ParticleInside( ParticleIndexNbr) = .TRUE. - CALL LocateParticleInElement(ParticleIndexNbr,doHALO=.FALSE.) - IF (PDM%ParticleInside(ParticleIndexNbr)) THEN - Species(FractNbr)%Init(iInit)%mySumOfMatchedParticles = Species(FractNbr)%Init(iInit)%mySumOfMatchedParticles + 1 - PDM%IsNewPart(ParticleIndexNbr) = .TRUE. - PDM%dtFracPush(ParticleIndexNbr) = .FALSE. - END IF - ELSE - CALL ABORT(__STAMP__,'ERROR in SetParticlePosition:ParticleIndexNbr.EQ.0 - maximum nbr of particles reached?') + PDM%ParticleInside(ParticleIndexNbr)=.TRUE. + PEM%GlobalElemID(ParticleIndexNbr) = AcceptedParts(i) + IF(TrackingMethod.EQ.REFMAPPING) CALL GetPositionInRefElem(PartState(1:DimSend,ParticleIndexNbr),PartPosRef(1:3,ParticleIndexNbr),AcceptedParts(i)) + PDM%IsNewPart(ParticleIndexNbr) = .TRUE. + PDM%dtFracPush(ParticleIndexNbr) = .FALSE. END IF END DO + DEALLOCATE(AcceptedParts) #if USE_MPI END IF @@ -331,8 +434,8 @@ SUBROUTINE SetParticlePosition(FractNbr,iInit,NbrOfParticle) , MPI_INTEGER & , MPI_SUM & , 0 & - , PartMPI%InitGroup(InitGroup)%COMM & - , PartMPI%InitGroup(InitGroup)%Request & + , PartMPIInitGroup(InitGroup)%COMM & + , PartMPIInitGroup(InitGroup)%Request & , IERROR) #else ! in the serial case, particles are only emitted on the current processor @@ -363,7 +466,7 @@ SUBROUTINE SetParticleVelocity(FractNbr,iInit,NbrOfParticle) USE MOD_part_emission_tools ,ONLY: CalcVelocity_gyrotroncircle USE MOD_Particle_Boundary_Vars ,ONLY: DoBoundaryParticleOutputHDF5 USE MOD_Particle_Boundary_Tools ,ONLY: StoreBoundaryParticleProperties -USE MOD_part_tools ,ONLY: BuildTransGaussNums, InRotRefFrameCheck +USE MOD_part_tools ,ONLY: BuildTransGaussNums, InRotRefFrameCheck, GetNextFreePosition USE MOD_Particle_Vars ,ONLY: CalcBulkElectronTemp,BulkElectronTemp #if USE_HDG USE MOD_HDG_Vars ,ONLY: UseFPC,FPC,UseEPC,EPC @@ -378,7 +481,7 @@ SUBROUTINE SetParticleVelocity(FractNbr,iInit,NbrOfParticle) INTEGER,INTENT(INOUT) :: NbrOfParticle !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -INTEGER :: i, PositionNbr +INTEGER :: iPart, PositionNbr CHARACTER(30) :: velocityDistribution REAL :: VeloIC, VeloVecIC(3), maxwellfac, VeloVecNorm REAL :: iRanPart(3, NbrOfParticle), Vec3D(3),MPF @@ -401,15 +504,15 @@ SUBROUTINE SetParticleVelocity(FractNbr,iInit,NbrOfParticle) SELECT CASE(TRIM(velocityDistribution)) CASE('constant') - DO i = 1,NbrOfParticle - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) + DO iPart = 1,NbrOfParticle + PositionNbr = GetNextFreePosition(iPart) IF (PositionNbr.GT.0) THEN PartState(4:6,PositionNbr) = VeloVecIC(1:3) * VeloIC END IF END DO CASE('gyrotron_circle') - DO i = 1,NbrOfParticle - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) + DO iPart = 1,NbrOfParticle + PositionNbr = GetNextFreePosition(iPart) IF (PositionNbr.GT.0) THEN CALL CalcVelocity_gyrotroncircle(FractNbr, Vec3D, iInit, PositionNbr) PartState(4:6,PositionNbr) = Vec3D(1:3) @@ -419,8 +522,8 @@ SUBROUTINE SetParticleVelocity(FractNbr,iInit,NbrOfParticle) ! maxwell_lpn: Maxwell low particle number ! 2D_landmark: Ionization profile from T. Charoy, 2D axial-azimuthal particle-in-cell benchmark for low-temperature partially ! magnetized plasmas (2019) - DO i = 1,NbrOfParticle - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) + DO iPart = 1,NbrOfParticle + PositionNbr = GetNextFreePosition(iPart) IF (PositionNbr.GT.0) THEN CALL CalcVelocity_maxwell_lpn(FractNbr, Vec3D, iInit=iInit) PartState(4:6,PositionNbr) = Vec3D(1:3) @@ -430,8 +533,8 @@ SUBROUTINE SetParticleVelocity(FractNbr,iInit,NbrOfParticle) IF(.NOT.CalcBulkElectronTemp) CALL abort(__STAMP__,& 'Velocity distribution 2D_Liu2010_neutralization requires CalcBulkElectronTemp=T') ! Use the global electron temperature if available - DO i = 1,NbrOfParticle - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) + DO iPart = 1,NbrOfParticle + PositionNbr = GetNextFreePosition(iPart) IF (PositionNbr.GT.0) THEN CALL CalcVelocity_maxwell_lpn(FractNbr, Vec3D, Temperature=BulkElectronTemp*eV2Kelvin) PartState(4:6,PositionNbr) = Vec3D(1:3) @@ -440,8 +543,8 @@ SUBROUTINE SetParticleVelocity(FractNbr,iInit,NbrOfParticle) END IF END DO CASE('taylorgreenvortex') - DO i = 1,NbrOfParticle - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) + DO iPart = 1,NbrOfParticle + PositionNbr = GetNextFreePosition(iPart) IF (PositionNbr.GT.0) THEN CALL CalcVelocity_taylorgreenvortex(FractNbr, Vec3D, iInit=iInit, Element=PEM%GlobalElemID(PositionNbr)) PartState(4:6,PositionNbr) = Vec3D(1:3) @@ -450,19 +553,21 @@ SUBROUTINE SetParticleVelocity(FractNbr,iInit,NbrOfParticle) CASE('maxwell') CALL BuildTransGaussNums(NbrOfParticle, iRanPart) maxwellfac = SQRT(BoltzmannConst*Species(FractNbr)%Init(iInit)%MWTemperatureIC/Species(FractNbr)%MassIC) - DO i = 1,NbrOfParticle - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) + DO iPart = 1,NbrOfParticle + PositionNbr = GetNextFreePosition(iPart) IF (PositionNbr.GT.0) THEN - PartState(4:6,PositionNbr) = VeloIC *VeloVecIC(1:3) + iRanPart(1:3,i)*maxwellfac + PartState(4:6,PositionNbr) = VeloIC *VeloVecIC(1:3) + iRanPart(1:3,iPart)*maxwellfac END IF END DO CASE('IMD') ! read IMD particle velocity from *.chkpt file -> velocity space has already been read when particles position was done ! do nothing CASE('photon_SEE_energy') - DO i = 1,NbrOfParticle - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) + DO iPart = 1,NbrOfParticle + PositionNbr = GetNextFreePosition(iPart) IF (PositionNbr .NE. 0) THEN - CALL CalcVelocity_FromWorkFuncSEE(FractNbr, Vec3D, iInit=iInit) + CALL CalcVelocity_FromWorkFuncSEE(Species(FractNbr)%Init(iInit)%WorkFunctionSEE, & + Species(FractNbr)%MassIC, Species(FractNbr)%Init(iInit)%NormalVector1IC, & + Species(FractNbr)%Init(iInit)%NormalIC, Vec3D(1:3)) PartState(4:6,PositionNbr) = Vec3D(1:3) ASSOCIATE( PartBCIndex => Species(FractNbr)%Init(iInit)%PartBCIndex) @@ -520,8 +625,8 @@ SUBROUTINE SetParticleVelocity(FractNbr,iInit,NbrOfParticle) END SELECT IF(UseRotRefFrame) THEN - DO i = 1,NbrOfParticle - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) + DO iPart = 1,NbrOfParticle + PositionNbr = GetNextFreePosition(iPart) IF (PositionNbr.GT.0) THEN PDM%InRotRefFrame(PositionNbr) = InRotRefFrameCheck(PositionNbr) ! Initialize velocity in the rotational frame of reference @@ -542,14 +647,17 @@ END SUBROUTINE SetParticleVelocity !> Each processor creates all species randomly in each element using the sub-volumes defined by the Gaussian quadrature and !> guarantees that at least one particle is created for each sub volume (depending of course on the MPF). !=================================================================================================================================== -SUBROUTINE SetPartPosAndVeloEmissionDistribution(iSpec,iInit,NbrOfParticle) +SUBROUTINE ParticleEmissionFromDistribution(iSpec,iInit,NbrOfParticle) ! modules !USE MOD_Globals USE MOD_PreProc -USE MOD_Globals ,ONLY: myrank,UNIT_StdOut,MPI_COMM_WORLD,abort -USE MOD_part_tools ,ONLY: InitializeParticleMaxwell,InterpolateEmissionDistribution2D +#if USE_MPI +USE MOD_Globals ,ONLY: myrank +#endif /*USE_MPI*/ +USE MOD_Globals ,ONLY: UNIT_StdOut,abort +USE MOD_part_tools ,ONLY: InitializeParticleMaxwell,InterpolateEmissionDistribution2D, GetNextFreePosition USE MOD_Mesh_Vars ,ONLY: nElems,offsetElem -USE MOD_Particle_Vars ,ONLY: Species, PDM, PartState, PEM, LastPartPos +USE MOD_Particle_Vars ,ONLY: Species, PDM, PartState, PEM, LastPartPos, PartPosRef, PartSpecies USE MOD_Particle_Tracking ,ONLY: ParticleInsideCheck USE MOD_Mesh_Tools ,ONLY: GetCNElemID USE MOD_Particle_Emission_Vars ,ONLY: EmissionDistributionDim, EmissionDistributionN @@ -559,7 +667,7 @@ SUBROUTINE SetPartPosAndVeloEmissionDistribution(iSpec,iInit,NbrOfParticle) USE MOD_Equation ,ONLY: ExactFunc USE MOD_Mesh_Vars ,ONLY: Elem_xGP,sJ USE MOD_Interpolation_Vars ,ONLY: NodeTypeVISU,NodeType -USE MOD_Eval_xyz ,ONLY: TensorProductInterpolation +USE MOD_Eval_xyz ,ONLY: TensorProductInterpolation, GetPositionInRefElem USE MOD_Mesh_Vars ,ONLY: NGeo,XCL_NGeo,XiCL_NGeo,wBaryCL_NGeo,offsetElem USE MOD_Particle_Mesh_Vars ,ONLY: ElemVolume_Shared,BoundsOfElem_Shared USE MOD_Mesh_Tools ,ONLY: GetCNElemID @@ -738,13 +846,15 @@ SUBROUTINE SetPartPosAndVeloEmissionDistribution(iSpec,iInit,NbrOfParticle) ! Exclude particles outside of the element IF (InsideFlag) THEN NbrOfParticle = NbrOfParticle + 1 - PositionNbr = PDM%nextFreePosition(NbrOfParticle+PDM%CurrentNextFreePosition) + PositionNbr = GetNextFreePosition(NbrOfParticle) PEM%GlobalElemID(PositionNbr) = GlobalElemID PDM%ParticleInside(PositionNbr) = .TRUE. - IF((PositionNbr.GE.PDM%maxParticleNumber).OR.& - (PositionNbr.EQ.0)) CALL abort(__STAMP__,'Emission: Increase maxParticleNumber!',PositionNbr) + PDM%isNewPart(PositionNbr) = .TRUE. PartState(1:3,PositionNbr) = RandomPos(1:3) + IF(TrackingMethod.EQ.REFMAPPING) & + CALL GetPositionInRefElem(PartState(1:3,PositionNbr),PartPosRef(1:3,PositionNbr),GlobalElemID) CALL InitializeParticleMaxwell(PositionNbr,iSpec,iElem,Mode=2,iInit=iInit) + PartSpecies(PositionNbr) = iSpec END IF END DO ! nPart END DO ! k @@ -775,7 +885,7 @@ SUBROUTINE SetPartPosAndVeloEmissionDistribution(iSpec,iInit,NbrOfParticle) SELECT CASE(TrackingMethod) CASE(REFMAPPING,TRACING) ! Attention: NbrOfParticle+PDM%CurrentNextFreePosition + 1 - PositionNbr = PDM%nextFreePosition(NbrOfParticle+PDM%CurrentNextFreePosition + 1) + PositionNbr = GetNextFreePosition(NbrOfParticle+1) PEM%GlobalElemID(PositionNbr) = GlobalElemID LastPartPos(1:3,PositionNbr) = RandomPos(1:3) InsideFlag = ParticleInsideCheck(RandomPos,PositionNbr,GlobalElemID) @@ -788,13 +898,13 @@ SUBROUTINE SetPartPosAndVeloEmissionDistribution(iSpec,iInit,NbrOfParticle) ! Exclude particles outside of the element IF (InsideFlag) THEN NbrOfParticle = NbrOfParticle + 1 - PositionNbr = PDM%nextFreePosition(NbrOfParticle+PDM%CurrentNextFreePosition) + PositionNbr = GetNextFreePosition(NbrOfParticle) PEM%GlobalElemID(PositionNbr) = GlobalElemID PDM%ParticleInside(PositionNbr) = .TRUE. - IF((PositionNbr.GE.PDM%maxParticleNumber).OR.& - (PositionNbr.EQ.0)) CALL abort(__STAMP__,'Emission: Increase maxParticleNumber!',PositionNbr) + PDM%isNewPart(PositionNbr) = .TRUE. PartState(1:3,PositionNbr) = RandomPos(1:3) CALL InitializeParticleMaxwell(PositionNbr,iSpec,iElem,Mode=2,iInit=iInit) + PartSpecies(PositionNbr) = iSpec END IF END DO ! nPart @@ -807,7 +917,7 @@ SUBROUTINE SetPartPosAndVeloEmissionDistribution(iSpec,iInit,NbrOfParticle) END SELECT END DO ! iElem = 1, nElems -END SUBROUTINE SetPartPosAndVeloEmissionDistribution +END SUBROUTINE ParticleEmissionFromDistribution END MODULE MOD_part_pos_and_velo diff --git a/src/particles/emission/particle_surface_flux.f90 b/src/particles/emission/particle_surface_flux.f90 index 936941611..d9ca9af02 100644 --- a/src/particles/emission/particle_surface_flux.f90 +++ b/src/particles/emission/particle_surface_flux.f90 @@ -35,11 +35,11 @@ SUBROUTINE ParticleSurfaceflux() ! Modules USE MOD_Globals USE MOD_Particle_Vars -USE MOD_part_tools ,ONLY: CalcRadWeightMPF +USE MOD_part_tools ,ONLY: CalcRadWeightMPF, IncreaseMaxParticleNumber USE MOD_DSMC_Vars ,ONLY: useDSMC, CollisMode, RadialWeighting, DSMC USE MOD_Eval_xyz ,ONLY: GetPositionInRefElem USE MOD_Mesh_Vars ,ONLY: SideToElem, offsetElem -USE MOD_Part_Tools ,ONLY: GetParticleWeight +USE MOD_Part_Tools ,ONLY: GetParticleWeight, GetNextFreePosition USE MOD_Part_Emission_Tools ,ONLY: SetParticleChargeAndMass, SetParticleMPF USE MOD_Particle_Analyze_Vars ,ONLY: CalcPartBalance, CalcSurfFluxInfo, nPartIn, PartEkinIn USE MOD_Particle_Analyze_Tools ,ONLY: CalcEkinPart @@ -56,9 +56,6 @@ SUBROUTINE ParticleSurfaceflux() USE MOD_LoadBalance_Vars ,ONLY: nSurfacefluxPerElem USE MOD_LoadBalance_Timers ,ONLY: LBStartTime, LBElemSplitTime, LBPauseTime #endif /*USE_LOADBALANCE*/ -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -96,13 +93,12 @@ SUBROUTINE ParticleSurfaceflux() ! Adaptive BC, Type = 4 (Const. massflow): Sum-up the global number of particles exiting through BC and calculate new weights IF(SF%AdaptiveType.EQ.4) THEN #if USE_MPI - CALL MPI_ALLREDUCE(MPI_IN_PLACE,AdaptBCPartNumOut(iSpec,iSF),1,MPI_INTEGER,MPI_SUM,PartMPI%COMM,IERROR) + CALL MPI_ALLREDUCE(MPI_IN_PLACE,AdaptBCPartNumOut(iSpec,iSF),1,MPI_INTEGER,MPI_SUM,MPI_COMM_PICLAS,IERROR) #endif IF(.NOT.ALMOSTEQUAL(SF%AdaptiveMassflow,0.)) CALL CalcConstMassflowWeight(iSpec,iSF) END IF - !Calc Particles for insertion in standard case - IF ((.NOT.DoPoissonRounding).AND.(.NOT. DoTimeDepInflow).AND.(.NOT.RadialWeighting%DoRadialWeighting) & - .AND.(.NOT.SF%Adaptive)) CALL CalcPartInsSubSidesStandardCase(iSpec,iSF, PartInsSubSides) + ! Calc Particles for insertion in standard case + IF (SF%Type.EQ.0) CALL CalcPartInsSubSidesStandardCase(iSpec,iSF, PartInsSubSides) !----- 0.: go through (sub)sides if present in proc IF (BCdata_auxSF(currentBC)%SideNumber.EQ.0) THEN @@ -141,29 +137,33 @@ SUBROUTINE ParticleSurfaceflux() IF(Symmetry%Axisymmetric) CALL DefineSideDirectVec2D(SideID, xyzNod, minPos, RVec) !-- compute number of to be inserted particles - IF (.NOT.RadialWeighting%DoRadialWeighting) THEN - IF(.NOT.SF%Adaptive) THEN - IF (.NOT.DoPoissonRounding .AND. .NOT.DoTimeDepInflow) THEN - IF(SF%ThermionicEmission.AND.SF%SchottkyEffectTE) THEN + SELECT CASE(SF%Type) + CASE(0) + ! Standard surface flux with fixed number of particles per side + PartInsSubSide=PartInsSubSides(iSample,jSample,iSide) + CASE(1) + ! Adaptive surface flux: Number of particles depends on velocity/temperature/mass flow (includes treatment for RadialWeighting) + CALL CalcPartInsAdaptive(iSpec, iSF, BCSideID, iSide, iSample, jSample, minPos, RVec, PartInsSubSide, PartInsSideRadWeight) + CASE(2) + ! Radial weighting: Number of particles depends on the modified area and includes insertion over subsides + CALL CalcPartInsRadWeight(iSpec, iSF, iSample, jSample, iSide, minPos, RVec, PartInsSubSide, PartInsSideRadWeight) + CASE(3) + ! DoPoissonRounding .AND. .NOT.DoTimeDepInflow + CALL CalcPartInsPoissonDistr(iSpec, iSF, iSample, jSample, iSide, PartInsSubSide) + CASE(4) + ! DoTimeDepInflow + CALL RANDOM_NUMBER(RandVal1) + PartInsSubSide = INT(SF%PartDensity / Species(iSpec)%MacroParticleFactor & + * dt*RKdtFrac * SF%SurfFluxSubSideData(iSample,jSample,iSide)%nVFR+RandVal1) #if (USE_HDG) - CALL CalcPartInsThermionicEmissionSchottky(iSpec,iSF,iSample,jSample,iSide,iLocSide,ElemID,PartInsSubSide) + CASE(5) + ! SF%ThermionicEmission.AND.SF%SchottkyEffectTE + CALL CalcPartInsThermionicEmissionSchottky(iSpec,iSF,iSample,jSample,iSide,iLocSide,ElemID,PartInsSubSide) #endif - ELSE - PartInsSubSide=PartInsSubSides(iSample,jSample,iSide) - END IF - ELSE IF(DoPoissonRounding .AND. .NOT.DoTimeDepInflow)THEN - CALL CalcPartInsPoissonDistr(iSpec, iSF, iSample, jSample, iSide, PartInsSubSide) - ELSE !DoTimeDepInflow - CALL RANDOM_NUMBER(RandVal1) - PartInsSubSide = INT(SF%PartDensity / Species(iSpec)%MacroParticleFactor & - * dt*RKdtFrac * SF%SurfFluxSubSideData(iSample,jSample,iSide)%nVFR+RandVal1) - END IF !DoPoissonRounding - ELSE !SF%Adaptive - CALL CalcPartInsAdaptive(iSpec, iSF, BCSideID, iSide, iSample, jSample, PartInsSubSide) - END IF ! Adaptive SurfaceFlux - ELSE - CALL CalcPartInsRadWeight(iSpec, iSF, iSample, jSample, iSide, minPos, RVec, PartInsSubSide, PartInsSideRadWeight) - END IF ! noAdaptive.AND.(.NOT.Symmetry2DAxisymmetric) + CASE DEFAULT + CALL abort(__STAMP__,'ERROR in ParticleSurfaceflux: Given surface flux type is not defined!') + END SELECT + !-- proceed with calculated to be inserted particles IF (PartInsSubSide.LT.0) THEN IPWRITE(*,*) 'ERROR in ParticleSurfaceflux: Calculated number of particles to insert below zero! PartInsSubSide: ', PartInsSubSide @@ -184,7 +184,7 @@ SUBROUTINE ParticleSurfaceflux() !-- Set Positions IF(Symmetry%Axisymmetric) THEN - CALL CalcPartPosRadWeight(iSpec, iSF, iSide, minPos, RVec, PartInsSubSide, PartInsSideRadWeight, particle_positions, allowedRejections) + CALL CalcPartPosAxisym(iSpec, iSF, iSide, minPos, RVec, PartInsSubSide, PartInsSideRadWeight, particle_positions, allowedRejections) ELSE DO WHILE (iPart+allowedRejections .LE. PartInsSubSide) IF (TriaSurfaceFlux) THEN @@ -221,39 +221,34 @@ SUBROUTINE ParticleSurfaceflux() ParticleIndexNbr = 1 DO iPart=1,PartInsSubSide IF ((iPart.EQ.1).OR.PDM%ParticleInside(ParticleIndexNbr)) & - ParticleIndexNbr = PDM%nextFreePosition(iPartTotal + 1 + PDM%CurrentNextFreePosition) - IF (ParticleIndexNbr .ne. 0) THEN - PartState(1:3,ParticleIndexNbr) = particle_positions(3*(iPart-1)+1:3*(iPart-1)+3) - IF (SF%VeloIsNormal.AND.(.NOT.TriaSurfaceFlux)) THEN - PartState(4:5,ParticleIndexNbr) = particle_xis(2*(iPart-1)+1:2*(iPart-1)+2) !use velo as dummy-storage for xi! - END IF - LastPartPos(1:3,ParticleIndexNbr)=PartState(1:3,ParticleIndexNbr) + ParticleIndexNbr = GetNextFreePosition(iPartTotal+1) + PartState(1:3,ParticleIndexNbr) = particle_positions(3*(iPart-1)+1:3*(iPart-1)+3) + IF (SF%VeloIsNormal.AND.(.NOT.TriaSurfaceFlux)) THEN + PartState(4:5,ParticleIndexNbr) = particle_xis(2*(iPart-1)+1:2*(iPart-1)+2) !use velo as dummy-storage for xi! + END IF + LastPartPos(1:3,ParticleIndexNbr)=PartState(1:3,ParticleIndexNbr) #if defined(IMPA) || defined(ROS) - IF(TrackingMethod.EQ.REFMAPPING) CALL GetPositionInRefElem(PartState(1:3,ParticleIndexNbr),PartPosRef(1:3,ParticleIndexNbr),globElemId) + IF(TrackingMethod.EQ.REFMAPPING) CALL GetPositionInRefElem(PartState(1:3,ParticleIndexNbr),PartPosRef(1:3,ParticleIndexNbr),globElemId) #endif /*IMPA*/ - PDM%ParticleInside(ParticleIndexNbr) = .TRUE. - PDM%dtFracPush(ParticleIndexNbr) = .TRUE. - PDM%IsNewPart(ParticleIndexNbr) = .TRUE. - PEM%GlobalElemID(ParticleIndexNbr) = globElemId - PEM%LastGlobalElemID(ParticleIndexNbr) = globElemId !needed when ParticlePush is not executed, e.g. "delay" - iPartTotal = iPartTotal + 1 - IF (UseVarTimeStep) THEN - PartTimeStep(ParticleIndexNbr) = GetParticleTimeStep(PartState(1,ParticleIndexNbr),PartState(2,ParticleIndexNbr), & - PEM%LocalElemID(ParticleIndexNbr)) - END IF - IF (RadialWeighting%DoRadialWeighting) THEN - PartMPF(ParticleIndexNbr) = CalcRadWeightMPF(PartState(2,ParticleIndexNbr), iSpec,ParticleIndexNbr) - END IF - IF(CalcSurfFluxInfo) THEN - SF%SampledMassflow = SF%SampledMassflow + GetParticleWeight(ParticleIndexNbr) - END IF + PDM%ParticleInside(ParticleIndexNbr) = .TRUE. + PDM%dtFracPush(ParticleIndexNbr) = .TRUE. + PDM%IsNewPart(ParticleIndexNbr) = .TRUE. + PEM%GlobalElemID(ParticleIndexNbr) = globElemId + PEM%LastGlobalElemID(ParticleIndexNbr) = globElemId !needed when ParticlePush is not executed, e.g. "delay" + iPartTotal = iPartTotal + 1 + IF (UseVarTimeStep) THEN + PartTimeStep(ParticleIndexNbr) = GetParticleTimeStep(PartState(1,ParticleIndexNbr),PartState(2,ParticleIndexNbr), & + PEM%LocalElemID(ParticleIndexNbr)) + END IF + IF (RadialWeighting%DoRadialWeighting) THEN + PartMPF(ParticleIndexNbr) = CalcRadWeightMPF(PartState(2,ParticleIndexNbr), iSpec,ParticleIndexNbr) + END IF + IF(CalcSurfFluxInfo) THEN + SF%SampledMassflow = SF%SampledMassflow + GetParticleWeight(ParticleIndexNbr) + END IF #ifdef CODE_ANALYZE - CALL AnalyzePartPos(ParticleIndexNbr) + CALL AnalyzePartPos(ParticleIndexNbr) #endif /*CODE_ANALYZE*/ - ELSE - IPWRITE(*,*) 'Total number of particles emitted: ', PartsEmitted, ' Current number of particles: ', PartInsSubSide - CALL abort(__STAMP__,'ERROR in ParticleSurfaceflux: ParticleIndexNbr.EQ.0 - maximum nbr of particles reached?') - END IF END DO !----- 2a.: set velocities if special for each subside CALL SetSurfacefluxVelocities(iSpec,iSF,iSample,jSample,iSide,BCSideID,SideID,ElemID,NbrOfParticle,PartInsSubSide) @@ -262,12 +257,6 @@ SUBROUTINE ParticleSurfaceflux() IF (useDSMC) THEN IF (DSMC%DoAmbipolarDiff) CALL AD_SetSFElectronVelo(iSpec,iSF,iSample,jSample,iSide,BCSideID,SideID,ElemID,NbrOfParticle,PartInsSubSide,particle_xis) - DO iPart = 1, NbrOfParticle - PositionNbr = PDM%nextFreePosition(iPart+PDM%CurrentNextFreePosition) - IF (PositionNbr .EQ. 0) THEN - CALL abort(__STAMP__,'ERROR in InitialParticleInserting: No free particle index - maximum nbr of particles reached?') - END IF - END DO END IF IF (SF%VeloIsNormal .AND. .NOT.TriaSurfaceFlux) DEALLOCATE(particle_xis) @@ -296,14 +285,24 @@ SUBROUTINE ParticleSurfaceflux() ! Compute number of input particles and energy nPartIn(iSpec)=nPartIn(iSpec) + NbrOfParticle DO iPart=1,NbrOfParticle - PositionNbr = PDM%nextFreePosition(iPart+PDM%CurrentNextFreePosition) - IF (PositionNbr.NE.0) PartEkinIn(iSpec) = PartEkinIn(iSpec)+CalcEkinPart(PositionNbr) + PositionNbr = GetNextFreePosition(iPart) + PartEkinIn(iSpec) = PartEkinIn(iSpec)+CalcEkinPart(PositionNbr) END DO ! iPart END IF ! CalcPartBalance ! instead of an UpdateNextfreePosition we update the particleVecLength only - enough ?!? - PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + NbrOfParticle - PDM%ParticleVecLength = PDM%ParticleVecLength + NbrOfParticle - IF(PDM%ParticleVecLength.GT.PDM%maxParticleNumber) CALL abort(__STAMP__, 'Error ParticleSurfaceflux: Maximum number of particles reached!') + IF(iPartTotal.GT.0) THEN + PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + NbrOfParticle + PDM%ParticleVecLength = MAX(PDM%ParticleVecLength,GetNextFreePosition(0)) + END IF +#ifdef CODE_ANALYZE + IF(PDM%ParticleVecLength.GT.PDM%maxParticleNumber) CALL Abort(__STAMP__,'PDM%ParticleVeclength exceeds PDM%maxParticleNumber, Difference:',IntInfoOpt=PDM%ParticleVeclength-PDM%maxParticleNumber) + DO iPart=PDM%ParticleVecLength+1,PDM%maxParticleNumber + IF (PDM%ParticleInside(iPart)) THEN + IPWRITE(*,*) iPart,PDM%ParticleVecLength,PDM%maxParticleNumber + CALL Abort(__STAMP__,'Particle outside PDM%ParticleVeclength',IntInfoOpt=iPart) + END IF + END DO +#endif #if USE_LOADBALANCE CALL LBPauseTime(LB_SURFFLUX,tLBStart) #endif /*USE_LOADBALANCE*/ @@ -329,9 +328,6 @@ SUBROUTINE CalcPartInsSubSidesStandardCase(iSpec, iSF, PartInsSubSides) USE MOD_TimeDisc_Vars ,ONLY: dt, RKdtFrac, RKdtFracTotal, Time USE MOD_Particle_Surfaces_Vars ,ONLY: SurfFluxSideSize, BCdata_auxSF USE MOD_Part_Emission_Tools ,ONLY: IntegerDivide, SamplePoissonDistri -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -404,7 +400,7 @@ SUBROUTINE CalcPartInsSubSidesStandardCase(iSpec, iSF, PartInsSubSides) END IF !ReduceNoise, MPIroot #if USE_MPI IF (SF%ReduceNoise) THEN !scatter PartInsProc into PartInsSF of procs - CALL MPI_SCATTER(PartInsProc(0:nProcessors-1),1,MPI_INTEGER,PartInsSF,1,MPI_INTEGER,0,PartMPI%COMM,IERROR) + CALL MPI_SCATTER(PartInsProc(0:nProcessors-1),1,MPI_INTEGER,PartInsSF,1,MPI_INTEGER,0,MPI_COMM_PICLAS,IERROR) END IF !ReduceNoise #endif /*USE_MPI*/ !-- calc global to-be-inserted number of parts and distribute to SubSides (proc local) @@ -532,9 +528,9 @@ SUBROUTINE SetInnerEnergies(iSpec, iSF, NbrOfParticle) ! MODULES USE MOD_Globals USE MOD_DSMC_Vars ,ONLY: SpecDSMC -USE MOD_Particle_Vars ,ONLY: PDM USE MOD_DSMC_PolyAtomicModel ,ONLY: DSMC_SetInternalEnr_Poly USE MOD_part_emission_tools ,ONLY: DSMC_SetInternalEnr_LauxVFD +USE MOD_Part_Tools ,ONLY: GetNextFreePosition ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -547,16 +543,13 @@ SUBROUTINE SetInnerEnergies(iSpec, iSF, NbrOfParticle) INTEGER :: iPart, PositionNbr !=================================================================================================================================== iPart = 1 -DO WHILE (iPart .le. NbrOfParticle) - PositionNbr = PDM%nextFreePosition(iPart+PDM%CurrentNextFreePosition) - IF (PositionNbr .ne. 0) THEN +DO iPart=1,NbrOfParticle + PositionNbr = GetNextFreePosition(iPart) IF (SpecDSMC(iSpec)%PolyatomicMol) THEN CALL DSMC_SetInternalEnr_Poly(iSpec,iSF,PositionNbr,2) ELSE CALL DSMC_SetInternalEnr_LauxVFD(iSpec, iSF, PositionNbr,2) END IF - END IF - iPart = iPart + 1 END DO END SUBROUTINE SetInnerEnergies @@ -725,7 +718,7 @@ END FUNCTION CalcPartPosTriaSurface !=================================================================================================================================== !> Calculate a random particle position for the case of radial weighting (2D axisymmetric) !=================================================================================================================================== -SUBROUTINE CalcPartPosRadWeight(iSpec,iSF,iSide,minPos,RVec,PartInsSubSide,PartInsSideRadWeight,particle_positions,allowedRejections) +SUBROUTINE CalcPartPosAxisym(iSpec,iSF,iSide,minPos,RVec,PartInsSubSide,PartInsSideRadWeight,particle_positions,allowedRejections) ! MODULES ! IMPLICIT VARIABLE HANDLING USE MOD_Globals @@ -816,7 +809,7 @@ SUBROUTINE CalcPartPosRadWeight(iSpec,iSF,iSide,minPos,RVec,PartInsSubSide,PartI END DO END IF -END SUBROUTINE CalcPartPosRadWeight +END SUBROUTINE CalcPartPosAxisym !=================================================================================================================================== @@ -911,7 +904,7 @@ END SUBROUTINE CalcPartInsPoissonDistr !=================================================================================================================================== !> Calculate the particle number per side for the case of adaptive surface flux BCs !=================================================================================================================================== -SUBROUTINE CalcPartInsAdaptive(iSpec, iSF, BCSideID, iSide, iSample, jSample, PartInsSubSide) +SUBROUTINE CalcPartInsAdaptive(iSpec, iSF, BCSideID, iSide, iSample, jSample, minPos, RVec, PartInsSubSide, PartInsSideRadWeight) ! MODULES ! IMPLICIT VARIABLE HANDLING USE MOD_Globals @@ -921,27 +914,30 @@ SUBROUTINE CalcPartInsAdaptive(iSpec, iSF, BCSideID, iSide, iSample, jSample, Pa USE MOD_Particle_Sampling_Vars ,ONLY: AdaptBCMacroVal, AdaptBCMapElemToSample, AdaptBCBackupVelocity, AdaptBCPartNumOut USE MOD_Particle_Surfaces_Vars ,ONLY: SurfMeshSubSideData USE MOD_Mesh_Vars ,ONLY: SideToElem +USE MOD_DSMC_Vars ,ONLY: RadialWeighting IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT VARIABLES INTEGER, INTENT(IN) :: iSpec, iSF, BCSideID, iSide, jSample, iSample -INTEGER, INTENT(OUT) :: PartInsSubSide +REAL, INTENT(IN) :: minPos(2), RVec(2) +INTEGER, INTENT(OUT) :: PartInsSubSide, PartInsSideRadWeight(:) !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES REAL :: ElemPartDensity, T, pressure, VeloVec(3), vec_nIn(3), veloNormal, VeloIC, VeloVecIC(3) REAL :: projFak, a, v_thermal, vSF, nVFR, RandVal1, dtVar -INTEGER :: ElemID, SampleElemID +INTEGER :: iSub, ElemID, SampleElemID !=================================================================================================================================== ! Species-specific time step IF(VarTimeStep%UseSpeciesSpecific) THEN - dtVar = dt * Species(iSpec)%TimeStepFactor + dtVar = dt * RKdtFrac * Species(iSpec)%TimeStepFactor ELSE - dtVar = dt + dtVar = dt * RKdtFrac END IF +! 1) Calculate the velocity, density and/or temperature based on the selected BC type ElemID = SideToElem(1,BCSideID) SampleElemID = AdaptBCMapElemToSample(ElemID) SELECT CASE(Species(iSpec)%Surfaceflux(iSF)%AdaptiveType) @@ -951,7 +947,7 @@ SUBROUTINE CalcPartInsAdaptive(iSpec, iSF, BCSideID, iSide, iSample, jSample, Pa CASE(2) ! adaptive Outlet/freestream ElemPartDensity = AdaptBCMacroVal(4,SampleElemID,iSpec) pressure = Species(iSpec)%Surfaceflux(iSF)%AdaptivePressure - T = pressure / (BoltzmannConst * AdaptBCMacroVal(4,SampleElemID,iSpec)) + T = pressure / (BoltzmannConst * ElemPartDensity) CASE(3) ! Mass flow, temperature constant VeloVec(1:3) = AdaptBCMacroVal(1:3,SampleElemID,iSpec) vec_nIn(1:3) = SurfMeshSubSideData(iSample,jSample,BCSideID)%vec_nIn(1:3) @@ -994,30 +990,53 @@ SUBROUTINE CalcPartInsAdaptive(iSpec, iSF, BCSideID, iSide, iSample, jSample, Pa projFak = DOT_PRODUCT(vec_nIn,VeloVecIC) !VeloVecIC projected to inwards normal v_thermal = SQRT(2.*BoltzmannConst*T/Species(iSpec)%MassIC) !thermal speed a = 0 !dummy for projected speed ratio in constant v-distri -!-- compute total volume flow rate through surface + +! 2) Compute total volume flow rate through surface depending on the area and velocity/temperature SELECT CASE(TRIM(Species(iSpec)%Surfaceflux(iSF)%velocityDistribution)) CASE('constant') vSF = VeloIC * projFak !Velo proj. to inwards normal - nVFR = MAX(SurfMeshSubSideData(iSample,jSample,BCSideID)%area * vSF,0.) !VFR proj. to inwards normal (only positive parts!) + vSF = MAX(vSF,0.) !VFR proj. to inwards normal (only positive parts!) CASE('maxwell','maxwell_lpn') IF ( ALMOSTEQUAL(v_thermal,0.)) THEN v_thermal = 1. END IF a = VeloIC * projFak / v_thermal !speed ratio proj. to inwards n (can be negative!) vSF = v_thermal / (2.0*SQRT(PI)) * ( EXP(-(a*a)) + a*SQRT(PI)*(1+ERF(a)) ) !mean flux velocity through normal sub-face - nVFR = SurfMeshSubSideData(iSample,jSample,BCSideID)%area * vSF !VFR projected to inwards normal of sub-side CASE DEFAULT CALL abort(__STAMP__,'ERROR in CalcPartInsAdaptive: Wrong velocity distribution!') END SELECT + +IF(RadialWeighting%DoRadialWeighting) THEN + ! In case of adaptive SF, nVFR is initialized as only a weighted area + nVFR = Species(iSpec)%Surfaceflux(iSF)%SurfFluxSubSideData(iSample,jSample,iSide)%nVFR * vSF +ELSE + nVFR = SurfMeshSubSideData(iSample,jSample,BCSideID)%area * vSF +END IF + +! 3) Calculate the actual number of particles per side IF(Species(iSpec)%Surfaceflux(iSF)%AdaptiveType.EQ.4) THEN + ! TODO: RADIAL WEIGHTING TREATMENT CALL RANDOM_NUMBER(RandVal1) PartInsSubSide = INT(Species(iSpec)%Surfaceflux(iSF)%ConstMassflowWeight(iSample,jSample,iSide) & - * (Species(iSpec)%Surfaceflux(iSF)%AdaptiveMassflow * dtVar*RKdtFrac & + * (Species(iSpec)%Surfaceflux(iSF)%AdaptiveMassflow * dtVar & / (Species(iSpec)%MassIC * Species(iSpec)%MacroParticleFactor) & + REAL(AdaptBCPartNumOut(iSpec,iSF))) +RandVal1) ELSE CALL RANDOM_NUMBER(RandVal1) - PartInsSubSide = INT(ElemPartDensity / Species(iSpec)%MacroParticleFactor * dtVar*RKdtFrac * nVFR+RandVal1) + PartInsSubSide = INT(ElemPartDensity / Species(iSpec)%MacroParticleFactor * dtVar * nVFR + RandVal1) + ! Radial weighting: subdivide the side into smaller subsides to improve distribution + IF(RadialWeighting%DoRadialWeighting.AND..NOT.RadialWeighting%CellLocalWeighting) THEN + ! Skip sides parallel to rotational axis + IF(.NOT.ALMOSTEQUAL(minPos(2),minPos(2)+RVec(2))) THEN + PartInsSubSide = 0 + DO iSub = 1, RadialWeighting%nSubSides + CALL RANDOM_NUMBER(RandVal1) + PartInsSideRadWeight(iSub) = INT(ElemPartDensity / Species(iSpec)%MacroParticleFactor & + * dtVar * Species(iSpec)%Surfaceflux(iSF)%nVFRSub(iSide,iSub) * vSF + RandVal1) + PartInsSubSide = PartInsSubSide + PartInsSideRadWeight(iSub) + END DO + END IF + END IF END IF ! DEBUG OUTPUT @@ -1059,9 +1078,6 @@ SUBROUTINE CalcConstMassflowWeight(iSpec,iSF) USE MOD_Particle_Surfaces_Vars ,ONLY: SurfMeshSubSideData, BCdata_auxSF, SurfFluxSideSize USE MOD_Mesh_Vars ,ONLY: SideToElem, offsetElem USE MOD_Particle_Mesh_Tools ,ONLY: GetGlobalNonUniqueSideID -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif !----------------------------------------------------------------------------------------------------------------------------------! ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -1152,7 +1168,7 @@ SUBROUTINE CalcConstMassflowWeight(iSpec,iSF) ! Calculate the total volume flow rate over the whole BC across all processors #if USE_MPI -CALL MPI_ALLREDUCE(MPI_IN_PLACE,nVFRTotal,1,MPI_DOUBLE,MPI_SUM,PartMPI%COMM,IERROR) +CALL MPI_ALLREDUCE(MPI_IN_PLACE,nVFRTotal,1,MPI_DOUBLE,MPI_SUM,MPI_COMM_PICLAS,IERROR) #endif ! Determine the weight of each side compared to the total volume flow rate @@ -1193,7 +1209,7 @@ SUBROUTINE SetSurfacefluxVelocities(iSpec,iSF,iSample,jSample,iSide,BCSideID,Sid USE MOD_Particle_Surfaces_Vars ,ONLY: SurfMeshSubSideData, TriaSurfaceFlux USE MOD_Particle_Surfaces ,ONLY: CalcNormAndTangBezier USE MOD_Particle_Sampling_Vars ,ONLY: AdaptBCMapElemToSample, AdaptBCMacroVal -USE MOD_Part_Tools ,ONLY: InRotRefFrameCheck +USE MOD_Part_Tools ,ONLY: InRotRefFrameCheck, GetNextFreePosition ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -1274,25 +1290,23 @@ SUBROUTINE SetSurfacefluxVelocities(iSpec,iSF,iSample,jSample,iSide,BCSideID,Sid VeloVecIC(1:3) = VeloVecIC(1:3) / VECNORM(VeloVecIC(1:3)) END IF DO i = NbrOfParticle-PartIns+1,NbrOfParticle - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) - IF (PositionNbr .NE. 0) THEN - ! In case of side-normal velocities: calc n-vector at particle position, xi was saved in PartState(4:5) - IF (Species(iSpec)%Surfaceflux(iSF)%VeloIsNormal .AND. TriaSurfaceFlux) THEN - vec_nIn(1:3) = SurfMeshSubSideData(iSample,jSample,BCSideID)%vec_nIn(1:3) - vec_t1(1:3) = 0. !dummy - vec_t2(1:3) = 0. !dummy - ELSE IF (Species(iSpec)%Surfaceflux(iSF)%VeloIsNormal) THEN - CALL CalcNormAndTangBezier( nVec=vec_nIn(1:3),xi=PartState(4,PositionNbr),eta=PartState(5,PositionNbr),SideID=SideID ) - vec_nIn(1:3) = -vec_nIn(1:3) - vec_t1(1:3) = 0. !dummy - vec_t2(1:3) = 0. !dummy - ELSE - vec_nIn(1:3) = VeloVecIC(1:3) - END IF !VeloIsNormal - ! Build complete velo-vector - Vec3D(1:3) = vec_nIn(1:3) * Species(iSpec)%Surfaceflux(iSF)%VeloIC - PartState(4:6,PositionNbr) = Vec3D(1:3) - END IF !PositionNbr .NE. 0 + PositionNbr = GetNextFreePosition(i) + ! In case of side-normal velocities: calc n-vector at particle position, xi was saved in PartState(4:5) + IF (Species(iSpec)%Surfaceflux(iSF)%VeloIsNormal .AND. TriaSurfaceFlux) THEN + vec_nIn(1:3) = SurfMeshSubSideData(iSample,jSample,BCSideID)%vec_nIn(1:3) + vec_t1(1:3) = 0. !dummy + vec_t2(1:3) = 0. !dummy + ELSE IF (Species(iSpec)%Surfaceflux(iSF)%VeloIsNormal) THEN + CALL CalcNormAndTangBezier( nVec=vec_nIn(1:3),xi=PartState(4,PositionNbr),eta=PartState(5,PositionNbr),SideID=SideID ) + vec_nIn(1:3) = -vec_nIn(1:3) + vec_t1(1:3) = 0. !dummy + vec_t2(1:3) = 0. !dummy + ELSE + vec_nIn(1:3) = VeloVecIC(1:3) + END IF !VeloIsNormal + ! Build complete velo-vector + Vec3D(1:3) = vec_nIn(1:3) * Species(iSpec)%Surfaceflux(iSF)%VeloIC + PartState(4:6,PositionNbr) = Vec3D(1:3) END DO !i = ...NbrOfParticle CASE('maxwell','maxwell_lpn') !-- determine envelope for most efficient ARM [Garcia and Wagner 2006, JCP217-2] @@ -1316,140 +1330,136 @@ SUBROUTINE SetSurfacefluxVelocities(iSpec,iSF,iSample,jSample,iSide,BCSideID,Sid END IF !low speed / high speed / rayleigh flow DO i = NbrOfParticle-PartIns+1,NbrOfParticle - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) - IF (PositionNbr .NE. 0) THEN - !-- 0a.: In case of side-normal velocities: calc n-/t-vectors at particle position, xi was saved in PartState(4:5) - IF (Species(iSpec)%Surfaceflux(iSF)%VeloIsNormal .AND. TriaSurfaceFlux) THEN - vec_nIn(1:3) = SurfMeshSubSideData(iSample,jSample,BCSideID)%vec_nIn(1:3) - vec_t1(1:3) = SurfMeshSubSideData(iSample,jSample,BCSideID)%vec_t1(1:3) - vec_t2(1:3) = SurfMeshSubSideData(iSample,jSample,BCSideID)%vec_t2(1:3) - ELSE IF (Species(iSpec)%Surfaceflux(iSF)%VeloIsNormal) THEN - CALL CalcNormAndTangBezier( nVec=vec_nIn(1:3),tang1=vec_t1(1:3),tang2=vec_t2(1:3) & - ,xi=PartState(4,PositionNbr),eta=PartState(5,PositionNbr),SideID=SideID ) - vec_nIn(1:3) = -vec_nIn(1:3) - END IF !VeloIsNormal - !-- 1.: determine zstar (initial generation of potentially too many RVu is for needed indentities of RVu used multiple times! - SELECT CASE(envelope) - CASE(0) - CALL RANDOM_NUMBER(RandVal1) - zstar = -SQRT(-LOG(RandVal1)) - CASE(1) - DO - CALL RANDOM_NUMBER(RandVal2) - zstar = -SQRT(a*a-LOG(RandVal2(1))) - IF ( -(a-zstar)/zstar .GT. RandVal2(2)) THEN + PositionNbr = GetNextFreePosition(i) + !-- 0a.: In case of side-normal velocities: calc n-/t-vectors at particle position, xi was saved in PartState(4:5) + IF (Species(iSpec)%Surfaceflux(iSF)%VeloIsNormal .AND. TriaSurfaceFlux) THEN + vec_nIn(1:3) = SurfMeshSubSideData(iSample,jSample,BCSideID)%vec_nIn(1:3) + vec_t1(1:3) = SurfMeshSubSideData(iSample,jSample,BCSideID)%vec_t1(1:3) + vec_t2(1:3) = SurfMeshSubSideData(iSample,jSample,BCSideID)%vec_t2(1:3) + ELSE IF (Species(iSpec)%Surfaceflux(iSF)%VeloIsNormal) THEN + CALL CalcNormAndTangBezier( nVec=vec_nIn(1:3),tang1=vec_t1(1:3),tang2=vec_t2(1:3) & + ,xi=PartState(4,PositionNbr),eta=PartState(5,PositionNbr),SideID=SideID ) + vec_nIn(1:3) = -vec_nIn(1:3) + END IF !VeloIsNormal + !-- 1.: determine zstar (initial generation of potentially too many RVu is for needed indentities of RVu used multiple times! + SELECT CASE(envelope) + CASE(0) + CALL RANDOM_NUMBER(RandVal1) + zstar = -SQRT(-LOG(RandVal1)) + CASE(1) + DO + CALL RANDOM_NUMBER(RandVal2) + zstar = -SQRT(a*a-LOG(RandVal2(1))) + IF ( -(a-zstar)/zstar .GT. RandVal2(2)) THEN + EXIT + END IF + END DO + CASE(2) + z = 0.5*(a-SQRT(a*a+2.)) + beta = a-(1.0-a)*(a-z) + DO + CALL RANDOM_NUMBER(RandVal3) + IF (EXP(-(beta*beta))/(EXP(-(beta*beta))+2.0*(a-z)*(a-beta)*EXP(-(z*z))).GT.RandVal3(1)) THEN + zstar=-SQRT(beta*beta-LOG(RandVal3(2))) + IF ( -(a-zstar)/zstar .GT. RandVal3(3)) THEN EXIT END IF - END DO - CASE(2) - z = 0.5*(a-SQRT(a*a+2.)) - beta = a-(1.0-a)*(a-z) - DO - CALL RANDOM_NUMBER(RandVal3) - IF (EXP(-(beta*beta))/(EXP(-(beta*beta))+2.0*(a-z)*(a-beta)*EXP(-(z*z))).GT.RandVal3(1)) THEN - zstar=-SQRT(beta*beta-LOG(RandVal3(2))) - IF ( -(a-zstar)/zstar .GT. RandVal3(3)) THEN - EXIT - END IF - ELSE - zstar=beta+(a-beta)*RandVal3(2) - IF ( (a-zstar)/(a-z)*EXP(z*z-(zstar*zstar)) .GT. RandVal3(3)) THEN - EXIT - END IF + ELSE + zstar=beta+(a-beta)*RandVal3(2) + IF ( (a-zstar)/(a-z)*EXP(z*z-(zstar*zstar)) .GT. RandVal3(3)) THEN + EXIT END IF - END DO - CASE(3) - DO - CALL RANDOM_NUMBER(RandVal3) - u = RandVal3(1) - IF ( a*SQRT(PI)/(a*SQRT(PI)+1+a*a) .GT. u) THEN + END IF + END DO + CASE(3) + DO + CALL RANDOM_NUMBER(RandVal3) + u = RandVal3(1) + IF ( a*SQRT(PI)/(a*SQRT(PI)+1+a*a) .GT. u) THEN ! IF (.NOT.DoZigguratSampling) THEN !polar method - IF (RandN_in_Mem) THEN !reusing second RandN form previous polar method - RandN = RandN_save - RandN_in_Mem=.FALSE. - ELSE - Velosq = 2 - DO WHILE ((Velosq .GE. 1.) .OR. (Velosq .EQ. 0.)) - CALL RANDOM_NUMBER(RandVal2) - Velo1 = 2.*RandVal2(1) - 1. - Velo2 = 2.*RandVal2(2) - 1. - Velosq = Velo1**2 + Velo2**2 - END DO - RandN = Velo1*SQRT(-2*LOG(Velosq)/Velosq) - RandN_save = Velo2*SQRT(-2*LOG(Velosq)/Velosq) - RandN_in_Mem=.TRUE. - END IF + IF (RandN_in_Mem) THEN !reusing second RandN form previous polar method + RandN = RandN_save + RandN_in_Mem=.FALSE. + ELSE + Velosq = 2 + DO WHILE ((Velosq .GE. 1.) .OR. (Velosq .EQ. 0.)) + CALL RANDOM_NUMBER(RandVal2) + Velo1 = 2.*RandVal2(1) - 1. + Velo2 = 2.*RandVal2(2) - 1. + Velosq = Velo1**2 + Velo2**2 + END DO + RandN = Velo1*SQRT(-2*LOG(Velosq)/Velosq) + RandN_save = Velo2*SQRT(-2*LOG(Velosq)/Velosq) + RandN_in_Mem=.TRUE. + END IF ! ELSE !ziggurat method ! RandN=rnor() ! END IF - zstar = -1./SQRT(2.)*ABS(RandN) - EXIT - ELSE IF ( (a*SQRT(PI)+1.)/(a*SQRT(PI)+1+a*a) .GT. u) THEN - zstar = -SQRT(-LOG(RandVal3(2))) + zstar = -1./SQRT(2.)*ABS(RandN) + EXIT + ELSE IF ( (a*SQRT(PI)+1.)/(a*SQRT(PI)+1+a*a) .GT. u) THEN + zstar = -SQRT(-LOG(RandVal3(2))) + EXIT + ELSE + zstar = (1.0-SQRT(RandVal3(2)))*a + IF (EXP(-(zstar*zstar)).GT.RandVal3(3)) THEN EXIT - ELSE - zstar = (1.0-SQRT(RandVal3(2)))*a - IF (EXP(-(zstar*zstar)).GT.RandVal3(3)) THEN - EXIT - END IF END IF - END DO - CASE(4) - DO - CALL RANDOM_NUMBER(RandVal3) - IF (1.0/(2.0*a*SQRT(PI)+1.0).GT.RandVal3(1)) THEN - zstar=-SQRT(-LOG(RandVal3(2))) - ELSE + END IF + END DO + CASE(4) + DO + CALL RANDOM_NUMBER(RandVal3) + IF (1.0/(2.0*a*SQRT(PI)+1.0).GT.RandVal3(1)) THEN + zstar=-SQRT(-LOG(RandVal3(2))) + ELSE ! IF (.NOT.DoZigguratSampling) THEN !polar method - IF (RandN_in_Mem) THEN !reusing second RandN form previous polar method - RandN = RandN_save - RandN_in_Mem=.FALSE. - ELSE - Velosq = 2 - DO WHILE ((Velosq .GE. 1.) .OR. (Velosq .EQ. 0.)) - CALL RANDOM_NUMBER(RandVal2) - Velo1 = 2.*RandVal2(1) - 1. - Velo2 = 2.*RandVal2(2) - 1. - Velosq = Velo1**2 + Velo2**2 - END DO - RandN = Velo1*SQRT(-2*LOG(Velosq)/Velosq) - RandN_save = Velo2*SQRT(-2*LOG(Velosq)/Velosq) - RandN_in_Mem=.TRUE. - END IF + IF (RandN_in_Mem) THEN !reusing second RandN form previous polar method + RandN = RandN_save + RandN_in_Mem=.FALSE. + ELSE + Velosq = 2 + DO WHILE ((Velosq .GE. 1.) .OR. (Velosq .EQ. 0.)) + CALL RANDOM_NUMBER(RandVal2) + Velo1 = 2.*RandVal2(1) - 1. + Velo2 = 2.*RandVal2(2) - 1. + Velosq = Velo1**2 + Velo2**2 + END DO + RandN = Velo1*SQRT(-2*LOG(Velosq)/Velosq) + RandN_save = Velo2*SQRT(-2*LOG(Velosq)/Velosq) + RandN_in_Mem=.TRUE. + END IF ! ELSE !ziggurat method ! RandN=rnor() ! END IF - zstar = 1./SQRT(2.)*RandN - END IF - IF ( (a-zstar)/a .GT. RandVal3(3)) THEN - EXIT - END IF - END DO - CASE DEFAULT - CALL abort(__STAMP__,'ERROR in SurfaceFlux: Wrong envelope in SetSurfacefluxVelocities!') - END SELECT - !-- 2.: sample normal directions and build complete velo-vector - Vec3D(1:3) = vec_nIn(1:3) * SQRT(2.*BoltzmannConst*T/Species(iSpec)%MassIC)*(a-zstar) + zstar = 1./SQRT(2.)*RandN + END IF + IF ( (a-zstar)/a .GT. RandVal3(3)) THEN + EXIT + END IF + END DO + CASE DEFAULT + CALL abort(__STAMP__,'ERROR in SurfaceFlux: Wrong envelope in SetSurfacefluxVelocities!') + END SELECT + !-- 2.: sample normal directions and build complete velo-vector + Vec3D(1:3) = vec_nIn(1:3) * SQRT(2.*BoltzmannConst*T/Species(iSpec)%MassIC)*(a-zstar) ! IF (.NOT.DoZigguratSampling) THEN !polar method - Velosq = 2 - DO WHILE ((Velosq .GE. 1.) .OR. (Velosq .EQ. 0.)) - CALL RANDOM_NUMBER(RandVal2) - Velo1 = 2.*RandVal2(1) - 1. - Velo2 = 2.*RandVal2(2) - 1. - Velosq = Velo1**2 + Velo2**2 - END DO - Velo1 = Velo1*SQRT(-2*LOG(Velosq)/Velosq) - Velo2 = Velo2*SQRT(-2*LOG(Velosq)/Velosq) + Velosq = 2 + DO WHILE ((Velosq .GE. 1.) .OR. (Velosq .EQ. 0.)) + CALL RANDOM_NUMBER(RandVal2) + Velo1 = 2.*RandVal2(1) - 1. + Velo2 = 2.*RandVal2(2) - 1. + Velosq = Velo1**2 + Velo2**2 + END DO + Velo1 = Velo1*SQRT(-2*LOG(Velosq)/Velosq) + Velo2 = Velo2*SQRT(-2*LOG(Velosq)/Velosq) ! ELSE !ziggurat method ! Velo1=rnor() ! Velo2=rnor() ! END IF - Vec3D(1:3) = Vec3D(1:3) + vec_t1(1:3) * ( Velo_t1+Velo1*SQRT(BoltzmannConst*T/Species(iSpec)%MassIC) ) - Vec3D(1:3) = Vec3D(1:3) + vec_t2(1:3) * ( Velo_t2+Velo2*SQRT(BoltzmannConst*T/Species(iSpec)%MassIC) ) - PartState(4:6,PositionNbr) = Vec3D(1:3) - ELSE !PositionNbr .EQ. 0 - CALL abort(__STAMP__,'PositionNbr .EQ. 0!') - END IF !PositionNbr .NE. 0 + Vec3D(1:3) = Vec3D(1:3) + vec_t1(1:3) * ( Velo_t1+Velo1*SQRT(BoltzmannConst*T/Species(iSpec)%MassIC) ) + Vec3D(1:3) = Vec3D(1:3) + vec_t2(1:3) * ( Velo_t2+Velo2*SQRT(BoltzmannConst*T/Species(iSpec)%MassIC) ) + PartState(4:6,PositionNbr) = Vec3D(1:3) END DO !i = ...NbrOfParticle CASE DEFAULT CALL abort(__STAMP__,'ERROR in SurfaceFlux: Wrong velocity distribution!') @@ -1457,14 +1467,12 @@ SUBROUTINE SetSurfacefluxVelocities(iSpec,iSF,iSample,jSample,iSide,BCSideID,Sid IF(UseRotRefFrame) THEN DO i = NbrOfParticle-PartIns+1,NbrOfParticle - PositionNbr = PDM%nextFreePosition(i+PDM%CurrentNextFreePosition) - IF (PositionNbr.GT.0) THEN - ! Detect if particle is within a RotRefDomain - PDM%InRotRefFrame(PositionNbr) = InRotRefFrameCheck(PositionNbr) - ! Initialize velocity in the rotational frame of reference - IF(PDM%InRotRefFrame(PositionNbr)) THEN - PartVeloRotRef(1:3,PositionNbr) = PartState(4:6,PositionNbr) - CROSS(RotRefFrameOmega(1:3),PartState(1:3,PositionNbr)) - END IF + PositionNbr = GetNextFreePosition(i) + ! Detect if particle is within a RotRefDomain + PDM%InRotRefFrame(PositionNbr) = InRotRefFrameCheck(PositionNbr) + ! Initialize velocity in the rotational frame of reference + IF(PDM%InRotRefFrame(PositionNbr)) THEN + PartVeloRotRef(1:3,PositionNbr) = PartState(4:6,PositionNbr) - CROSS(RotRefFrameOmega(1:3),PartState(1:3,PositionNbr)) END IF END DO END IF diff --git a/src/particles/emission/particle_surface_flux_init.f90 b/src/particles/emission/particle_surface_flux_init.f90 index 3dc9f6fd1..0ae442262 100644 --- a/src/particles/emission/particle_surface_flux_init.f90 +++ b/src/particles/emission/particle_surface_flux_init.f90 @@ -134,12 +134,12 @@ SUBROUTINE InitializeParticleSurfaceflux() USE MOD_Particle_Vars ,ONLY: Species, nSpecies, DoSurfaceFlux USE MOD_Particle_Vars ,ONLY: UseCircularInflow, DoForceFreeSurfaceFlux USE MOD_Particle_Vars ,ONLY: VarTimeStep -USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptive +USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptiveBC USE MOD_Restart_Vars ,ONLY: DoRestart, RestartTime USE MOD_DSMC_Vars ,ONLY: AmbiPolarSFMapping, DSMC, useDSMC +USE MOD_Particle_Vars ,ONLY: Symmetry #if USE_MPI USE MOD_Particle_Vars ,ONLY: DoPoissonRounding, DoTimeDepInflow -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI #endif /*USE_MPI*/ #ifdef CODE_ANALYZE USE MOD_Particle_Vars ,ONLY: CountCircInflowType @@ -173,7 +173,7 @@ SUBROUTINE InitializeParticleSurfaceflux() CALL BCSurfMeshSideAreasandNormals() UseCircularInflow=.FALSE. -UseAdaptive=.FALSE. +UseAdaptiveBC=.FALSE. MaxSurfacefluxBCs=0 nDataBC=0 DoSurfaceFlux=.FALSE. @@ -182,8 +182,8 @@ SUBROUTINE InitializeParticleSurfaceflux() CALL ReadInAndPrepareSurfaceFlux(MaxSurfacefluxBCs, nDataBC) #if USE_MPI -CALL MPI_ALLREDUCE(MPI_IN_PLACE,DoPoissonRounding,1,MPI_LOGICAL,MPI_LAND,PartMPI%COMM,iError) !set T if this is for all procs -CALL MPI_ALLREDUCE(MPI_IN_PLACE,DoTimeDepInflow,1,MPI_LOGICAL,MPI_LAND,PartMPI%COMM,iError) !set T if this is for all procs +CALL MPI_ALLREDUCE(MPI_IN_PLACE,DoPoissonRounding,1,MPI_LOGICAL,MPI_LAND,MPI_COMM_PICLAS,iError) !set T if this is for all procs +CALL MPI_ALLREDUCE(MPI_IN_PLACE,DoTimeDepInflow,1,MPI_LOGICAL,MPI_LAND,MPI_COMM_PICLAS,iError) !set T if this is for all procs #endif /*USE_MPI*/ CALL CreateSideListAndFinalizeAreasSurfFlux(nDataBC, BCdata_auxSFTemp) @@ -253,7 +253,7 @@ SUBROUTINE InitializeParticleSurfaceflux() IF(.NOT.Species(iSpec)%Surfaceflux(iSF)%CircularInflow) THEN totalAreaSF_global = 0.0 CALL MPI_ALLREDUCE(Species(iSpec)%Surfaceflux(iSF)%totalAreaSF,totalAreaSF_global,1, & - MPI_DOUBLE_PRECISION,MPI_SUM,PartMPI%COMM,IERROR) + MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_PICLAS,IERROR) Species(iSpec)%Surfaceflux(iSF)%totalAreaSF = totalAreaSF_global END IF #endif @@ -321,6 +321,7 @@ SUBROUTINE InitializeParticleSurfaceflux() IF(Species(iSpec)%Surfaceflux(iSF)%Adaptive) THEN IF(Species(iSpec)%Surfaceflux(iSF)%AdaptiveType.EQ.4) THEN currentBC = Species(iSpec)%Surfaceflux(iSF)%BC + IF(Symmetry%Axisymmetric) CALL abort(__STAMP__, 'ERROR: AdaptiveType = 4 is not implemented with axisymmetric simulations!') ! Weighting factor to account for a ALLOCATE(Species(iSpec)%Surfaceflux(iSF)%ConstMassflowWeight(1:SurfFluxSideSize(1),1:SurfFluxSideSize(2), & 1:BCdata_auxSF(currentBC)%SideNumber)) @@ -329,6 +330,7 @@ SUBROUTINE InitializeParticleSurfaceflux() IF(ALMOSTEQUAL(Species(iSpec)%Surfaceflux(iSF)%AdaptiveMassflow,0.)) CALL CalcConstMassflowWeightForZeroMassFlow(iSpec,iSF) ! Circular inflow in combination with AdaptiveType = 4 requires the partial circle area per tria side IF(Species(iSpec)%Surfaceflux(iSF)%CircularInflow) THEN + IF(Symmetry%Axisymmetric) CALL abort(__STAMP__, 'ERROR: Circular inflow is not implemented with axisymmetric simulations!') ALLOCATE(Species(iSpec)%Surfaceflux(iSF)%CircleAreaPerTriaSide(1:SurfFluxSideSize(1),1:SurfFluxSideSize(2), & 1:BCdata_auxSF(currentBC)%SideNumber)) Species(iSpec)%Surfaceflux(iSF)%CircleAreaPerTriaSide = 0.0 @@ -340,7 +342,7 @@ SUBROUTINE InitializeParticleSurfaceflux() END DO ! iSpec=1,nSpecies #if USE_MPI -CALL MPI_ALLREDUCE(MPI_IN_PLACE,DoSurfaceFlux,1,MPI_LOGICAL,MPI_LOR,PartMPI%COMM,iError) !set T if at least 1 proc have SFs +CALL MPI_ALLREDUCE(MPI_IN_PLACE,DoSurfaceFlux,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_PICLAS,iError) !set T if at least 1 proc have SFs #endif /*USE_MPI*/ IF (.NOT.DoSurfaceFlux) THEN !-- no SFs defined LBWRITE(*,*) 'WARNING: No Sides for SurfacefluxBCs found! DoSurfaceFlux is now disabled!' @@ -383,10 +385,10 @@ SUBROUTINE ReadInAndPrepareSurfaceFlux(MaxSurfacefluxBCs, nDataBC) USE MOD_ReadInTools USE MOD_Globals_Vars ,ONLY: BoltzmannConst, Pi USE MOD_Particle_Vars ,ONLY: nSpecies, Species, UseVarTimeStep, VarTimeStep, DoPoissonRounding, DoTimeDepInflow -USE MOD_Particle_Vars ,ONLY: Symmetry, UseCircularInflow -USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptive +USE MOD_Particle_Vars ,ONLY: UseCircularInflow +USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptiveBC USE MOD_Particle_Boundary_Vars ,ONLY: PartBound,nPartBound -USE MOD_DSMC_Vars ,ONLY: useDSMC, BGGas +USE MOD_DSMC_Vars ,ONLY: useDSMC, BGGas, RadialWeighting USE MOD_Particle_Surfaces_Vars ,ONLY: BCdata_auxSF, BezierSampleN, TriaSurfaceFlux USE MOD_Particle_Tracking_Vars ,ONLY: TrackingMethod USE MOD_Mesh_Vars ,ONLY: NGeo @@ -431,6 +433,9 @@ SUBROUTINE ReadInAndPrepareSurfaceFlux(MaxSurfacefluxBCs, nDataBC) SF%BC = GETINT('Part-Species'//TRIM(hilf2)//'-BC') ! Sanity check: BC index must be within the number of defined particle boundary conditions IF (SF%BC.LT.1 .OR. SF%BC.GT.nPartBound) CALL abort(__STAMP__, 'SurfacefluxBCs must be between 1 and nPartBound!') + ! Default surface flux type (constant particle number per side) + SF%Type = 0 + SF%AdaptiveType = 0 ! Initialize SF-specific variables WRITE(UNIT=hilf2,FMT='(I0)') iSF hilf2=TRIM(hilf)//'-Surfaceflux'//TRIM(hilf2) @@ -544,17 +549,20 @@ SUBROUTINE ReadInAndPrepareSurfaceFlux(MaxSurfacefluxBCs, nDataBC) ELSE SF%ARM_DmaxSampleN = 0 END IF + ! === Set the surface flux type + IF(DoPoissonRounding) SF%Type = 3 + IF(DoTimeDepInflow) SF%Type = 4 + IF(RadialWeighting%DoRadialWeighting) SF%Type = 2 ! === ADAPTIVE BC ============================================================================================================== SF%Adaptive = GETLOGICAL('Part-Species'//TRIM(hilf2)//'-Adaptive') IF(SF%Adaptive) THEN - DoPoissonRounding = .TRUE. - UseAdaptive = .TRUE. + UseAdaptiveBC = .TRUE. + SF%Type = 1 IF(TrackingMethod.EQ.REFMAPPING) THEN CALL abort(__STAMP__,'ERROR: Adaptive surface flux boundary conditions are not implemented with RefMapping!') END IF - IF((Symmetry%Order.LE.2).OR.(UseVarTimeStep.AND..NOT.VarTimeStep%UseDistribution)) THEN - CALL abort(__STAMP__& - ,'ERROR: Adaptive surface flux boundary conditions are not implemented with 2D/axisymmetric or variable time step!') + IF(UseVarTimeStep.AND..NOT.VarTimeStep%UseDistribution) THEN + CALL abort(__STAMP__,'ERROR: Adaptive surface flux boundary conditions are not implemented with variable time step!') END IF SF%AdaptiveType = GETINT('Part-Species'//TRIM(hilf2)//'-Adaptive-Type') SELECT CASE(SF%AdaptiveType) @@ -581,8 +589,6 @@ SUBROUTINE ReadInAndPrepareSurfaceFlux(MaxSurfacefluxBCs, nDataBC) ,'ERROR in adaptive surface flux: using a reflective BC without circularInflow is only allowed for Type 4!') END IF END IF - ELSE - SF%AdaptiveType = 0 END IF ! === THERMIONIC EMISSION ====================================================================================================== SF%ThermionicEmission = GETLOGICAL('Part-Species'//TRIM(hilf2)//'-ThermionicEmission') @@ -629,9 +635,8 @@ SUBROUTINE BCSurfMeshSideAreasandNormals() iLocSide = SideToElem(S2E_LOC_SIDE_ID,BCSideID) SideID=GetGlobalNonUniqueSideID(offsetElem+ElemID,iLocSide) IF (TriaSurfaceFlux) THEN - IF (SurfFluxSideSize(1).NE.1 .OR. SurfFluxSideSize(2).NE.2) CALL abort(& -__STAMP__& -, 'SurfFluxSideSize must be 1,2 for TriaSurfaceFlux!') + IF (SurfFluxSideSize(1).NE.1 .OR. SurfFluxSideSize(2).NE.2) CALL abort(__STAMP__,& + 'SurfFluxSideSize must be 1,2 for TriaSurfaceFlux!') DO jSample=1,SurfFluxSideSize(2); DO iSample=1,SurfFluxSideSize(1) CALL CalcNormAndTangTriangle(SideID=SideID,nVec=tmp_Vec_nOut(:,iSample,jSample) & ,tang1=tmp_Vec_t1(:,iSample,jSample) & @@ -641,9 +646,8 @@ SUBROUTINE BCSurfMeshSideAreasandNormals() SurfMeshSideAreas(BCSideID)=SurfMeshSideAreas(BCSideID)+tmp_SubSideAreas(iSample,jSample) END DO; END DO ELSE - IF (ANY(SurfFluxSideSize.NE.BezierSampleN)) CALL abort(& -__STAMP__& -, 'SurfFluxSideSize must be BezierSampleN,BezierSampleN for .NOT.TriaSurfaceFlux!') + IF (ANY(SurfFluxSideSize.NE.BezierSampleN)) CALL abort(__STAMP__,& + 'SurfFluxSideSize must be BezierSampleN,BezierSampleN for .NOT.TriaSurfaceFlux!') CALL GetBezierSampledAreas(SideID=SideID & ,BezierSampleN=BezierSampleN & ,SurfMeshSubSideAreas=tmp_SubSideAreas & @@ -695,9 +699,6 @@ SUBROUTINE CreateSideListAndFinalizeAreasSurfFlux(nDataBC, BCdata_auxSFTemp) USE MOD_DSMC_Symmetry ,ONLY: DSMC_1D_CalcSymmetryArea, DSMC_2D_CalcSymmetryArea, DSMC_2D_CalcSymmetryAreaSubSides USE MOD_DSMC_Vars ,ONLY: RadialWeighting USE MOD_Particle_Surfaces ,ONLY: CalcNormAndTangTriangle -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -872,7 +873,7 @@ SUBROUTINE CreateSideListAndFinalizeAreasSurfFlux(nDataBC, BCdata_auxSFTemp) DO iPartBound=1,nPartBound areasLoc(iPartBound)=BCdata_auxSF(iPartBound)%LocalArea END DO - CALL MPI_ALLREDUCE(areasLoc,areasGlob,nPartBound,MPI_DOUBLE_PRECISION,MPI_SUM,PartMPI%COMM,IERROR) + CALL MPI_ALLREDUCE(areasLoc,areasGlob,nPartBound,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_PICLAS,IERROR) #endif DO iPartBound=1,nPartBound #if USE_MPI @@ -985,8 +986,7 @@ SUBROUTINE InitVolumeFlowRate(iSpec, iSF, iSide, tmp_SubSideAreas, BCdata_auxSFT !-- compute total volume flow rate through surface SELECT CASE(TRIM(Species(iSpec)%Surfaceflux(iSF)%velocityDistribution)) CASE('constant') - vSF = Species(iSpec)%Surfaceflux(iSF)%VeloIC * projFak ! Velo proj. to inwards normal - nVFR = MAX(tmp_SubSideAreas(iSample,jSample) * vSF,0.) ! VFR proj. to inwards normal (only positive parts!) + vSF = MAX(Species(iSpec)%Surfaceflux(iSF)%VeloIC * projFak,0.) ! VFR proj. to inwards normal (only positive parts!) CASE('maxwell','maxwell_lpn') IF ( ALMOSTEQUAL(v_thermal,0.)) THEN CALL abort(__STAMP__,' ERROR in SurfaceFlux: Calculated thermal velocity is zero! Temperature input might be missing (-MWTemperatureIC) ') @@ -997,26 +997,27 @@ SUBROUTINE InitVolumeFlowRate(iSpec, iSF, iSide, tmp_SubSideAreas, BCdata_auxSFT ELSE vSF = v_thermal / (2.0*SQRT(PI)) ! mean flux velocity through normal sub-face END IF - ! Calculate the volume flow rate. In case of an emission current and mass flow, it contains only the area - IF(Species(iSpec)%Surfaceflux(iSF)%UseEmissionCurrent.OR.Species(iSpec)%Surfaceflux(iSF)%UseMassflow) THEN - nVFR = tmp_SubSideAreas(iSample,jSample) ! Area - ! vSF set to 1 to allow the utilization with radial weighting (untested) - vSF = 1. - ELSE - nVFR = tmp_SubSideAreas(iSample,jSample) * vSF ! VFR projected to inwards normal of sub-side - END IF - IF(RadialWeighting%DoRadialWeighting) THEN - nVFR = nVFR / BCdata_auxSFTemp(currentBC)%WeightingFactor(iSide) - DO iSub = 1, RadialWeighting%nSubSides - IF(ABS(BCdata_auxSFTemp(currentBC)%SubSideWeight(iSide,iSub)).GT.0.)THEN - Species(iSpec)%Surfaceflux(iSF)%nVFRSub(iSide,iSub) = BCdata_auxSFTemp(currentBC)%SubSideArea(iSide,iSub) & - * vSF / BCdata_auxSFTemp(currentBC)%SubSideWeight(iSide,iSub) - END IF - END DO - END IF CASE DEFAULT CALL abort(__STAMP__, 'ERROR in SurfaceFlux: Wrong velocity distribution!') END SELECT + ! Calculate the volume flow rate. In case of an emission current and mass flow, it contains only the area + IF(Species(iSpec)%Surfaceflux(iSF)%UseEmissionCurrent .OR. Species(iSpec)%Surfaceflux(iSF)%UseMassflow .OR. & + Species(iSpec)%Surfaceflux(iSF)%Adaptive) THEN + nVFR = tmp_SubSideAreas(iSample,jSample) ! Area + ! vSF set to 1 to allow the utilization with radial weighting (untested) + vSF = 1. + ELSE + nVFR = tmp_SubSideAreas(iSample,jSample) * vSF ! VFR projected to inwards normal of sub-side + END IF + IF(RadialWeighting%DoRadialWeighting) THEN + nVFR = nVFR / BCdata_auxSFTemp(currentBC)%WeightingFactor(iSide) + DO iSub = 1, RadialWeighting%nSubSides + IF(ABS(BCdata_auxSFTemp(currentBC)%SubSideWeight(iSide,iSub)).GT.0.)THEN + Species(iSpec)%Surfaceflux(iSF)%nVFRSub(iSide,iSub) = BCdata_auxSFTemp(currentBC)%SubSideArea(iSide,iSub) & + * vSF / BCdata_auxSFTemp(currentBC)%SubSideWeight(iSide,iSub) + END IF + END DO + END IF IF (Species(iSpec)%Surfaceflux(iSF)%CircularInflow) THEN ! Check whether cell is completely outside of the circular inflow region and set the volume flow rate to zero IF (Species(iSpec)%Surfaceflux(iSF)%SurfFluxSideRejectType(iSide).EQ.1) nVFR = 0. @@ -1049,9 +1050,6 @@ SUBROUTINE InitReduceNoiseSF(iSpec, iSF) ! MODULES USE MOD_Globals USE MOD_Particle_Vars ,ONLY: Species -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -1073,9 +1071,9 @@ SUBROUTINE InitReduceNoiseSF(iSpec, iSF) END IF !MPIroot #if USE_MPI CALL MPI_GATHER(Species(iSpec)%Surfaceflux(iSF)%VFR_total,1,MPI_DOUBLE_PRECISION & - ,Species(iSpec)%Surfaceflux(iSF)%VFR_total_allProcs,1,MPI_DOUBLE_PRECISION,0,PartMPI%COMM,iError) + ,Species(iSpec)%Surfaceflux(iSF)%VFR_total_allProcs,1,MPI_DOUBLE_PRECISION,0,MPI_COMM_PICLAS,iError) IF(MPIroot)THEN - DO iProc=0,PartMPI%nProcs-1 + DO iProc=0,nProcessors-1 Species(iSpec)%Surfaceflux(iSF)%VFR_total_allProcsTotal = Species(iSpec)%Surfaceflux(iSF)%VFR_total_allProcsTotal & + Species(iSpec)%Surfaceflux(iSF)%VFR_total_allProcs(iProc) END DO @@ -1242,11 +1240,12 @@ SUBROUTINE ReadInThermionicEmission(iSpec,iSF) ! Consider influence of electric field on the material work function (Schottky effect) SF%SchottkyEffectTE = GETLOGICAL('Part-Species'//TRIM(help2)//'-ThermionicEmission-SchottkyEffect') -#if !(USE_HDG) IF(SF%SchottkyEffectTE) THEN + SF%Type = 5 +#if !(USE_HDG) CALL abort(__STAMP__,'ERROR in Surface Flux: Thermionic emission with Schottky effect requires an electric field!') -END IF #endif +END IF ! Material-specific work function read-in in eV and converted to K SF%WorkFunctionTE = GETREAL('Part-Species'//TRIM(help2)//'-ThermionicEmission-WorkFunction') * eV2Joule ! Material-specific constant read-in in A/(cm^2 K^2) and converted to m^2 diff --git a/src/particles/emission/particle_surface_flux_vars.f90 b/src/particles/emission/particle_surface_flux_vars.f90 index da5d51d5f..87990da63 100644 --- a/src/particles/emission/particle_surface_flux_vars.f90 +++ b/src/particles/emission/particle_surface_flux_vars.f90 @@ -39,6 +39,13 @@ MODULE MOD_Particle_SurfaceFlux_Vars TYPE typeSurfaceflux INTEGER :: BC ! PartBound to be emitted from + INTEGER :: Type ! Type set based on the read-in parameters + ! 0: Standard surface flux + ! 1: Adaptive surface flux (includes RadialWeighting) + ! 2: Radial weighting in axisymmetric simulations + ! 3: DoPoissonRounding .AND. .NOT.DoTimeDepInflow + ! 4: DoTimeDepInflow + ! 5: Thermionic emission with Schottky effect (requires HDG) CHARACTER(30) :: velocityDistribution ! specifying keyword for velocity distribution REAL :: VeloIC ! velocity for initial Data REAL :: VeloVecIC(3) ! normalized velocity vector diff --git a/src/particles/fp_flow/fpflow_colloperator.f90 b/src/particles/fp_flow/fpflow_colloperator.f90 index 31557eea9..3918580c3 100644 --- a/src/particles/fp_flow/fpflow_colloperator.f90 +++ b/src/particles/fp_flow/fpflow_colloperator.f90 @@ -51,7 +51,6 @@ SUBROUTINE FP_CollisionOperator(iPartIndx_Node, nPart, NodeVolume) USE MOD_DSMC_Vars ,ONLY: CollInf, RadialWeighting USE Ziggurat USE MOD_Particle_Analyze_Tools ,ONLY: CalcTVibPoly -USE MOD_BGK_CollOperator ,ONLY: CalcTEquiPoly, CalcTEqui USE MOD_part_tools ,ONLY: GetParticleWeight ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -186,7 +185,7 @@ SUBROUTINE FP_CollisionOperator(iPartIndx_Node, nPart, NodeVolume) nXiVibDOF = PolyatomMolDSMC(iPolyatMole)%VibDOF ALLOCATE(Xi_vib_DOF(nXiVibDOF)) Xi_vib_DOF(:) = 0. - TVib = CalcTVibPoly(Evib/totalWeight, 1) + TVib = CalcTVibPoly(Evib/totalWeight + SpecDSMC(1)%EZeroPoint, 1) IF (TVib.GT.0.0) THEN DO iDOF = 1, PolyatomMolDSMC(iPolyatMole)%VibDOF Xi_vib = Xi_vib + 2.*PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF)/TVib & @@ -703,4 +702,275 @@ SUBROUTINE FP_CollisionOperator(iPartIndx_Node, nPart, NodeVolume) END SUBROUTINE FP_CollisionOperator +SUBROUTINE CalcTEqui(nPart, CellTemp, TRot, TVib, Xi_Vib, Xi_Vib_old, RotExp, VibExp, & + TEqui, rotrelaxfreq, vibrelaxfreq, dtCell, DoVibRelaxIn) +!=================================================================================================================================== +! Calculation of the vibrational temperature (zero-point search) for non-polyatomic molecules for Fokker-Planck +!=================================================================================================================================== +! MODULES +USE MOD_DSMC_Vars, ONLY: SpecDSMC +USE MOD_BGK_Vars, ONLY: BGKDoVibRelaxation +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +REAL, INTENT(IN) :: CellTemp, TRot, TVib, Xi_Vib_old, rotrelaxfreq, vibrelaxfreq, dtCell +INTEGER, INTENT(IN) :: nPart +LOGICAL, OPTIONAL, INTENT(IN) :: DoVibRelaxIn +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +REAL, INTENT(OUT) :: Xi_vib, TEqui, RotExp, VibExp +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +REAL :: TEqui_Old, betaR, betaV, RotFrac, VibFrac, TEqui_Old2 +REAL :: eps_prec=1.0E-0 +REAL :: correctFac, correctFacRot, maxexp !, Xi_rel +LOGICAL :: DoVibRelax +!=================================================================================================================================== +IF (PRESENT(DoVibRelaxIn)) THEN + DoVibRelax = DoVibRelaxIn +ELSE + DoVibRelax = BGKDoVibRelaxation +END IF +maxexp = LOG(HUGE(maxexp)) +! Xi_rel = 2.*(2. - CollInf%omega(1,1)) +! correctFac = 1. + (2.*SpecDSMC(1)%CharaTVib / (CellTemp*(EXP(SpecDSMC(1)%CharaTVib / CellTemp)-1.)))**(2.) & +! * EXP(SpecDSMC(1)%CharaTVib /CellTemp) / (2.*Xi_rel) +! correctFacRot = 1. + 2./Xi_rel + +correctFac = 1. +correctFacRot = 1. +RotExp = exp(-rotrelaxfreq*dtCell/correctFacRot) +RotFrac = nPart*(1.-RotExp) +IF(DoVibRelax) THEN + VibExp = exp(-vibrelaxfreq*dtCell/correctFac) + VibFrac = nPart*(1.-VibExp) +ELSE + VibExp = 0.0 + VibFrac = 0.0 + Xi_vib = 0.0 +END IF +TEqui_Old = 0.0 +TEqui = (3.*(nPart-1.)*CellTemp+2.*RotFrac*TRot+Xi_Vib_old*VibFrac*TVib)/(3.*(nPart-1.)+2.*RotFrac+Xi_Vib_old*VibFrac) +DO WHILE ( ABS( TEqui - TEqui_Old ) .GT. eps_prec ) + IF (ABS(TRot-TEqui).LT.1E-3) THEN + RotExp = exp(-rotrelaxfreq*dtCell/correctFacRot) + ELSE + betaR = ((TRot-CellTemp)/(TRot-TEqui))*rotrelaxfreq*dtCell/correctFacRot + IF (-betaR.GT.0.0) THEN + RotExp = 0. + ELSE IF (betaR.GT.maxexp) THEN + RotExp = 0. + ELSE + RotExp = exp(-betaR) + END IF + END IF + RotFrac = nPart*(1.-RotExp) + IF(DoVibRelax) THEN + IF (ABS(TVib-TEqui).LT.1E-3) THEN + VibExp = exp(-vibrelaxfreq*dtCell/correctFac) + ELSE + betaV = ((TVib-CellTemp)/(TVib-TEqui))*vibrelaxfreq*dtCell/correctFac + IF (-betaV.GT.0.0) THEN + VibExp = 0. + ELSE IF (betaV.GT.maxexp) THEN + VibExp = 0. + ELSE + VibExp = exp(-betaV) + END IF + END IF + IF ((SpecDSMC(1)%CharaTVib/TEqui).GT.maxexp) THEN + Xi_Vib = 0.0 + ELSE + Xi_vib = 2.*SpecDSMC(1)%CharaTVib/TEqui/(EXP(SpecDSMC(1)%CharaTVib/TEqui)-1.) + END IF + VibFrac = nPart*(1.-VibExp) + END IF + TEqui_Old = TEqui + TEqui_Old2 = TEqui + TEqui = (3.*(nPart-1.)*CellTemp+2.*RotFrac*TRot+Xi_Vib_old*VibFrac*TVib)/(3.*(nPart-1.)+2.*RotFrac+Xi_Vib*VibFrac) + IF(DoVibRelax) THEN + DO WHILE( ABS( TEqui - TEqui_Old2 ) .GT. eps_prec ) + TEqui =(TEqui + TEqui_Old2)*0.5 + IF ((SpecDSMC(1)%CharaTVib/TEqui).GT.maxexp) THEN + Xi_Vib = 0.0 + ELSE + Xi_vib = 2.*SpecDSMC(1)%CharaTVib/TEqui/(EXP(SpecDSMC(1)%CharaTVib/TEqui)-1.) + END IF + TEqui_Old2 = TEqui + TEqui = (3.*(nPart-1.)*CellTemp+2.*RotFrac*TRot+Xi_Vib_old*VibFrac*TVib) / (3.*(nPart-1.)+2.*RotFrac+Xi_vib*VibFrac) + END DO + END IF +END DO + +END SUBROUTINE CalcTEqui + + +SUBROUTINE CalcTEquiPoly(nPart, CellTemp, TRot, TVib, nXiVibDOF, Xi_Vib_DOF, Xi_Vib_old, RotExp, VibExp, TEqui, rotrelaxfreq, vibrelaxfreq, & + dtCell, DoVibRelaxIn) +!=================================================================================================================================== +! Calculation of the vibrational temperature (zero-point search) for polyatomic molecules +!=================================================================================================================================== +! MODULES +USE MOD_DSMC_Vars, ONLY: SpecDSMC, PolyatomMolDSMC +USE MOD_BGK_Vars, ONLY: BGKDoVibRelaxation +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +REAL, INTENT(IN) :: CellTemp, TRot, TVib, Xi_Vib_old, rotrelaxfreq, vibrelaxfreq +INTEGER, INTENT(IN) :: nPart,nXiVibDOF +REAL, INTENT(IN) :: dtCell +LOGICAL, OPTIONAL, INTENT(IN) :: DoVibRelaxIn +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +REAL, INTENT(OUT) :: Xi_vib_DOF(nXiVibDOF), TEqui, RotExp, VibExp +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +REAL :: TEqui_Old, betaR, betaV, RotFrac, VibFrac, Xi_Rot, TEqui_Old2, exparg +REAL :: eps_prec=1.0 +REAL :: correctFac, correctFacRot +INTEGER :: iDOF, iPolyatMole +LOGICAL :: DoVibRelax +!=================================================================================================================================== +IF (PRESENT(DoVibRelaxIn)) THEN + DoVibRelax = DoVibRelaxIn +ELSE + DoVibRelax = BGKDoVibRelaxation +END IF + +! rotational degrees of freedom of polyatomic molecule +Xi_Rot = SpecDSMC(1)%Xi_Rot +iPolyatMole = SpecDSMC(1)%SpecToPolyArray + +! Xi_rel = 2.*(2. - CollInf%omega(1,1)) +! correctFac = 0.0 +! DO iDOF = 1, PolyatomMolDSMC(iPolyatMole)%VibDOF +! correctFac = correctFac & +! + (2.*PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF) / (CellTemp & +! *(EXP(PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF) / CellTemp)-1.)))**(2.) & +! * EXP(PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF) / CellTemp) / 2. +! END DO +! correctFac = 1. + correctFac/Xi_rel +! correctFacRot = 1. + Xi_Rot/Xi_rel + +correctFac = 1. +correctFacRot = 1. + +! Calculate number of rotational relaxing molecules with number of molecules * probability of relaxation +! P = 1 - exp(-nu*dt) with relaxation frequency nu and timestep dt +RotExp = exp(-rotrelaxfreq*dtCell/correctFacRot) +RotFrac = nPart*(1.-RotExp) +! Calculate number of vibrational relaxing molecules if enabled with number of molecules * probability of relaxation +! P = 1 - exp(-nu*dt) with relaxation frequency nu and timestep dt +IF(DoVibRelax) THEN + VibExp = exp(-vibrelaxfreq*dtCell/correctFac) + VibFrac = nPart*(1.-VibExp) +ELSE + VibExp = 0.0 + VibFrac = 0.0 + Xi_vib_DOF = 0.0 +END IF +TEqui_Old = 0.0 +! M. Pfeiffer et. al., "Extension of Particle-based BGK Models to Polyatomic Species in Hypersonic Flow around a Flat-faced +! Cylinder", AIP Conference Proceedings 2132, 100001 (2019) +! Solving of equation system for TEqui and betaR and betaV +TEqui = (3.*(nPart-1.)*CellTemp+2.*RotFrac*TRot+Xi_Vib_old*VibFrac*TVib)/(3.*(nPart-1.)+2.*RotFrac+Xi_Vib_old*VibFrac) +! Required condition of Landau-Teller relaxation not fulfilled --> relaxation probabilities of rotation and vibration are +! corrected with a parameter beta for rotation and vibration as suggested by Burt: +! J. Burt and I. Boyd, “Evaluation of a particle method for the ellipsoidal statistical Bhatnagar-Gross-Krook equation”, +! 44th AIAA Aerospace Sciences Meeting and Exhibit (AIAA, 2006), p. 989 +! Solving of equation system until accuracy eps_prec is reached +DO WHILE ( ABS( TEqui - TEqui_Old ) .GT. eps_prec ) + ! if difference too small: beta is not taken into account + IF (ABS(TRot-TEqui).LT.1E-3) THEN + RotExp = exp(-rotrelaxfreq*dtCell/correctFacRot) + ELSE + ! betaR = beta*nu*dt (= correction parameter rotation * relaxation frequency * time step) + betaR = ((TRot-CellTemp)/(TRot-TEqui))*rotrelaxfreq*dtCell/correctFacRot + ! negative betaR would leed to negative relaxation probability! + IF (-betaR.GT.0.0) THEN + RotExp = 0. + ! Check if the exponent is within the range of machine precision + ELSE IF (CHECKEXP(betaR)) THEN + RotExp = exp(-betaR) + ELSE + RotExp = 0. + END IF + END IF + ! new calculation of number of rotational relaxing molecules + RotFrac = nPart*(1.-RotExp) + + IF(DoVibRelax) THEN + ! if difference too small: beta is not taken into account + IF (ABS(TVib-TEqui).LT.1E-3) THEN + VibExp = exp(-vibrelaxfreq*dtCell/correctFac) + ELSE + ! betaV = beta*nu*dt (= correction parameter vibration * relaxation frequency * time step) + betaV = ((TVib-CellTemp)/(TVib-TEqui))*vibrelaxfreq*dtCell/correctFac + ! negative betaV would leed to negative relaxation probability! + IF (-betaV.GT.0.0) THEN + VibExp = 0. + ! Check if the exponent is within the range of machine precision + ELSEIF(CHECKEXP(betaV))THEN + VibExp = exp(-betaV) + ELSE + VibExp = 0. + END IF + END IF + ! new calculation of number of vibrational relaxing molecules + VibFrac = nPart*(1.-VibExp) + + ! Loop over all vibrational degrees of freedom to calculate them using TEqui + DO iDOF = 1, PolyatomMolDSMC(iPolyatMole)%VibDOF + exparg = PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF)/TEqui + ! Check if the exponent is within the range of machine precision for calculation of vibrational degrees of freedom + IF(CHECKEXP(exparg))THEN + IF(exparg.gt.0.)THEN ! positive overflow: exp -> inf + Xi_vib_DOF(iDOF) = 2.*exparg/(EXP(exparg)-1.) + ELSE ! negative overflow: exp -> 0 + Xi_vib_DOF(iDOF) = 2.*exparg/(-1.) + END IF ! exparg.gt.0. + ELSE + Xi_vib_DOF(iDOF) = 0.0 + END IF ! CHECKEXP(exparg) + END DO + END IF + TEqui_Old = TEqui + TEqui_Old2 = TEqui + + ! new calculation of equilibrium temperature with new RotFrac, new VibFrac new Xi_vib_DOF(TEqui) in denominator + TEqui = (3.*(nPart-1.)*CellTemp+2.*RotFrac*TRot+Xi_Vib_old*VibFrac*TVib) & + / (3.*(nPart-1.)+2.*RotFrac+SUM(Xi_vib_DOF(1:PolyatomMolDSMC(iPolyatMole)%VibDOF))*VibFrac) + IF(DoVibRelax) THEN + ! accuracy eps_prec not reached yet + DO WHILE( ABS( TEqui - TEqui_Old2 ) .GT. eps_prec ) + ! mean value of old and new equilibrium temperature + TEqui =(TEqui + TEqui_Old2)*0.5 + ! Loop over all vibrational degrees of freedom + DO iDOF = 1, PolyatomMolDSMC(iPolyatMole)%VibDOF + exparg = PolyatomMolDSMC(iPolyatMole)%CharaTVibDOF(iDOF)/TEqui + ! Check if the exponent is within the range of machine precision for calculation of vibrational degrees of freedom + IF(CHECKEXP(exparg))THEN + IF(exparg.gt.0.)THEN ! positive overflow: exp -> inf + Xi_vib_DOF(iDOF) = 2.*exparg/(EXP(exparg)-1.) + ELSE ! negative overflow: exp -> 0 + Xi_vib_DOF(iDOF) = 2.*exparg/(-1.) + END IF ! exparg.gt.0. + ELSE + Xi_vib_DOF(iDOF) = 0.0 + END IF ! CHECKEXP(exparg) + END DO + TEqui_Old2 = TEqui + ! new calculation of equilibrium temperature with corrected vibrational degrees of freedom in denominator + TEqui = (3.*(nPart-1.)*CellTemp+2.*RotFrac*TRot+Xi_Vib_old*VibFrac*TVib) & + / (3.*(nPart-1.)+2.*RotFrac+SUM(Xi_vib_DOF(1:PolyatomMolDSMC(iPolyatMole)%VibDOF))*VibFrac) + END DO + END IF +END DO + +END SUBROUTINE CalcTEquiPoly + END MODULE MOD_FP_CollOperator diff --git a/src/particles/mcc/mcc.f90 b/src/particles/mcc/mcc.f90 index 367d550cf..47193d11c 100644 --- a/src/particles/mcc/mcc.f90 +++ b/src/particles/mcc/mcc.f90 @@ -63,7 +63,7 @@ SUBROUTINE MonteCarloCollision(iElem) ! ROUTINES USE MOD_DSMC_Analyze ,ONLY: CalcMeanFreePath USE MOD_DSMC_BGGas ,ONLY: BGGas_AssignParticleProperties -USE MOD_part_tools ,ONLY: GetParticleWeight, CalcVelocity_maxwell_particle +USE MOD_part_tools ,ONLY: GetParticleWeight, CalcVelocity_maxwell_particle, GetNextFreePosition USE MOD_Part_Emission_Tools ,ONLY: CalcVelocity_maxwell_lpn USE MOD_DSMC_Collis ,ONLY: DSMC_perform_collision USE MOD_Mesh_Tools ,ONLY: GetCNElemID @@ -274,7 +274,7 @@ SUBROUTINE MonteCarloCollision(iElem) ! Clone the regular particle (re-using the index of the previous particle if it didn't collide) IF(PartIndex.EQ.0) THEN DSMCSumOfFormedParticles = DSMCSumOfFormedParticles + 1 - PartIndex = PDM%nextFreePosition(DSMCSumOfFormedParticles+PDM%CurrentNextFreePosition) + PartIndex = GetNextFreePosition() IF (PartIndex.EQ.0) THEN CALL Abort(__STAMP__,'ERROR in MCC: MaxParticleNumber should be increased!') END IF @@ -410,7 +410,7 @@ SUBROUTINE MonteCarloCollision(iElem) IF(ChemReac%CollCaseInfo(iCase)%HasXSecReaction) THEN IF(bggPartIndex.EQ.0) THEN DSMCSumOfFormedParticles = DSMCSumOfFormedParticles + 1 - bggPartIndex = PDM%nextFreePosition(DSMCSumOfFormedParticles+PDM%CurrentNextFreePosition) + bggPartIndex = GetNextFreePosition() IF (bggPartIndex.EQ.0) THEN CALL Abort(__STAMP__,'ERROR in MCC: MaxParticleNumber should be increased!') END IF @@ -466,7 +466,7 @@ SUBROUTINE MonteCarloCollision(iElem) ! Creating a new background gas particle IF(bggPartIndex.EQ.0) THEN DSMCSumOfFormedParticles = DSMCSumOfFormedParticles + 1 - bggPartIndex = PDM%nextFreePosition(DSMCSumOfFormedParticles+PDM%CurrentNextFreePosition) + bggPartIndex = GetNextFreePosition() IF (bggPartIndex.EQ.0) THEN CALL Abort(__STAMP__,'ERROR in MCC: MaxParticleNumber should be increased!') END IF @@ -504,7 +504,7 @@ SUBROUTINE MonteCarloCollision(iElem) ELSE ! No collision IF(SplitInProgress) THEN ! Save the index of the first particle that did not collide - IF(SplitRestPart.EQ.0) THEN + IF(SplitRestPart.EQ.0) THEN SplitRestPart = PartIndex ! Reset the PartIndex to use a new particle (unless it is the last particle, keep the index to check whether it can be deleted) IF(iPartSplit.NE.SplitPartNum) PartIndex = 0 @@ -547,23 +547,23 @@ SUBROUTINE MonteCarloCollision(iElem) DSMC%CollProbMean = DSMC%CollProbMean + CollProb DSMC%CollProbMeanCount = DSMC%CollProbMeanCount + 1 END IF ! DSMC%CalcQualityFactors - -#if (PP_TimeDiscMethod==42) - ! Sum of collision probabilities for the collision pair, required for the correct reaction rate - IF(ChemReac%NumOfReact.GT.0) THEN - IF (ChemReac%CollCaseInfo(iCase)%NumOfReactionPaths.GT.0) THEN - IF(SpecXSec(iSpec)%UseCollXSec) THEN - ! Calculate the collision probability for the null collision probability case - IF(XSec_NullCollision) THEN - CollProb = CollProb * ProbNull - ELSE - CollProb = CollProb * BGGasFraction + ! Reservoir simulation: determination of the reaction probabilities + IF (DSMC%ReservoirSimu) THEN + ! Sum of collision probabilities for the collision pair, required for the correct reaction rate + IF(ChemReac%NumOfReact.GT.0) THEN + IF (ChemReac%CollCaseInfo(iCase)%NumOfReactionPaths.GT.0) THEN + IF(SpecXSec(iSpec)%UseCollXSec) THEN + ! Calculate the collision probability for the null collision probability case + IF(XSec_NullCollision) THEN + CollProb = CollProb * ProbNull + ELSE + CollProb = CollProb * BGGasFraction + END IF END IF + ChemReac%ReacCollMean(iCase) = ChemReac%ReacCollMean(iCase) + CollProb END IF - ChemReac%ReacCollMean(iCase) = ChemReac%ReacCollMean(iCase) + CollProb - END IF - END IF ! ChemReac%NumOfReact.GT.0 -#endif + END IF ! ChemReac%NumOfReact.GT.0 + END IF ! DSMC%ReservoirSimu END DO ! DO WHILE(iLoop.LE.SpecPairNum(iCase)) SDEALLOCATE(PartIndexCase) END DO ! bgSpec = 1, BGGas%NumberOfSpecies @@ -709,13 +709,11 @@ SUBROUTINE MCC_CalcReactionProb(iCase,bgSpec,CRela2,CollEnergy_in,PartIndex,bggP ELSE ChemReac%CollCaseInfo(iCase)%ReactionProb(iPath) = 0. END IF - ! Calculation of reaction rate coefficient -#if (PP_TimeDiscMethod==42) - IF (.NOT.DSMC%ReservoirRateStatistic) THEN + ! Reservoir simulation: Calculation of reaction rate coefficient + IF (DSMC%ReservoirSimu.AND..NOT.DSMC%ReservoirRateStatistic) THEN ChemReac%NumReac(ReacTest) = ChemReac%NumReac(ReacTest) + ChemReac%CollCaseInfo(iCase)%ReactionProb(iPath) ChemReac%ReacCount(ReacTest) = ChemReac%ReacCount(ReacTest) + 1 END IF -#endif END IF END DO diff --git a/src/particles/mcc/mcc_init.f90 b/src/particles/mcc/mcc_init.f90 index c78140d86..239fc5496 100644 --- a/src/particles/mcc/mcc_init.f90 +++ b/src/particles/mcc/mcc_init.f90 @@ -117,14 +117,14 @@ SUBROUTINE InitMCC() IF(SpecDSMC(iSpec)%UseElecXSec.AND.SpecDSMC(iSpec)%InterID.EQ.4) THEN CALL Abort(__STAMP__,'ERROR: Electronic relaxation should be enabled for the respective heavy species, not the electrons!') END IF -#if (PP_TimeDiscMethod!=42) - IF(SpecDSMC(iSpec)%UseElecXSec.AND.(.NOT.BGGas%BackgroundSpecies(iSpec))) THEN - SWRITE(*,*) 'NOTE: Electronic relaxation via cross-sections for regular DSMC is currently only enabled for the RESERVOIR' - SWRITE(*,*) 'NOTE: timedisc to test the calculation of the probabilities during regression testing. For DSMC, a de-excitation' - SWRITE(*,*) 'NOTE: model should be implemented. Regression test: WEK_Reservoir/MCC_N2_XSec_Elec' - CALL Abort(__STAMP__,'ERROR: Electronic relaxation via cross-section (-UseElecXSec) is only supported with a background gas!') + IF(.NOT.DSMC%ReservoirSimu) THEN + IF(SpecDSMC(iSpec)%UseElecXSec.AND.(.NOT.BGGas%BackgroundSpecies(iSpec))) THEN + SWRITE(*,*) 'NOTE: Electronic relaxation via cross-sections for regular DSMC is currently only enabled using the flag' + SWRITE(*,*) 'NOTE: Particles-DSMCReservoirSim = T to test the calculation of the probabilities during regression testing.' + SWRITE(*,*) 'NOTE: For DSMC, a de-excitation model should be implemented. Regression test: WEK_Reservoir/MCC_N2_XSec_Elec' + CALL Abort(__STAMP__,'ERROR: Electronic relaxation via cross-section (-UseElecXSec) is only supported with a background gas!') + END IF END IF -#endif END DO ! Enable MCC if any of the flags was set @@ -146,6 +146,11 @@ SUBROUTINE InitMCC() IF(.NOT.UseMCC.AND.VarTimeStep%UseSpeciesSpecific) CALL abort(__STAMP__,& 'ERROR: Only MCC is implemented with a species-specific time step!') +! Disable SampleElecExcitation if electronic excitation has not been enabled for at least one species +IF(SampleElecExcitation.AND.(.NOT.ANY(SpecDSMC(:)%UseElecXSec))) THEN + SampleElecExcitation = .FALSE. + LBWRITE(*,*) '| WARNING: Part-SampleElectronicExcitation has been disabled as no electronic excitation has been enabled through -UseElecXSec = T!' +END IF ! Leave the routine IF(.NOT.UseMCC) RETURN @@ -387,8 +392,8 @@ SUBROUTINE InitMCC() CALL abort(__STAMP__,'Total null collision probability is above unity. Please reduce the time step! Probability is: '& ,RealInfoOpt=TotalProb(partSpec)) ELSEIF(TotalProb(partSpec).GT.0.1) THEN - SWRITE(*,*) 'Total null collision probability is above 0.1. A value of 1E-2 is recommended in literature!' - SWRITE(*,*) 'Particle Species: ', TRIM(SpecDSMC(partSpec)%Name), ' Probability: ', TotalProb(partSpec) + LBWRITE(*,*) 'Total null collision probability is above 0.1. A value of 1E-2 is recommended in literature!' + LBWRITE(*,*) 'Particle Species: ', TRIM(SpecDSMC(partSpec)%Name), ' Probability: ', TotalProb(partSpec) END IF ! TotalProb(partSpec).GT.1.0 END IF ! XSec_NullCollision END IF ! SpecXSec(iCase)%UseCollXSec @@ -412,20 +417,22 @@ SUBROUTINE InitMCC() IF(SampleElecExcitation) THEN ExcitationLevelCounter = 0 ALLOCATE(ExcitationLevelMapping(CollInf%NumCase,MAXVAL(SpecXSec(:)%NumElecLevel))) + ! Count the number of excitation levels for all collision cases DO iCase = 1, CollInf%NumCase IF(.NOT.SpecXSec(iCase)%UseElecXSec) CYCLE DO iLevel = 1, SpecXSec(iCase)%NumElecLevel ExcitationLevelCounter = ExcitationLevelCounter + 1 ExcitationLevelMapping(iCase,iLevel) = ExcitationLevelCounter END DO - IF(ExcitationLevelCounter.NE.SUM(SpecXSec(:)%NumElecLevel)) THEN - IPWRITE(UNIT_StdOut,*) "ExcitationLevelCounter =", ExcitationLevelCounter - IPWRITE(UNIT_StdOut,*) "SUM(SpecXSec(:)%NumElecLevel) =", SUM(SpecXSec(:)%NumElecLevel) - CALL abort(__STAMP__,'Electronic excitation sampling: Wrong level counter!') - END IF - ALLOCATE(ExcitationSampleData(ExcitationLevelCounter,nElems)) - ExcitationSampleData = 0. END DO + ! Sanity check + IF(ExcitationLevelCounter.NE.SUM(SpecXSec(:)%NumElecLevel)) THEN + IPWRITE(UNIT_StdOut,*) "ExcitationLevelCounter =", ExcitationLevelCounter + IPWRITE(UNIT_StdOut,*) "SUM(SpecXSec(:)%NumElecLevel) =", SUM(SpecXSec(:)%NumElecLevel) + CALL abort(__STAMP__,'Electronic excitation sampling: Wrong level counter!') + END IF + ALLOCATE(ExcitationSampleData(ExcitationLevelCounter,nElems)) + ExcitationSampleData = 0. END IF #if defined(PARTICLES) && USE_HDG @@ -460,25 +467,27 @@ SUBROUTINE DetermineNullCollProb(iCase,iSpec,jSpec) INTEGER,INTENT(IN) :: jSpec !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -INTEGER :: MaxDOF, bggSpec,iElem +INTEGER :: MaxDOF, bggSpec, iElem, partSpec REAL :: MaxCollFreq, MaxCollFreqElem, Mass, dtVar REAL,ALLOCATABLE :: Velocity(:) !=================================================================================================================================== -! Set the correct time step -IF(VarTimeStep%UseSpeciesSpecific.AND..NOT.VarTimeStep%DisableForMCC) THEN - dtVar = ManualTimeStep * Species(iSpec)%TimeStepFactor -ELSE - dtVar = ManualTimeStep -END IF - ! Select the background species as the target cloud and use the mass of particle species IF(BGGas%BackgroundSpecies(iSpec)) THEN bggSpec = BGGas%MapSpecToBGSpec(iSpec) Mass = Species(jSpec)%MassIC + partSpec = jSpec ELSE bggSpec = BGGas%MapSpecToBGSpec(jSpec) Mass = Species(iSpec)%MassIC + partSpec = iSpec +END IF + +! Set the correct time step for the particle species +IF(VarTimeStep%UseSpeciesSpecific.AND..NOT.VarTimeStep%DisableForMCC) THEN + dtVar = ManualTimeStep * Species(partSpec)%TimeStepFactor +ELSE + dtVar = ManualTimeStep END IF MaxDOF = SIZE(SpecXSec(iCase)%CollXSecData,2) @@ -828,7 +837,7 @@ SUBROUTINE CheckPhotoionizationXSec() IF(SpecPhotonXSecInterpolated(iLine,NbrOfPhotonXsecReactions+3).LE.0.)THEN ZeroLine = iLine EXIT - END IF ! + END IF ! END DO ! iLine = PhotoIonFirstLine, PhotoIonLastLine IF(ZeroLine.GT.0)THEN diff --git a/src/particles/mcc/mcc_xsec.f90 b/src/particles/mcc/mcc_xsec.f90 index 6d0b886d7..b376d7753 100644 --- a/src/particles/mcc/mcc_xsec.f90 +++ b/src/particles/mcc/mcc_xsec.f90 @@ -581,7 +581,7 @@ SUBROUTINE XSec_ElectronicRelaxation(iPair,iCase,iPart_p1,iPart_p2,DoElec1,DoEle !> 1. Interpolate the cross-section (MCC) or use the probability (VHS) !> 2. Determine which electronic level is to be excited !> 3. Reduce the total collision probability if no electronic excitation occurred -!> 4. Count the number of relaxation process for the relaxation rate (TimeDisc=42 only) +!> 4. Count the number of relaxation process for the relaxation rate (Only with Particles-DSMCReservoirSim = T) !=================================================================================================================================== ! MODULES USE MOD_DSMC_Vars ,ONLY: SpecDSMC, Coll_pData, PartStateIntEn @@ -650,7 +650,7 @@ SUBROUTINE XSec_ElectronicRelaxation(iPair,iCase,iPart_p1,iPart_p2,DoElec1,DoEle END IF ! SUM(SpecXSec(iCase)%ElecLevel(:)%Prob).GT.0. END IF ! Electronic energy = 0, ground-state -! 4. Count the number of relaxation process for the relaxation rate +! 4. Count the number of relaxation process for the relaxation rate and cell-local sampling IF(CalcRelaxProb.OR.SamplingActive.OR.WriteMacroVolumeValues) THEN IF(ElecLevelRelax.GT.0) THEN IF(usevMPF.OR.RadialWeighting%DoRadialWeighting) THEN @@ -666,6 +666,7 @@ SUBROUTINE XSec_ElectronicRelaxation(iPair,iCase,iPart_p1,iPart_p2,DoElec1,DoEle WeightedParticle = GetParticleWeight(iPart_p2) * WeightedParticle END IF SpecXSec(iCase)%ElecLevel(ElecLevelRelax)%Counter = SpecXSec(iCase)%ElecLevel(ElecLevelRelax)%Counter + WeightedParticle + ! Sampling of the cell-local excitation rate IF(SampleElecExcitation) THEN ElecLevel = ExcitationLevelMapping(iCase,ElecLevelRelax) ElemID = PEM%LocalElemID(iPart_p1) @@ -1022,8 +1023,7 @@ END SUBROUTINE ReadReacPhotonXSec SUBROUTINE ReadReacPhotonSpectrum(iPhotoReac) !=================================================================================================================================== -!> Read-in of photoionization reaction cross-sections from a given database. Check whether the -!> group exists. Trying to swap the species indices if dataset not found. +!> TODO: !=================================================================================================================================== ! use module USE MOD_io_hdf5 @@ -1278,12 +1278,10 @@ SUBROUTINE XSec_CalcReactionProb(iPair,iCase,iElem,SpecNum1,SpecNum2,MacroPartic END IF END ASSOCIATE ! Calculation of reaction rate coefficient -#if (PP_TimeDiscMethod==42) - IF (.NOT.DSMC%ReservoirRateStatistic) THEN + IF (DSMC%ReservoirSimu.AND..NOT.DSMC%ReservoirRateStatistic) THEN ChemReac%NumReac(ReacTest) = ChemReac%NumReac(ReacTest) + ChemReac%CollCaseInfo(iCase)%ReactionProb(iPath) ChemReac%ReacCount(ReacTest) = ChemReac%ReacCount(ReacTest) + 1 END IF -#endif END IF END DO diff --git a/src/particles/particle_init.f90 b/src/particles/particle_init.f90 index 0f93b4c62..2e0cf71fe 100644 --- a/src/particles/particle_init.f90 +++ b/src/particles/particle_init.f90 @@ -91,8 +91,16 @@ SUBROUTINE DefineParametersParticles() CALL prms%CreateRealOption( 'InitialIonizationChargeAverage' , 'Average charge for each atom/molecule in the cell '//& '(corresponds to the ionization degree)') -CALL prms%CreateIntOption( 'Part-MaxParticleNumber', 'Maximum number of Particles per proc (used for array init)'& - , '1') +CALL prms%CreateIntOption( 'Part-MaxParticleNumber', 'Maximum allowed particles per core, 0=no limit') +CALL prms%CreateRealOption( 'Part-MaxPartNumIncrease', 'How much shall the PDM%MaxParticleNumber be incresed if it is full'& + , '0.1') +CALL prms%CreateLogicalOption( 'Part-RearrangePartIDs', 'Rearrange PartIDs in the process of reducing maxPartNum to allow lower memory usage'& + , '.TRUE.') +#if USE_MPI +CALL prms%CreateLogicalOption( 'Part-MPI-UNFP-afterPartSend', 'UpdateNextFreePosition after MPIParticleSend to reduce '//& + 'PDM%maxParticleNummber increase and decreace operations'& + , '.FALSE.') +#endif CALL prms%CreateIntOption( 'Part-NumberOfRandomSeeds' , 'Number of Seeds for Random Number Generator'//& 'Choose nRandomSeeds \n'//& '=-1 Random \n'//& @@ -130,7 +138,7 @@ SUBROUTINE DefineParametersParticles() 'i.e. how deep the merge extends into the mesh starting from \n'//& 'each cell. 0 is the least aggressive merge, 2 the most \n'//& 'aggressive merge.','0') -CALL prms%CreateIntOption( 'Part-MaxNumbCellsMerge' ,'Maximum number of cells to be merged.','4') +CALL prms%CreateIntOption( 'Part-MaxNumbCellsMerge' ,'Maximum number of cells to be merged.','4') CALL prms%SetSection("IMD") ! IMD things @@ -191,8 +199,8 @@ SUBROUTINE DefineParametersParticles() , 'Set [T] to activate sampling, analyze and h5 output for surfaces. Therefore either time fraction or iteration sampling'//& ' have to be enabled as well.', '.FALSE.') -CALL prms%CreateLogicalOption( 'Part-SampElectronicExcitation'& - , 'Set [T] to activate sampling of electronic energy excitation', '.FALSE.') +CALL prms%CreateLogicalOption( 'Part-SampleElectronicExcitation'& + , 'Set [T] to activate sampling of electronic energy excitation (currently only available for ElectronicModel = 3)', '.FALSE.') ! === Rotational frame of reference CALL prms%CreateLogicalOption( 'Part-UseRotationalReferenceFrame', 'Activate rotational frame of reference', '.FALSE.') @@ -209,19 +217,28 @@ END SUBROUTINE DefineParametersParticles !=================================================================================================================================== ! Global particle parameters needed for other particle inits !=================================================================================================================================== -SUBROUTINE InitParticleGlobals() +SUBROUTINE InitParticleGlobals(IsLoadBalance) ! MODULES USE MOD_Globals +USE MOD_Globals_Vars ,ONLY: ProjectName USE MOD_ReadInTools USE MOD_Particle_Tracking_Vars ,ONLY: TrackingMethod USE MOD_Particle_Vars ,ONLY: Symmetry #if USE_LOADBALANCE USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance #endif /*USE_LOADBALANCE*/ +USE MOD_PICDepo_Method ,ONLY: InitDepositionMethod +USE MOD_Particle_Vars ,ONLY: UseVarTimeStep, VarTimeStep +USE MOD_ReadInTools ,ONLY: GETLOGICAL +USE MOD_RayTracing_Vars ,ONLY: UseRayTracing,PerformRayTracing +USE MOD_Particle_TimeStep ,ONLY: InitPartTimeStep +USE MOD_Photon_TrackingVars ,ONLY: RadiationSurfState,RadiationVolState +USE MOD_Restart_Vars ,ONLY: DoRestart ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT VARIABLES +LOGICAL,INTENT(IN) :: IsLoadBalance !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- @@ -230,7 +247,17 @@ SUBROUTINE InitParticleGlobals() LBWRITE(UNIT_stdOut,'(A)')' INIT PARTICLE GLOBALS...' -! Find tracking method immediately, a lot of the later variables depend on it +!--- Variable time step +VarTimeStep%UseLinearScaling = GETLOGICAL('Part-VariableTimeStep-LinearScaling') +VarTimeStep%UseDistribution = GETLOGICAL('Part-VariableTimeStep-Distribution') +IF (VarTimeStep%UseLinearScaling.OR.VarTimeStep%UseDistribution) THEN + UseVarTimeStep = .TRUE. + IF(.NOT.IsLoadBalance) CALL InitPartTimeStep() +ELSE + UseVarTimeStep = .FALSE. +END IF + +!--- Find tracking method immediately, a lot of the later variables depend on it TrackingMethod = GETINTFROMSTR('TrackingMethod') SELECT CASE(TrackingMethod) CASE(REFMAPPING,TRACING,TRIATRACKING) @@ -243,6 +270,30 @@ SUBROUTINE InitParticleGlobals() LBWRITE(UNIT_stdOut,'(A)') "TrackingMethod set to TriaTracking due to Symmetry2D." END IF +!--- Particle-in-cell deposition method +CALL InitDepositionMethod() + +!--- Ray Tracing +! 1) Activate ray tracing based emission (also required for plasma simulation) +UseRayTracing = GETLOGICAL('UseRayTracing') +! 2) Activate actual ray tracing algorithms that track rays through the complete mesh (full mesh mode) +RadiationSurfState = TRIM(ProjectName)//'_RadiationSurfState.h5' +RadiationVolState = TRIM(ProjectName)//'_RadiationVolState.h5' +PerformRayTracing = .FALSE. ! default +IF(UseRayTracing)THEN + IF(FILEEXISTS(RadiationSurfState).AND.FILEEXISTS(RadiationVolState))THEN + PerformRayTracing = .FALSE. + ELSE + PerformRayTracing = .TRUE. + IF(DoRestart) CALL abort(__STAMP__,'Restart simulation requires '//TRIM(RadiationSurfState)//' and '//TRIM(RadiationVolState)) + END IF ! FILEEXISTS(RadiationSurfState).AND.FILEEXISTS(RadiationVolState) +END IF ! UseRayTracing + +#if (PP_TimeDiscMethod==600) +! Radiation solver/transport always requires PerformRayTracing = T +PerformRayTracing = .TRUE. +#endif + LBWRITE(UNIT_stdOut,'(A)')' INIT PARTICLE GLOBALS DONE' END SUBROUTINE InitParticleGlobals @@ -267,17 +318,18 @@ SUBROUTINE InitParticles() USE MOD_Particle_Boundary_Vars ,ONLY: PartBound USE MOD_Particle_Tracking_Vars ,ONLY: TrackingMethod USE MOD_Particle_Vars ,ONLY: ParticlesInitIsDone,WriteMacroVolumeValues,WriteMacroSurfaceValues,nSpecies -USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptive +USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptiveBC USE MOD_Particle_Emission_Init ,ONLY: InitialParticleInserting USE MOD_Particle_SurfFlux_Init ,ONLY: InitializeParticleSurfaceflux USE MOD_SurfaceModel_Init ,ONLY: InitSurfaceModel USE MOD_Particle_Surfaces ,ONLY: InitParticleSurfaces USE MOD_Particle_Sampling_Adapt ,ONLY: InitAdaptiveBCSampling +USE MOD_Particle_Boundary_Init ,ONLY: InitParticleBoundarySurfSides USE MOD_Particle_Boundary_Init ,ONLY: InitRotPeriodicMapping, InitAdaptiveWallTemp, InitRotPeriodicInterPlaneMapping USE MOD_DSMC_BGGas ,ONLY: BGGas_InitRegions #if USE_MPI USE MOD_Particle_MPI ,ONLY: InitParticleCommSize -!USE MOD_Particle_MPI_Emission ,ONLY: InitEmissionParticlesToProcs +!USE MOD_Particle_MPI_Emission ,ONLY: InitEmissionParticlesToProcs ! USE MOD_Particle_MPI_Emission ,ONLY: InitEmissionParticlesToProcs #endif #if (PP_TimeDiscMethod==300) USE MOD_FPFlow_Init ,ONLY: InitFPFlow @@ -291,6 +343,8 @@ SUBROUTINE InitParticles() #if USE_LOADBALANCE USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance #endif /*USE_LOADBALANCE*/ +USE MOD_RayTracing_Init ,ONLY: InitRayTracing +USE MOD_Mesh_Vars ,ONLY: NodeCoords ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -323,8 +377,6 @@ SUBROUTINE InitParticles() CALL InitializeVariables() -! Insert the initial particles -CALL InitialParticleInserting() ! Initialize particle surface flux to be performed per iteration CALL InitializeParticleSurfaceflux() @@ -336,24 +388,38 @@ SUBROUTINE InitParticles() DSMC_Solution = 0.0 END IF -! Initialize surface sampling / rotational periodic mapping -! (the following IF arguments have to be considered in FinalizeParticleBoundarySampling as well) -IF (WriteMacroSurfaceValues.OR.DSMC%CalcSurfaceVal.OR.(ANY(PartBound%Reactive)).OR.(nPorousBC.GT.0).OR.PartBound%UseRotPeriodicBC) THEN +! Initialize the counters (nComputeNodeSurfSides,nComputeNodeSurfTotalSides,nComputeNodeSurfOutputSides) and +! mappings (GlobalSide2SurfSide,SurfSide2GlobalSide) of the particle boundary surface sides +CALL InitParticleBoundarySurfSides() +! Initialize rotational periodic mappings (requires InitParticleBoundarySurfSides) +IF(PartBound%UseRotPeriodicBC) CALL InitRotPeriodicMapping() +IF(PartBound%UseInterPlaneBC) CALL InitRotPeriodicInterPlaneMapping() +! Initialize surface sampling (the following IF arguments have to be considered in FinalizeParticleBoundarySampling as well) +#if (PP_TimeDiscMethod==600) +CALL InitParticleBoundarySampling() +#endif +IF (WriteMacroSurfaceValues.OR.DSMC%CalcSurfaceVal.OR.(ANY(PartBound%Reactive))) THEN +#if !(PP_TimeDiscMethod==600) CALL InitParticleBoundarySampling() - IF(PartBound%UseRotPeriodicBC) CALL InitRotPeriodicMapping() - IF(PartBound%UseInterPlaneBC) CALL InitRotPeriodicInterPlaneMapping() +#endif CALL InitAdaptiveWallTemp() END IF -! Initialize porous boundary condition (requires BCdata_auxSF and SurfMesh from InitParticleBoundarySampling) +! Initialize porous boundary condition (requires BCdata_auxSF and InitParticleBoundarySurfSides) IF(nPorousBC.GT.0) CALL InitPorousBoundaryCondition() ! Allocate sampling of near adaptive boundary element values -IF(UseAdaptive.OR.(nPorousBC.GT.0)) CALL InitAdaptiveBCSampling() +IF(UseAdaptiveBC.OR.(nPorousBC.GT.0)) CALL InitAdaptiveBCSampling() -! Initialize backrgound gas regions (requires completed InitParticleGeometry for ElemMidPoint_Shared) +! Initialize background gas regions (requires completed InitParticleGeometry for ElemMidPoint_Shared) IF(BGGas%UseRegions) CALL BGGas_InitRegions() +! Ray tracing +CALL InitRayTracing() + +! Was deallocated in InitParticleMesh previously +DEALLOCATE(NodeCoords) + IF (useDSMC) THEN CALL InitDSMC() CALL InitMCC() @@ -370,6 +436,9 @@ SUBROUTINE InitParticles() DSMC%ElectronicModel = 0 END IF +! Insert the initial particles +CALL InitialParticleInserting() + ! Both routines have to be called AFTER InitializeVariables and InitDSMC CALL InitPartDataSize() #if USE_MPI @@ -404,7 +473,6 @@ SUBROUTINE InitializeVariables() #if USE_MPI USE MOD_Particle_MPI_Emission ,ONLY: InitEmissionComm USE MOD_Particle_MPI_Halo ,ONLY: IdentifyPartExchangeProcs -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI #endif /*USE_MPI*/ #ifdef CODE_ANALYZE USE MOD_PICInterpolation_Vars ,ONLY: DoInterpolationAnalytic @@ -424,9 +492,18 @@ SUBROUTINE InitializeVariables() !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES REAL :: ManualTimeStepParticle ! temporary variable +CHARACTER(32) :: hilf !=================================================================================================================================== ! Read basic particle parameter -PDM%maxParticleNumber = GETINT('Part-maxParticleNumber','1') +WRITE(UNIT=hilf,FMT='(I0)') HUGE(PDM%maxAllowedParticleNumber) +PDM%maxAllowedParticleNumber = GETINT('Part-maxParticleNumber',TRIM(hilf)) +PDM%MaxPartNumIncrease = GETREAL('Part-MaxPartNumIncrease','0.1') +PDM%RearrangePartIDs = GETLOGICAL('Part-RearrangePartIDs','.TRUE.') +#if USE_MPI +PDM%UNFPafterMPIPartSend = GETLOGICAL('Part-MPI-UNFP-afterPartSend','.FALSE.') +#endif +PDM%maxParticleNumber=1 +PDM%ParticleVecLength=0 CALL AllocateParticleArrays() CALL InitializeVariablesRandomNumbers() @@ -451,14 +528,14 @@ SUBROUTINE InitializeVariables() CALL InitializeVariablesPartBoundary() !-- Get PIC deposition (skip DSMC, FP-Flow and BGS-Flow related timediscs) -#if (PP_TimeDiscMethod==4) || (PP_TimeDiscMethod==42) || (PP_TimeDiscMethod==300) || (PP_TimeDiscMethod==400) +#if (PP_TimeDiscMethod==4) || (PP_TimeDiscMethod==300) || (PP_TimeDiscMethod==400) DoDeposition = .FALSE. !DoInterpolation = .FALSE. CALL PrintOption('No PIC-related Time discretization, turning deposition off. DoDeposition','INFO',LogOpt=DoDeposition) !CALL PrintOption('No PIC-related Time discretization, turning interpolation off. DoInterpolation','*CHANGE',LogOpt=DoDeposition) #else DoDeposition = GETLOGICAL('PIC-DoDeposition') -#endif /*(PP_TimeDiscMethod==4) || (PP_TimeDiscMethod==42) || (PP_TimeDiscMethod==300) || (PP_TimeDiscMethod==400)*/ +#endif /*(PP_TimeDiscMethod==4) || (PP_TimeDiscMethod==300) || (PP_TimeDiscMethod==400)*/ !-- Get PIC interpolation (could be skipped above, but DSMC octree requires some interpolation variables, which are allocated before ! init DSMC determines whether DSMC%UseOctree is true or false) @@ -500,7 +577,7 @@ SUBROUTINE InitializeVariables() #if USE_MPI CALL InitEmissionComm() -CALL MPI_BARRIER(PartMPI%COMM,IERROR) +CALL MPI_BARRIER(MPI_COMM_PICLAS,IERROR) #endif /*USE_MPI*/ #if defined(PARTICLES) && USE_HDG @@ -592,34 +669,17 @@ SUBROUTINE AllocateParticleArrays() PDM%nextFreePosition(1:PDM%maxParticleNumber)=0 ALLOCATE(PEM%GlobalElemID(1:PDM%maxParticleNumber), STAT=ALLOCSTAT) -IF (ALLOCSTAT.NE.0) CALL abort(& -__STAMP__& - ,' Cannot allocate PEM%GlobalElemID(1:PDM%maxParticleNumber) array!') +IF (ALLOCSTAT.NE.0) CALL abort(__STAMP__,' Cannot allocate PEM%GlobalElemID(1:PDM%maxParticleNumber) array!') ALLOCATE(PEM%LastGlobalElemID(1:PDM%maxParticleNumber), STAT=ALLOCSTAT) -IF (ALLOCSTAT.NE.0) CALL abort(& -__STAMP__& - ,' Cannot allocate PEM%LastGlobalElemID(1:PDM%maxParticleNumber) array!') +IF (ALLOCSTAT.NE.0) CALL abort(__STAMP__,' Cannot allocate PEM%LastGlobalElemID(1:PDM%maxParticleNumber) array!') -IF (useDSMC) THEN +IF (useDSMC.OR.usevMPF) THEN ALLOCATE(PEM%pStart(1:nElems) , & PEM%pNumber(1:nElems) , & PEM%pEnd(1:nElems) , & PEM%pNext(1:PDM%maxParticleNumber) , STAT=ALLOCSTAT) - - IF (ALLOCSTAT.NE.0) THEN - CALL abort(& -__STAMP__& - , ' Cannot allocate DSMC PEM arrays!') - END IF -END IF -IF (useDSMC) THEN - ALLOCATE(PDM%PartInit(1:PDM%maxParticleNumber), STAT=ALLOCSTAT) - IF (ALLOCSTAT.NE.0) THEN - CALL abort(& -__STAMP__& - ,' Cannot allocate DSMC PEM arrays!') - END IF + IF (ALLOCSTAT.NE.0) CALL abort(__STAMP__, ' Cannot allocate DSMC PEM arrays!') END IF END SUBROUTINE AllocateParticleArrays @@ -686,7 +746,7 @@ SUBROUTINE InitializeVariablesVirtualCellMerge() DoVirtualCellMerge = GETLOGICAL('Part-DoVirtualCellMerge') IF(DoVirtualCellMerge)THEN #if USE_MPI -DoParticleLatencyHiding = .FALSE. +DoParticleLatencyHiding = .FALSE. #endif VirtualCellMergeSpread = GETINT('Part-CellMergeSpread') MaxNumOfMergedCells = GETINT('Part-MaxNumbCellsMerge') @@ -828,6 +888,7 @@ SUBROUTINE InitializeVariablesWriteMacroValues() #if USE_LOADBALANCE USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance #endif /*USE_LOADBALANCE*/ +USE MOD_RayTracing_Vars ,ONLY: UseRayTracing ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -838,9 +899,16 @@ SUBROUTINE InitializeVariablesWriteMacroValues() ! LOCAL VARIABLES !=================================================================================================================================== ! Include surface values in the macroscopic output -DSMC%CalcSurfaceVal = GETLOGICAL('Particles-DSMC-CalcSurfaceVal') +IF(UseRayTracing)THEN + ! Automatically activate when UseRayTracing = T + DSMC%CalcSurfaceVal = .TRUE. + CALL PrintOption('Surface sampling activated (UseRayTracing=T): Particles-DSMC-CalcSurfaceVal','INFO',& + LogOpt=DSMC%CalcSurfaceVal) +ELSE + DSMC%CalcSurfaceVal = GETLOGICAL('Particles-DSMC-CalcSurfaceVal') +END IF ! UseRayTracing ! Include electronic energy excitation in the macroscopic output -SampleElecExcitation = GETLOGICAL('Part-SampElectronicExcitation') +SampleElecExcitation = GETLOGICAL('Part-SampleElectronicExcitation') ! Sampling for and output every given number of iterations (sample is reset after an output) WriteMacroValues = GETLOGICAL('Part-WriteMacroValues') IF(WriteMacroValues)THEN @@ -1184,6 +1252,7 @@ SUBROUTINE InitialIonization() USE MOD_part_emission_tools ,ONLY: CalcVelocity_maxwell_lpn USE MOD_DSMC_Vars ,ONLY: useDSMC USE MOD_Eval_xyz ,ONLY: TensorProductInterpolation +USE MOD_Part_Tools ,ONLY: GetNextFreePosition #if USE_LOADBALANCE USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance #endif /*USE_LOADBALANCE*/ @@ -1292,12 +1361,11 @@ SUBROUTINE InitialIonization() DO iPart=1,ElemCharge(iElem) ! 1 electron for each charge of each element ! Set the next free position in the particle vector list - PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + 1 - ParticleIndexNbr = PDM%nextFreePosition(PDM%CurrentNextFreePosition) - PDM%ParticleVecLength = PDM%ParticleVecLength + 1 + ParticleIndexNbr = GetNextFreePosition() !Set new SpeciesID of new particle (electron) - PDM%ParticleInside(ParticleIndexNbr) = .true. + PDM%ParticleInside(ParticleIndexNbr) = .TRUE. + PDM%isNewPart(ParticleIndexNbr) = .TRUE. PartSpecies(ParticleIndexNbr) = ElecSpecIndx ! Place the electron randomly in the reference cell @@ -1445,7 +1513,7 @@ SUBROUTINE InitRandomSeed(nRandomSeeds,SeedSize,Seeds) !=================================================================================================================================== ! MODULES #if USE_MPI -USE MOD_Particle_MPI_Vars, ONLY:PartMPI +USE MOD_Globals #endif ! IMPLICIT VARIABLE HANDLING !=================================================================================================================================== @@ -1497,9 +1565,9 @@ SUBROUTINE InitRandomSeed(nRandomSeeds,SeedSize,Seeds) DO iSeed = 1, SeedSize #if USE_MPI IF (nRandomSeeds.EQ.0) THEN - AuxilaryClock=AuxilaryClock+PartMPI%MyRank + AuxilaryClock=AuxilaryClock+myRank ELSE IF(nRandomSeeds.GT.0) THEN - AuxilaryClock=AuxilaryClock+(PartMPI%MyRank+1)*INT(Seeds(iSeed),8)*37 + AuxilaryClock=AuxilaryClock+(myRank+1)*INT(Seeds(iSeed),8)*37 END IF #else IF (nRandomSeeds.GT.0) THEN diff --git a/src/particles/particle_mesh/particle_bgm.f90 b/src/particles/particle_mesh/particle_bgm.f90 index f863fe648..bfa64e20d 100644 --- a/src/particles/particle_mesh/particle_bgm.f90 +++ b/src/particles/particle_mesh/particle_bgm.f90 @@ -134,6 +134,7 @@ SUBROUTINE BuildBGMAndIdentifyHaloRegion() USE MOD_Particle_Mesh_Vars ,ONLY: CNTotalSide2GlobalSide USE MOD_Particle_Mesh_Vars ,ONLY: GlobalElem2CNTotalElem USE MOD_Particle_Mesh_Vars ,ONLY: CNTotalElem2GlobalElem +USE MOD_RayTracing_Vars ,ONLY: PerformRayTracing #endif /*USE_MPI*/ #if USE_LOADBALANCE USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance @@ -352,7 +353,12 @@ SUBROUTINE BuildBGMAndIdentifyHaloRegion() #if USE_MPI SafetyFactor = GETREAL('Part-SafetyFactor') -halo_eps_velo = GETREAL('Particles-HaloEpsVelo') +IF(PerformRayTracing)THEN + halo_eps_velo = 1e200 + CALL PrintOption('Full mesh mode activated (PerformRayTracing=T): Particles-HaloEpsVelo','INFO',RealOpt=halo_eps_velo) +ELSE + halo_eps_velo = GETREAL('Particles-HaloEpsVelo') +END IF ! PerformRayTracing ! Adaptive SF: Determine global shape function radius from maximum of characteristic length in each cell IF((TRIM(DepositionType).EQ.'shape_function_adaptive').AND.SFAdaptiveSmoothing)THEN @@ -383,7 +389,7 @@ SUBROUTINE BuildBGMAndIdentifyHaloRegion() END SELECT CharacteristicLengthMax = MAX(CharacteristicLengthMax,CharacteristicLength) END DO ! iElem = 1, nElems - CALL MPI_ALLREDUCE(MPI_IN_PLACE,CharacteristicLengthMax,1,MPI_DOUBLE_PRECISION,MPI_MAX,MPI_COMM_WORLD,iError) + CALL MPI_ALLREDUCE(MPI_IN_PLACE,CharacteristicLengthMax,1,MPI_DOUBLE_PRECISION,MPI_MAX,MPI_COMM_PICLAS,iError) r_sf = 1.1 * CharacteristicLengthMax ! Increase by 10% IF(CharacteristicLength.LE.0.) CALL abort(__STAMP__,'CharacteristicLength.LE.0. is not allowed.') CALL PrintOption('Global shape function radius from elements: PIC-shapefunction-radius' , 'INFO.' , RealOpt=r_sf) @@ -400,14 +406,13 @@ SUBROUTINE BuildBGMAndIdentifyHaloRegion() #if !(USE_HDG) deltaT = CalcTimeStep() #else - CALL abort(__STAMP__& - , 'ManualTimeStep.LLE0.0 -> ManualTimeStep is not defined correctly! ManualTimeStep = ',RealInfoOpt=ManualTimeStep) + CALL abort(__STAMP__, 'ManualTimeStep<=0.0: time step is not defined correctly! ManualTimeStep = ',RealInfoOpt=ManualTimeStep) #endif /*USE_HDG*/ ELSE deltaT=ManualTimeStep END IF IF (halo_eps_velo.EQ.0) halo_eps_velo = c -#if (PP_TimeDiscMethod==4 || PP_TimeDiscMethod==200 || PP_TimeDiscMethod==42) +#if (PP_TimeDiscMethod==4 || PP_TimeDiscMethod==200) IF (halo_eps_velo.EQ.c) CALL abort(__STAMP__, 'halo_eps_velo.EQ.c -> Halo Eps Velocity for MPI not defined') #endif #if (PP_TimeDiscMethod==501) || (PP_TimeDiscMethod==502) || (PP_TimeDiscMethod==506) @@ -710,7 +715,7 @@ SUBROUTINE BuildBGMAndIdentifyHaloRegion() IF (MeshHasPeriodic) CALL CheckPeriodicSides (EnlargeBGM) CALL BARRIER_AND_SYNC(ElemInfo_Shared_Win,MPI_COMM_SHARED) IF (PartBound%UseRotPeriodicBC) CALL CheckRotPeriodicSides(EnlargeBGM) - CALL BARRIER_AND_SYNC(ElemInfo_Shared_Win,MPI_COMM_SHARED) + CALL BARRIER_AND_SYNC(ElemInfo_Shared_Win,MPI_COMM_SHARED) IF (PartBound%UseInterPlaneBC) CALL CheckInterPlaneSides(EnlargeBGM) CALL BARRIER_AND_SYNC(ElemInfo_Shared_Win,MPI_COMM_SHARED) @@ -1112,53 +1117,65 @@ SUBROUTINE BuildBGMAndIdentifyHaloRegion() END IF ! nComputeNodeProcessors.EQ.nProcessors_Global #ifdef CODE_ANALYZE -! Sanity checks -IF ( SUM(ElemInfo_Shared(ELEM_HALOFLAG,:) ,MASK=ElemInfo_Shared(ELEM_HALOFLAG,:).EQ.1).NE.nComputeNodeElems) & - CALL ABORT(__STAMP__,'Error with number of local elements on compute node') - -IF ((SUM(ElemInfo_Shared(ELEM_HALOFLAG,:) ,MASK=ElemInfo_Shared(ELEM_HALOFLAG,:).EQ.1) & - +SUM(ElemInfo_Shared(ELEM_HALOFLAG,:)/2,MASK=ElemInfo_Shared(ELEM_HALOFLAG,:).EQ.2) & - +SUM(ElemInfo_Shared(ELEM_HALOFLAG,:)/3,MASK=ElemInfo_Shared(ELEM_HALOFLAG,:).EQ.3)).NE.nComputeNodeTotalElems) & - CALL ABORT(__STAMP__,'Error with number of halo elements on compute node') - -! Debug output -IF (myRank.EQ.0) THEN - LBWRITE(Unit_StdOut,'(A)') ' DETERMINED compute-node (CN) halo region ...' - LBWRITE(Unit_StdOut,'(A)') ' | CN Rank | Local Elements | Halo Elements (non-peri) | Halo Elements (peri) |' - CALL FLUSH(UNIT_stdOut) - ALLOCATE(NumberOfElements(3*nLeaderGroupProcs)) -END IF +ASSOCIATE( Sum1 => COUNT(ElemInfo_Shared(ELEM_HALOFLAG,:).EQ.1), & + Sum2 => COUNT(ElemInfo_Shared(ELEM_HALOFLAG,:).EQ.2), & + Sum3 => COUNT(ElemInfo_Shared(ELEM_HALOFLAG,:).EQ.3), & + Sum4 => COUNT(ElemInfo_Shared(ELEM_HALOFLAG,:).EQ.4)) + + ! Sanity checks + IF (Sum1.NE.nComputeNodeElems) THEN + IPWRITE(UNIT_StdOut,*) "SUM(ElemInfo_Shared(ELEM_HALOFLAG,:) ,MASK=ElemInfo_Shared(ELEM_HALOFLAG,:).EQ.1):", Sum1 + IPWRITE(UNIT_StdOut,*) "nComputeNodeElems =", nComputeNodeElems + CALL ABORT(__STAMP__,'Error with number of local elements on compute node') + END IF -IF (myComputeNodeRank.EQ.0) THEN - ASSOCIATE( sendBuf => (/ & - SUM(ElemInfo_Shared(ELEM_HALOFLAG,:) ,MASK=ElemInfo_Shared(ELEM_HALOFLAG,:).EQ.1), & - SUM(ElemInfo_Shared(ELEM_HALOFLAG,:)/2,MASK=ElemInfo_Shared(ELEM_HALOFLAG,:).EQ.2), & - SUM(ElemInfo_Shared(ELEM_HALOFLAG,:)/3,MASK=ElemInfo_Shared(ELEM_HALOFLAG,:).EQ.3)/) ) - IF (myRank.EQ.0) THEN - CALL MPI_GATHER(sendBuf , 3 , MPI_INTEGER , NumberOfElements , 3 , MPI_INTEGER , 0 , MPI_COMM_LEADERS_SHARED , iError) - ELSE - CALL MPI_GATHER(sendBuf , 3 , MPI_INTEGER , MPI_IN_PLACE , 3 , MPI_INTEGER , 0 , MPI_COMM_LEADERS_SHARED , iError) - END IF - END ASSOCIATE -END IF + IF (Sum1+Sum2+Sum3+Sum4.NE.nComputeNodeTotalElems) THEN + IPWRITE(UNIT_StdOut,*) "SUM(ElemInfo_Shared(ELEM_HALOFLAG,:) ,MASK=ElemInfo_Shared(ELEM_HALOFLAG,:).EQ.1):", Sum1 + IPWRITE(UNIT_StdOut,*) "SUM(ElemInfo_Shared(ELEM_HALOFLAG,:)/2,MASK=ElemInfo_Shared(ELEM_HALOFLAG,:).EQ.2):", Sum2 + IPWRITE(UNIT_StdOut,*) "SUM(ElemInfo_Shared(ELEM_HALOFLAG,:)/3,MASK=ElemInfo_Shared(ELEM_HALOFLAG,:).EQ.3):", Sum3 + IPWRITE(UNIT_StdOut,*) "SUM(ElemInfo_Shared(ELEM_HALOFLAG,:)/4,MASK=ElemInfo_Shared(ELEM_HALOFLAG,:).EQ.4):", Sum4 + IPWRITE(UNIT_StdOut,*) "Sum1+Sum2+Sum3+Sum4 =", Sum1+Sum2+Sum3+Sum4 + IPWRITE(UNIT_StdOut,*) "nComputeNodeTotalElems =", nComputeNodeTotalElems + CALL ABORT(__STAMP__,'Error with number of halo elements on compute node') + END IF + + ! Debug output + IF (myRank.EQ.0) THEN + LBWRITE(Unit_StdOut,'(A)') ' DETERMINED compute-node (CN) halo region ...' + LBWRITE(Unit_StdOut,'(A)') ' | CN Rank | Local Elements | Halo Elements (non-peri) | Halo Elements (peri) | Halo Elements (Mortar) |' + CALL FLUSH(UNIT_stdOut) + ALLOCATE(NumberOfElements(4*nLeaderGroupProcs)) + END IF + + IF (myComputeNodeRank.EQ.0) THEN + ASSOCIATE( sendBuf => (/ Sum1, Sum2, Sum3, Sum4/) ) + IF (myRank.EQ.0) THEN + CALL MPI_GATHER(sendBuf , 4 , MPI_INTEGER , NumberOfElements , 4 , MPI_INTEGER , 0 , MPI_COMM_LEADERS_SHARED , iError) + ELSE + CALL MPI_GATHER(sendBuf , 4 , MPI_INTEGER , MPI_IN_PLACE , 4 , MPI_INTEGER , 0 , MPI_COMM_LEADERS_SHARED , iError) + END IF + END ASSOCIATE + END IF +END ASSOCIATE IF (MPIRoot) THEN #if USE_LOADBALANCE IF(.NOT.PerformLoadBalance)THEN #endif /*USE_LOADBALANCE*/ DO iProc = 0,nLeaderGroupProcs-1 - WRITE(Unit_StdOut,'(A,I7,A,I15,A,I25,A,I21,A)') & + WRITE(Unit_StdOut,'(A,I7,A,I15,A,I25,A,I21,A,I23,A)') & ' |>',iProc, & - ' |' ,NumberOfElements(iProc*3+1), & - ' |' ,NumberOfElements(iProc*3+2), & - ' |' ,NumberOfElements(iProc*3+3), ' |' + ' |' ,NumberOfElements(iProc*4+1), & + ' |' ,NumberOfElements(iProc*4+2), & + ' |' ,NumberOfElements(iProc*4+3), & + ' |' ,NumberOfElements(iProc*4+4), ' |' END DO WRITE(Unit_StdOut,'(A)') ' ' #if USE_LOADBALANCE END IF ! .NOT.PerformLoadBalance #endif /*USE_LOADBALANCE*/ END IF -CALL MPI_BARRIER(MPI_COMM_WORLD,iError) +CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #else hilf=' ' #endif /*CODE_ANALYZE*/ @@ -1241,23 +1258,25 @@ SUBROUTINE BuildBGMAndIdentifyHaloRegion() CALL MPI_FETCH_AND_OP(increment,dummyInt,MPI_INTEGER,0,INT(posElem*SIZE_INT,MPI_ADDRESS_KIND),MPI_SUM,FIBGM_nTotalElems_Shared_Win,IERROR) ! Perform logical OR and place data on CN root CALL MPI_FETCH_AND_OP(.TRUE. ,dummyLog,MPI_LOGICAL,0,INT(posRank*SIZE_INT,MPI_ADDRESS_KIND),MPI_LOR,FIBGMToProcFlag_Shared_Win ,IERROR) + ! MPI_FETCH_AND_OP does guarantee completion before MPI_WIN_FLUSH, so ensure it before leaving the scope + CALL MPI_WIN_FLUSH(0,FIBGM_nTotalElems_Shared_Win,iError) + CALL MPI_WIN_FLUSH(0,FIBGMToProcFlag_Shared_Win ,iError) END ASSOCIATE - - ! Store the min/max extent - CALL MPI_FETCH_AND_OP(iBGM,dummyInt,MPI_INTEGER,0,INT(((ProcRank)*(3)*(2) + (1-1)*(2) + (1-1))*SIZE_INT,MPI_ADDRESS_KIND),MPI_MIN,FIBGMToProcExtent_Shared_Win,IERROR) - CALL MPI_FETCH_AND_OP(jBGM,dummyInt,MPI_INTEGER,0,INT(((ProcRank)*(3)*(2) + (2-1)*(2) + (1-1))*SIZE_INT,MPI_ADDRESS_KIND),MPI_MIN,FIBGMToProcExtent_Shared_Win,IERROR) - CALL MPI_FETCH_AND_OP(kBGM,dummyInt,MPI_INTEGER,0,INT(((ProcRank)*(3)*(2) + (3-1)*(2) + (1-1))*SIZE_INT,MPI_ADDRESS_KIND),MPI_MIN,FIBGMToProcExtent_Shared_Win,IERROR) - CALL MPI_FETCH_AND_OP(iBGM,dummyInt,MPI_INTEGER,0,INT(((ProcRank)*(3)*(2) + (1-1)*(2) + (2-1))*SIZE_INT,MPI_ADDRESS_KIND),MPI_MAX,FIBGMToProcExtent_Shared_Win,IERROR) - CALL MPI_FETCH_AND_OP(jBGM,dummyInt,MPI_INTEGER,0,INT(((ProcRank)*(3)*(2) + (2-1)*(2) + (2-1))*SIZE_INT,MPI_ADDRESS_KIND),MPI_MAX,FIBGMToProcExtent_Shared_Win,IERROR) - CALL MPI_FETCH_AND_OP(kBGM,dummyInt,MPI_INTEGER,0,INT(((ProcRank)*(3)*(2) + (3-1)*(2) + (2-1))*SIZE_INT,MPI_ADDRESS_KIND),MPI_MAX,FIBGMToProcExtent_Shared_Win,IERROR) END DO END DO END DO + + ! Store the min/max extent + CALL MPI_FETCH_AND_OP(ElemToBGM_Shared(1,iElem),dummyInt,MPI_INTEGER,0,INT(((ProcRank)*(3)*(2) + (1-1)*(2) + (1-1))*SIZE_INT,MPI_ADDRESS_KIND),MPI_MIN,FIBGMToProcExtent_Shared_Win,IERROR) + CALL MPI_FETCH_AND_OP(ElemToBGM_Shared(3,iElem),dummyInt,MPI_INTEGER,0,INT(((ProcRank)*(3)*(2) + (2-1)*(2) + (1-1))*SIZE_INT,MPI_ADDRESS_KIND),MPI_MIN,FIBGMToProcExtent_Shared_Win,IERROR) + CALL MPI_FETCH_AND_OP(ElemToBGM_Shared(5,iElem),dummyInt,MPI_INTEGER,0,INT(((ProcRank)*(3)*(2) + (3-1)*(2) + (1-1))*SIZE_INT,MPI_ADDRESS_KIND),MPI_MIN,FIBGMToProcExtent_Shared_Win,IERROR) + CALL MPI_FETCH_AND_OP(ElemToBGM_Shared(2,iElem),dummyInt,MPI_INTEGER,0,INT(((ProcRank)*(3)*(2) + (1-1)*(2) + (2-1))*SIZE_INT,MPI_ADDRESS_KIND),MPI_MAX,FIBGMToProcExtent_Shared_Win,IERROR) + CALL MPI_FETCH_AND_OP(ElemToBGM_Shared(4,iElem),dummyInt,MPI_INTEGER,0,INT(((ProcRank)*(3)*(2) + (2-1)*(2) + (2-1))*SIZE_INT,MPI_ADDRESS_KIND),MPI_MAX,FIBGMToProcExtent_Shared_Win,IERROR) + CALL MPI_FETCH_AND_OP(ElemToBGM_Shared(6,iElem),dummyInt,MPI_INTEGER,0,INT(((ProcRank)*(3)*(2) + (3-1)*(2) + (2-1))*SIZE_INT,MPI_ADDRESS_KIND),MPI_MAX,FIBGMToProcExtent_Shared_Win,IERROR) + ! MPI_FETCH_AND_OP does guarantee completion before MPI_WIN_FLUSH, so ensure it before leaving the scope + CALL MPI_WIN_FLUSH(0,FIBGMToProcExtent_Shared_Win,iError) END DO -CALL MPI_WIN_FLUSH(0,FIBGM_nTotalElems_Shared_Win,iError) -CALL MPI_WIN_FLUSH(0,FIBGMToProcFlag_Shared_Win ,iError) -CALL MPI_WIN_FLUSH(0,FIBGMToProcExtent_Shared_Win,iError) CALL BARRIER_AND_SYNC(FIBGMToProcFlag_Shared_Win ,MPI_COMM_SHARED) CALL BARRIER_AND_SYNC(FIBGMToProcExtent_Shared_Win,MPI_COMM_SHARED) CALL BARRIER_AND_SYNC(FIBGM_nTotalElems_Shared_Win,MPI_COMM_SHARED) @@ -1517,14 +1536,16 @@ SUBROUTINE FinalizeBGM() #if USE_LOADBALANCE END IF IF(.NOT. ((PerformLoadBalance.AND.(.NOT.UseH5IOLoadBalance))) )THEN +#endif /*USE_LOADBALANCE*/ ! Mapping arrays are only allocated if not running on one node IF (nComputeNodeProcessors.NE.nProcessors_Global) THEN CALL UNLOCK_AND_FREE(GlobalElem2CNTotalElem_Shared_Win) END IF ! nComputeNodeProcessors.NE.nProcessors_Global +#if USE_LOADBALANCE END IF ! .NOT. ((PerformLoadBalance.AND.(.NOT.UseH5IOLoadBalance)) .AND. DoDeposition) #endif /*USE_LOADBALANCE*/ -!CALL UNLOCK_AND_FREE(ElemToBGM_Shared_Win) +CALL UNLOCK_AND_FREE(ElemToBGM_Shared_Win) CALL UNLOCK_AND_FREE(BoundsOfElem_Shared_Win) CALL UNLOCK_AND_FREE(FIBGM_nTotalElems_Shared_Win) CALL UNLOCK_AND_FREE(FIBGM_nElems_Shared_Win) @@ -1578,24 +1599,24 @@ SUBROUTINE FinalizeBGM() END IF ! nComputeNodeProcessors.NE.nProcessors_Global ADEALLOCATE(CNTotalSide2GlobalSide) ADEALLOCATE(CNTotalSide2GlobalSide_Shared) -#endif /*USE_MPI*/ -#if USE_MPI CALL FinalizeHaloInfo() -#endif /*USE_MPI*/ #if USE_LOADBALANCE ! This will be deallocated in FinalizeDeposition() when using load balance !IF(.NOT. ((PerformLoadBalance.AND.(.NOT.UseH5IOLoadBalance)).AND.DoDeposition) )THEN ! Note that no inquiry for DoDeposition is made here because the surface charging container is to be preserved IF(.NOT. ((PerformLoadBalance.AND.(.NOT.UseH5IOLoadBalance))) )THEN +#endif /*USE_LOADBALANCE*/ ! Mapping arrays are only allocated if not running on one node IF (nComputeNodeProcessors.NE.nProcessors_Global) THEN ADEALLOCATE(GlobalElem2CNTotalElem) ADEALLOCATE(GlobalElem2CNTotalElem_Shared) END IF ! nComputeNodeProcessors.NE.nProcessors_Global +#if USE_LOADBALANCE END IF ! .NOT. ((PerformLoadBalance.AND.(.NOT.UseH5IOLoadBalance)) .AND. DoDeposition) #endif /*USE_LOADBALANCE*/ +#endif /*USE_MPI*/ END SUBROUTINE FinalizeBGM @@ -2001,10 +2022,10 @@ END SUBROUTINE CheckRotPeriodicSides SUBROUTINE CheckInterPlaneSides(EnlargeBGM) !=================================================================================================================================== !> checks the elements against inter plane -!> In addition to halo flat elements (normal halo region), find all elements on both side of a intermediate plane that +!> In addition to halo flat elements (normal halo region), find all elements on both side of a intermediate plane that !> are within range of the proc during a loop over all BCs: !> (1) Loop over all compute-node elements and check if they are within InterplaneRegion => Node is within InterplaneRegion -!> (2) Loop over all elements that are NOT on the compute node and add them as halo elements if they are within the corresponding +!> (2) Loop over all elements that are NOT on the compute node and add them as halo elements if they are within the corresponding !> InterplaneRegion !=================================================================================================================================== ! MODULES ! @@ -2058,7 +2079,7 @@ SUBROUTINE CheckInterPlaneSides(EnlargeBGM) END IF END DO IF(InInterPlaneRegion) THEN -! (2) Loop over all elements that are NOT on the compute node and add them as halo elements if they are within the corresponding +! (2) Loop over all elements that are NOT on the compute node and add them as halo elements if they are within the corresponding ! InterplaneRegion DO iElem = firstElem,lastElem ! only consider elements that are not already flagged diff --git a/src/particles/particle_mesh/particle_mesh.f90 b/src/particles/particle_mesh/particle_mesh.f90 index a5a21aacd..5dbdc1fd5 100644 --- a/src/particles/particle_mesh/particle_mesh.f90 +++ b/src/particles/particle_mesh/particle_mesh.f90 @@ -75,18 +75,23 @@ SUBROUTINE DefineParametersParticleMesh() CALL prms%CreateLogicalOption( 'TriaSurfaceFlux'& , 'Using Triangle-aproximation [T] or (bi-)linear and bezier (curved) description [F] of sides for surfaceflux.'//& ' Default is set to TriaTracking') -CALL prms%CreateLogicalOption( 'DisplayLostParticles'& - , 'Display position, velocity, species and host element of particles lost during particle tracking (TrackingMethod = '//& - 'triatracking, tracing)','.FALSE.') +CALL prms%CreateLogicalOption( 'DisplayLostParticles' , 'Display position, velocity, species and host element of particles lost during particle tracking (TrackingMethod = triatracking, tracing)','.FALSE.') CALL prms%CreateLogicalOption( 'CountNbrOfLostParts'& , 'Count the number of lost particles during tracking that cannot be found with fallbacks. Additionally, the lost particle '//& 'information is stored in a PartStateLost*.h5 file. When particles are not found during restart in their host cell '//& '(sanity check), they are marked missing and are also written to PartStateLost*.h5 file even if they are re-located '//& 'on a different processor.','.TRUE.') +CALL prms%CreateIntOption( 'PhotonModeBPO' , 'Output mode to store position, direction, host element etc. of rays/photons in PartStateBoundary.h5 (only radiation transport or ray tracing solver):\n'& + '0: Output nothing to PartStateBoundary.h5\n'& + '1: Output the initial position of the rays and their direction vector\n'& + '2: Output initial position and all calculated intersection points calculated in radtrans tracking\n'& + ,'0') + CALL prms%CreateLogicalOption( 'UsePhotonTriaTracking', 'Activates usage of TriaTracking methods for photon tracking or Bilinear methods (default is True). Can only be selected when ray tracing is actually performed.','.TRUE.') +CALL prms%CreateLogicalOption( 'DoBoundaryParticleOutputRay', 'Activates output of emission particles by ray tracing SEE and ray tracing volume ionization to PartStateBoundary.h5 (with negative species IDs to indicate creation)','.FALSE.') CALL prms%CreateIntOption( 'PartOut'& , 'If compiled with CODE_ANALYZE flag: For This particle number every tracking information is written as STDOUT.','0') CALL prms%CreateIntOption( 'MPIRankOut'& - , 'If compiled with CODE_ANALYZE flag: This MPI-Proc writes the tracking information for the defined PartOut.','0') + , 'If compiled with CODE_ANALYZE flag: This MPI-Proc writes the tracking information for the defined PartOut.','-1') CALL prms%CreateLogicalOption( 'MeasureTrackTime'& , 'If .TRUE. then the time how long the tracking routines are called are sampled and written for each MPI-Proc.','.FALSE.') CALL prms%CreateLogicalOption( 'CartesianPeriodic'& @@ -146,7 +151,7 @@ SUBROUTINE InitParticleMesh() USE MOD_Preproc USE MOD_Mesh_Tools ,ONLY: InitGetGlobalElemID,InitGetCNElemID,GetCNElemID USE MOD_Mesh_Tools ,ONLY: InitGetGlobalSideID,InitGetCNSideID,GetGlobalSideID,InitElemNodeIDs -USE MOD_Mesh_Vars ,ONLY: deleteMeshPointer,NodeCoords +USE MOD_Mesh_Vars ,ONLY: deleteMeshPointer!,NodeCoords USE MOD_Mesh_Vars ,ONLY: NGeo,NGeoElevated USE MOD_Mesh_Vars ,ONLY: useCurveds #if USE_MPI @@ -157,11 +162,8 @@ SUBROUTINE InitParticleMesh() USE MOD_Particle_Mesh_Tools ,ONLY: InitPEM_LocalElemID,InitPEM_CNElemID,GetMeshMinMax,IdentifyElemAndSideType USE MOD_Particle_Mesh_Tools ,ONLY: CalcParticleMeshMetrics,InitParticleGeometry,CalcBezierControlPoints USE MOD_Particle_Mesh_Tools ,ONLY: CalcXCL_NGeo -USE MOD_Particle_Surfaces ,ONLY: GetSideSlabNormalsAndIntervals USE MOD_Particle_Surfaces_Vars ,ONLY: BezierSampleN,BezierSampleXi,SurfFluxSideSize,TriaSurfaceFlux USE MOD_Particle_Surfaces_Vars ,ONLY: BezierElevation -USE MOD_Particle_Surfaces_Vars ,ONLY: BezierControlPoints3D,BezierControlPoints3DElevated,SideSlabNormals,SideSlabIntervals -USE MOD_Particle_Surfaces_Vars ,ONLY: BoundingBoxIsEmpty USE MOD_Particle_Tracking_Vars ,ONLY: MeasureTrackTime,FastPeriodic,CountNbrOfLostParts,CartesianPeriodic USE MOD_Particle_Tracking_Vars ,ONLY: NbrOfLostParticles,NbrOfLostParticlesTotal,NbrOfLostParticlesTotal_old USE MOD_Particle_Tracking_Vars ,ONLY: PartStateLostVecLength,PartStateLost,PartLostDataSize @@ -178,6 +180,8 @@ SUBROUTINE InitParticleMesh() ! USE MOD_MPI_Vars ,ONLY: offsetMPISides_YOUR #endif /*CODE_ANALYZE*/ #if USE_MPI +USE MOD_IO_HDF5 ,ONLY: AddToElemData,ElementOut +USE MOD_Mesh_Vars ,ONLY: nElems USE MOD_Particle_BGM ,ONLY: WriteHaloInfo USE MOD_MPI_Shared USE MOD_MPI_Shared_Vars @@ -185,13 +189,16 @@ SUBROUTINE InitParticleMesh() #endif /* USE_MPI */ USE MOD_Particle_Mesh_Build ,ONLY: BuildElementRadiusTria,BuildElemTypeAndBasisTria,BuildEpsOneCell,BuildBCElemDistance USE MOD_Particle_Mesh_Build ,ONLY: BuildNodeNeighbourhood,BuildElementOriginShared,BuildElementBasisAndRadius -USE MOD_Particle_Mesh_Build ,ONLY: BuildSideOriginAndRadius,BuildLinearSideBaseVectors +USE MOD_Particle_Mesh_Build ,ONLY: BuildSideOriginAndRadius,BuildLinearSideBaseVectors,BuildSideSlabAndBoundingBox #if USE_LOADBALANCE USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance #endif /*USE_LOADBALANCE*/ USE MOD_PICDepo_Shapefunction_Tools, ONLY:InitShapeFunctionDimensionalty -USE MOD_IO_HDF5 ,ONLY: AddToElemData,ElementOut -USE MOD_Mesh_Vars ,ONLY: nElems +USE MOD_Particle_Boundary_Init ,ONLY: InitPartStateBoundary +USE MOD_Particle_Boundary_Vars ,ONLY: DoBoundaryParticleOutputHDF5,nSurfSample,DoBoundaryParticleOutputRay +USE MOD_Photon_TrackingVars ,ONLY: PhotonModeBPO,UsePhotonTriaTracking +USE MOD_RayTracing_Vars ,ONLY: UseRayTracing +USE MOD_RayTracing_Vars ,ONLY: PerformRayTracing !USE MOD_DSMC_Vars ,ONLY: DSMC ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -203,7 +210,6 @@ SUBROUTINE InitParticleMesh() ! LOCAL VARIABLES INTEGER :: RefMappingGuessProposal INTEGER :: iSample -INTEGER :: firstSide,lastSide,iSide,SideID CHARACTER(LEN=2) :: tmpStr #if !USE_MPI INTEGER :: ALLOCSTAT @@ -212,12 +218,16 @@ SUBROUTINE InitParticleMesh() ! TODO ! REAL :: dx,dy,dz #endif /*CODE_ANALYZE*/ +CHARACTER(3) :: hilf !=================================================================================================================================== LBWRITE(UNIT_StdOut,'(132("-"))') LBWRITE(UNIT_stdOut,'(A)')' INIT PARTICLE MESH ...' IF(ParticleMeshInitIsDone) CALL abort(__STAMP__, ' Particle-Mesh is already initialized.') +WRITE(UNIT=hilf,FMT='(I0)') NGeo +nSurfSample = GETINT('DSMC-nSurfSample',TRIM(hilf)) + #if USE_MPI IF(DoParticleLatencyHiding)THEN ! Exchange elements may receive particles during MPI communication and cannot be used for latency hiding @@ -227,15 +237,22 @@ SUBROUTINE InitParticleMesh() END IF ! DoParticleLatencyHiding #endif /*USE_MPI*/ +! Check if Bezier control points are required for high-order surface sampling +nSurfSampleAndTriaTracking = .FALSE. ! default +IF((TrackingMethod.EQ.TRIATRACKING).AND.(Symmetry%Order.EQ.3).AND.(nSurfSample.GT.1)) nSurfSampleAndTriaTracking = .TRUE. + ! Potentially curved elements. FIBGM needs to be built on BezierControlPoints rather than NodeCoords to avoid missing elements -IF (TrackingMethod.EQ.TRACING .OR. TrackingMethod.EQ.REFMAPPING) THEN +IF (TrackingMethod.EQ.TRACING .OR. TrackingMethod.EQ.REFMAPPING .OR. nSurfSampleAndTriaTracking .OR. UseRayTracing) THEN + UseBezierControlPoints = .TRUE. ! Bezier elevation now more important than ever, also determines size of FIBGM extent BezierElevation = GETINT('BezierElevation') NGeoElevated = NGeo + BezierElevation CALL CalcParticleMeshMetrics() ! Required for Elem_xGP_Shared and dXCL_NGeo_Shared CALL CalcXCL_NGeo() ! Required for XCL_NGeo_Shared - CALL CalcBezierControlPoints() ! Required for BezierControlPoints3D and BezierControlPoints3DElevated + CALL CalcBezierControlPoints() ! Required for BezierControlPoints3D and BezierControlPoints3DElevated (requires XCL_NGeo_Shared) +ELSE + UseBezierControlPoints = .FALSE. END IF ! Mesh min/max must be built on BezierControlPoint for possibly curved elements @@ -291,11 +308,27 @@ SUBROUTINE InitParticleMesh() #if USE_LOADBALANCE END IF #endif -DisplayLostParticles = GETLOGICAL('DisplayLostParticles') +DisplayLostParticles = GETLOGICAL('DisplayLostParticles') + +! Ray tracing information to .h5 for debugging when using the radiation transport model or pure ray tracing +PhotonModeBPO = GETINT('PhotonModeBPO') +! Use TriaTracking methods for photon tracking or Bilinear methods (default is UsePhotonTriaTracking=T) +IF(PerformRayTracing)THEN + UsePhotonTriaTracking = GETLOGICAL('UsePhotonTriaTracking') +ELSE + UsePhotonTriaTracking = .TRUE. +END IF ! PerformRayTracing +! Activate output of emission particles by ray tracing SEE and ray tracing volume ionization to PartStateBoundary.h5 (with negative species IDs to indicate creation +DoBoundaryParticleOutputRay = GETLOGICAL('DoBoundaryParticleOutputRay') +! Check if DoBoundaryParticleOutputHDF5 is already activated and PartStateBoundary therefore already allocated +IF((PhotonModeBPO.GE.1) .AND.(.NOT.DoBoundaryParticleOutputHDF5)) DoBoundaryParticleOutputHDF5 = .TRUE. +IF((DoBoundaryParticleOutputRay).AND.(.NOT.DoBoundaryParticleOutputHDF5)) DoBoundaryParticleOutputHDF5 = .TRUE. + +IF(DoBoundaryParticleOutputHDF5) CALL InitPartStateBoundary() #ifdef CODE_ANALYZE -PARTOUT = GETINT('PartOut','0') -MPIRankOut = GETINT('MPIRankOut','0') +PARTOUT = GETINT('PartOut') +MPIRankOut = GETINT('MPIRankOut') #endif /*CODE_ANALYZE*/ MeasureTrackTime = GETLOGICAL('MeasureTrackTime') @@ -326,9 +359,7 @@ SUBROUTINE InitParticleMesh() epsInCell = SQRT(3.0*RefMappingEps) IF((RefMappingGuess.LT.1).OR.(RefMappingGuess.GT.4))THEN - CALL abort(& -__STAMP__ & -,'Wrong guessing method for mapping from physical space in reference space.',RefMappingGuess,999.) + CALL abort(__STAMP__,'Wrong guessing method for mapping from physical space in reference space.',RefMappingGuess,999.) END IF WRITE(tmpStr,'(L1)') (TrackingMethod.EQ.TRIATRACKING) @@ -353,117 +384,57 @@ SUBROUTINE InitParticleMesh() IF(DoVirtualCellMerge) FindNeighbourElems = .TRUE. +! Build ConcaveElemSide_Shared, ElemSideNodeID_Shared, ElemMidPoint_Shared +CALL InitParticleGeometry() + SELECT CASE(TrackingMethod) CASE(TRIATRACKING) - CALL InitParticleGeometry() CALL InitElemNodeIDs() ! Compute convex element radius^2 - CALL BuildElementRadiusTria() + CALL BuildElementRadiusTria() ! Required for ElemBaryNGeo_Shared, ElemRadius2NGEO_Shared, ElemRadiusNGEO_Shared (only for shape function) ! Interpolation needs coordinates in reference system !IF (DoInterpolation.OR.DSMC%UseOctree) THEN ! use this in future if possible - IF (DoInterpolation.OR.DoDeposition) THEN - CALL CalcParticleMeshMetrics() ! Required for Elem_xGP_Shared and dXCL_NGeo_Shared - CALL CalcXCL_NGeo() ! Required for XCL_NGeo_Shared - CALL BuildElemTypeAndBasisTria() ! Required for ElemCurved, XiEtaZetaBasis and slenXiEtaZetaBasis. Needs XCL_NGeo_Shared + IF (DoInterpolation.OR.DoDeposition.OR.UseRayTracing) THEN + ! Do not call these functions twice. This is already done above + IF(.NOT.UseBezierControlPoints)THEN + CALL CalcParticleMeshMetrics() ! Required for Elem_xGP_Shared and dXCL_NGeo_Shared + CALL CalcXCL_NGeo() ! Required for XCL_NGeo_Shared + END IF ! .NOT.UseBezierControlPoints + CALL BuildElemTypeAndBasisTria() ! Required for ElemCurved_Shared, XiEtaZetaBasis_Shared, slenXiEtaZetaBasis_Shared. Needs XCL_NGeo_Shared END IF ! DoInterpolation.OR.DSMC%UseOctree IF (DoDeposition) CALL BuildEpsOneCell() + IF(.NOT.UsePhotonTriaTracking)THEN + ! Build stuff required for bilinear tracing algorithms + CALL BuildSideSlabAndBoundingBox() ! Required for SideSlabNormals_Shared, SideSlabIntervals_Shared, BoundingBoxIsEmpty_Shared + + ! Check the side type (planar, bilinear, curved) + CALL IdentifyElemAndSideType() ! Builds ElemCurved_Shared, SideType_Shared, SideDistance_Shared, SideNormVec_Shared + + ! Get basevectors for (bi-)linear sides + CALL BuildLinearSideBaseVectors() ! Required for BaseVectors0_Shared, BaseVectors1_Shared, BaseVectors2_Shared, BaseVectors3_Shared, BaseVectorsScale_Shared + END IF ! UsePhotonTriaTracking + CASE(TRACING,REFMAPPING) - ! ElemMidPoint_Shared required - IF(TriaSurfaceFlux.OR.TRIM(DepositionType).EQ.'shape_function_adaptive') CALL InitParticleGeometry() + ! Build stuff required for tracing algorithms + CALL BuildSideSlabAndBoundingBox() ! Required for SideSlabNormals_Shared, SideSlabIntervals_Shared, BoundingBoxIsEmpty_Shared + ! ElemNodeID_Shared required IF(FindNeighbourElems) CALL InitElemNodeIDs() -#if USE_MPI - CALL Allocate_Shared((/3,3,nComputeNodeTotalSides/),SideSlabNormals_Shared_Win,SideSlabNormals_Shared) - CALL MPI_WIN_LOCK_ALL(0,SideSlabNormals_Shared_Win,IERROR) - CALL Allocate_Shared((/6,nComputeNodeTotalSides/),SideSlabIntervals_Shared_Win,SideSlabIntervals_Shared) - CALL MPI_WIN_LOCK_ALL(0,SideSlabIntervals_Shared_Win,IERROR) - CALL Allocate_Shared((/nComputeNodeTotalSides/),BoundingBoxIsEmpty_Shared_Win,BoundingBoxIsEmpty_Shared) - CALL MPI_WIN_LOCK_ALL(0,BoundingBoxIsEmpty_Shared_Win,IERROR) - firstSide = INT(REAL (myComputeNodeRank )*REAL(nComputeNodeTotalSides)/REAL(nComputeNodeProcessors))+1 - lastSide = INT(REAL((myComputeNodeRank+1))*REAL(nComputeNodeTotalSides)/REAL(nComputeNodeProcessors)) - SideSlabNormals => SideSlabNormals_Shared - SideSlabIntervals => SideSlabIntervals_Shared - BoundingBoxIsEmpty => BoundingBoxIsEmpty_Shared - CALL MPI_BARRIER(MPI_COMM_SHARED,iError) -#else - ALLOCATE(SideSlabNormals(1:3,1:3,1:nNonUniqueGlobalSides) & - ,SideSlabIntervals( 1:6,1:nNonUniqueGlobalSides) & - ,BoundingBoxIsEmpty( 1:nNonUniqueGlobalSides) & - ,STAT=ALLOCSTAT) - IF (ALLOCSTAT.NE.0) CALL ABORT(__STAMP__,' Cannot allocate SideMetrics arrays!') - firstSide = 1 - lastSide = nNonUniqueGlobalSides -#endif /* USE_MPI */ -! TODO: bounding box volumes must be calculated for all unique sides. -!#ifdef CODE_ANALYZE -! ALLOCATE(SideBoundingBoxVolume(nSides)) -!#endif /*CODE_ANALYZE*/ - - IF (BezierElevation.GT.0) THEN - DO iSide = firstSide,LastSide - ! ignore sides that are not on the compute node - ! IF (GetCNElemID(SideInfo_Shared(SIDE_ELEMID,iSide)).EQ.-1) CYCLE - - SideID = GetGlobalSideID(iSide) - - ! Ignore small mortar sides attached to big mortar sides - IF (SideInfo_Shared(SIDE_LOCALID,SideID).LT.1 .OR. SideInfo_Shared(SIDE_LOCALID,SideID).GT.6) CYCLE - - ! BezierControlPoints are always on nonUniqueGlobalSide - CALL GetSideSlabNormalsAndIntervals(BezierControlPoints3DElevated(1:3,0:NGeoElevated,0:NGeoElevated,SideID) & - ,SideSlabNormals( 1:3,1:3,iSide) & - ,SideSlabInterVals( 1:6 ,iSide) & - ,BoundingBoxIsEmpty(iSide)) - END DO - ELSE - DO iSide=firstSide,LastSide - ! ignore sides that are not on the compute node - ! IF (GetCNElemID(SideInfo_Shared(SIDE_ELEMID,iSide)).EQ.-1) CYCLE - - SideID = GetGlobalSideID(iSide) - - ! Ignore small mortar sides attached to big mortar sides - IF (SideInfo_Shared(SIDE_LOCALID,SideID).LT.1 .OR. SideInfo_Shared(SIDE_LOCALID,SideID).GT.6) CYCLE - - ! BezierControlPoints are always on nonUniqueGlobalSide - CALL GetSideSlabNormalsAndIntervals(BezierControlPoints3D(1:3,0:NGeo,0:NGeo,SideID) & - ,SideSlabNormals( 1:3,1:3,iSide) & - ,SideSlabInterVals( 1:6 ,iSide) & - ,BoundingBoxIsEmpty(iSide)) - END DO - END IF -#if USE_MPI - CALL BARRIER_AND_SYNC(SideSlabNormals_Shared_Win ,MPI_COMM_SHARED) - CALL BARRIER_AND_SYNC(SideSlabIntervals_Shared_Win ,MPI_COMM_SHARED) - CALL BARRIER_AND_SYNC(BoundingBoxIsEmpty_Shared_Win,MPI_COMM_SHARED) -#endif /* USE_MPI */ - !#ifdef CODE_ANALYZE - ! TODO: bounding box volumes must be calculated for all unique sides. - ! offsetSideID = ElemInfo_Shared(SideIf - ! DO iSide=offsetMPISides_YOUR,LastSide - ! dx=ABS(SideSlabIntervals(2)-SideSlabIntervals(1)) - ! dy=ABS(SideSlabIntervals(4)-SideSlabIntervals(3)) - ! dz=ABS(SideSlabIntervals(6)-SideSlabIntervals(5)) - ! SideID = SideInfo - ! SideBoundingBoxVolume(SideID)=dx*dy*dz - ! END DO - !#endif /*CODE_ANALYZE*/ - ! Compute element bary and element radius for node elements (with halo region) CALL BuildElementOriginShared() ! Check the side type (planar, bilinear, curved) - CALL IdentifyElemAndSideType() + CALL IdentifyElemAndSideType() ! Required for ElemCurved_Shared, SideType_Shared, SideDistance_Shared, SideNormVec_Shared ! Compute the element XiEtaZetaBasis and the radius of the convex hull - CALL BuildElementBasisAndRadius() + CALL BuildElementBasisAndRadius() ! Required for ElemRadiusNGeo_Shared, ElemRadius2NGeo_Shared, XiEtaZetaBasis_Shared, slenXiEtaZetaBasis_Shared ! Get basevectors for (bi-)linear sides - CALL BuildLinearSideBaseVectors() + CALL BuildLinearSideBaseVectors() ! Required for BaseVectors0_Shared, BaseVectors1_Shared, BaseVectors2_Shared, BaseVectors3_Shared, BaseVectorsScale_Shared IF (TrackingMethod.EQ.REFMAPPING) THEN ! Identify BCSides and build side origin and radius @@ -499,9 +470,9 @@ SUBROUTINE InitParticleMesh() ParticleMeshInitIsDone=.TRUE. -LBWRITE(UNIT_stdOut,'(A)') " NOW CALLING deleteMeshPointer..." +LBWRITE(UNIT_stdOut,'(A)') " InitParticleMesh: NOW CALLING deleteMeshPointer..." CALL deleteMeshPointer() -DEALLOCATE(NodeCoords) +!DEALLOCATE(NodeCoords) LBWRITE(UNIT_stdOut,'(A)')' INIT PARTICLE MESH DONE!' LBWRITE(UNIT_StdOut,'(132("-"))') @@ -516,13 +487,14 @@ SUBROUTINE FinalizeParticleMesh() ! MODULES USE MOD_Globals USE MOD_Particle_Mesh_Vars +USE MOD_RayTracing_Vars ,ONLY: UseRayTracing #if USE_MPI USE MOD_Particle_Surfaces_Vars ,ONLY: BezierElevation USE MOD_PICDepo_Vars ,ONLY: DepositionType USE MOD_PICInterpolation_Vars ,ONLY: DoInterpolation #endif /*USE_MPI*/ USE MOD_Particle_BGM ,ONLY: FinalizeBGM -USE MOD_Particle_Mesh_Readin ,ONLY: FinalizeMeshReadin +USE MOD_Mesh_ReadIn ,ONLY: FinalizeMeshReadin USE MOD_Particle_Tracking_Vars ,ONLY: TrackingMethod,Distance,ListDistance,PartStateLost #if USE_MPI USE MOD_MPI_Shared_vars ,ONLY: MPI_COMM_SHARED @@ -535,6 +507,7 @@ SUBROUTINE FinalizeParticleMesh() USE MOD_LoadBalance_Vars ,ONLY: ElemTime #endif /*USE_LOADBALANCE*/ #endif /*USE_MPI*/ +USE MOD_Photon_TrackingVars ,ONLY: UsePhotonTriaTracking ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -548,24 +521,24 @@ SUBROUTINE FinalizeParticleMesh() !=================================================================================================================================== ! Particle mesh readin happens during mesh readin, finalize with gathered routine here -CALL FinalizeMeshReadin() +CALL FinalizeMeshReadin(2) CALL FinalizeBGM() SELECT CASE (TrackingMethod) + ! ============================================================================= ! RefMapping, Tracing CASE(REFMAPPING,TRACING) + ! ============================================================================= ! First, free every shared memory window. This requires MPI_BARRIER as per MPI3.1 specification #if USE_MPI CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) ! InitParticleGeometry() - IF(TRIM(DepositionType).EQ.'shape_function_adaptive')THEN - CALL UNLOCK_AND_FREE(ConcaveElemSide_Shared_Win) - CALL UNLOCK_AND_FREE(ElemSideNodeID_Shared_Win) - CALL UNLOCK_AND_FREE(ElemMidPoint_Shared_Win) - END IF ! TRIM(DepositionType).EQ.'shape_function_adaptive' + CALL UNLOCK_AND_FREE(ConcaveElemSide_Shared_Win) + CALL UNLOCK_AND_FREE(ElemSideNodeID_Shared_Win) + CALL UNLOCK_AND_FREE(ElemMidPoint_Shared_Win) ! BuildSideOriginAndRadius() IF (TrackingMethod.EQ.REFMAPPING) THEN @@ -589,7 +562,7 @@ SUBROUTINE FinalizeParticleMesh() END IF !PerformLoadBalance #endif /*USE_LOADBALANCE*/ - ! GetSideSlabNormalsAndIntervals() (allocated in particle_mesh.f90) + ! BuildSideSlabAndBoundingBox() builds SideSlabNormals_Shared, SideSlabIntervals_Shared, BoundingBoxIsEmpty_Shared CALL UNLOCK_AND_FREE(SideSlabNormals_Shared_Win) CALL UNLOCK_AND_FREE(SideSlabIntervals_Shared_Win) CALL UNLOCK_AND_FREE(BoundingBoxIsEmpty_Shared_Win) @@ -658,7 +631,7 @@ SUBROUTINE FinalizeParticleMesh() END IF !PerformLoadBalance #endif /*USE_LOADBALANCE*/ - ! GetSideSlabNormalsAndIntervals() (allocated in particle_mesh.f90) + ! BuildSideSlabAndBoundingBox() builds SideSlabNormals_Shared, SideSlabIntervals_Shared, BoundingBoxIsEmpty_Shared ADEALLOCATE(SideSlabNormals_Shared) ADEALLOCATE(SideSlabIntervals_Shared) ADEALLOCATE(BoundingBoxIsEmpty_Shared) @@ -699,8 +672,10 @@ SUBROUTINE FinalizeParticleMesh() ! ! Tracing ! CASE(TRACING) + ! ============================================================================= ! TriaTracking CASE(TRIATRACKING) + ! ============================================================================= ! First, free every shared memory window. This requires MPI_BARRIER as per MPI3.1 specification #if USE_MPI CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) @@ -710,6 +685,25 @@ SUBROUTINE FinalizeParticleMesh() CALL UNLOCK_AND_FREE(ElemSideNodeID_Shared_Win) CALL UNLOCK_AND_FREE(ElemMidPoint_Shared_Win) + IF(.NOT.UsePhotonTriaTracking)THEN + ! GetSideSlabNormalsAndIntervals() + CALL UNLOCK_AND_FREE(SideSlabNormals_Shared_Win) + CALL UNLOCK_AND_FREE(SideSlabIntervals_Shared_Win) + CALL UNLOCK_AND_FREE(BoundingBoxIsEmpty_Shared_Win) + + ! IdentifyElemAndSideType() + CALL UNLOCK_AND_FREE(SideType_Shared_Win) + CALL UNLOCK_AND_FREE(SideDistance_Shared_Win) + CALL UNLOCK_AND_FREE(SideNormVec_Shared_Win) + + ! BuildLinearSideBaseVectors() + CALL UNLOCK_AND_FREE(BaseVectors0_Shared_Win) + CALL UNLOCK_AND_FREE(BaseVectors1_Shared_Win) + CALL UNLOCK_AND_FREE(BaseVectors2_Shared_Win) + CALL UNLOCK_AND_FREE(BaseVectors3_Shared_Win) + CALL UNLOCK_AND_FREE(BaseVectorsScale_Shared_Win) + END IF ! .NOT.UsePhotonTriaTracking + ! BuildElementRadiusTria() CALL UNLOCK_AND_FREE(ElemBaryNGeo_Shared_Win) CALL UNLOCK_AND_FREE(ElemRadius2NGeo_Shared_Win) @@ -719,7 +713,7 @@ SUBROUTINE FinalizeParticleMesh() END IF !IF (DoInterpolation.OR.DSMC%UseOctree) THEN ! use this in future if possible - IF (DoInterpolation.OR.DoDeposition) THEN + IF (DoInterpolation.OR.DoDeposition.OR.UseRayTracing.OR.nSurfSampleAndTriaTracking) THEN #if USE_LOADBALANCE IF (.NOT.PerformLoadBalance) THEN #endif /*USE_LOADBALANCE*/ @@ -731,15 +725,29 @@ SUBROUTINE FinalizeParticleMesh() END IF !PerformLoadBalance #endif /*USE_LOADBALANCE*/ - ! BuildElemTypeAndBasisTria() - CALL UNLOCK_AND_FREE(ElemCurved_Shared_Win) - CALL UNLOCK_AND_FREE(XiEtaZetaBasis_Shared_Win) - CALL UNLOCK_AND_FREE(slenXiEtaZetaBasis_Shared_Win) - END IF ! DoInterpolation + IF (DoInterpolation.OR.DoDeposition.OR.UseRayTracing) THEN + ! BuildElemTypeAndBasisTria() + CALL UNLOCK_AND_FREE(ElemCurved_Shared_Win) + CALL UNLOCK_AND_FREE(XiEtaZetaBasis_Shared_Win) + CALL UNLOCK_AND_FREE(slenXiEtaZetaBasis_Shared_Win) + END IF ! DoInterpolation.OR.DoDeposition.OR.UseRayTracing + END IF ! DoInterpolation.OR.DoDeposition.OR.UseRayTracing.OR.nSurfSampleAndTriaTracking ! BuildEpsOneCell() IF (DoDeposition) CALL UNLOCK_AND_FREE(ElemsJ_Shared_Win) +#if USE_LOADBALANCE + IF (.NOT.PerformLoadBalance) THEN +#endif /*USE_LOADBALANCE*/ + IF(UseBezierControlPoints)THEN + ! CalcBezierControlPoints() + CALL UNLOCK_AND_FREE(BezierControlPoints3D_Shared_Win) + IF (BezierElevation.GT.0) CALL UNLOCK_AND_FREE(BezierControlPoints3DElevated_Shared_Win) + END IF ! UseBezierControlPoints +#if USE_LOADBALANCE + END IF !PerformLoadBalance +#endif /*USE_LOADBALANCE*/ + CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) ! Then, free the pointers or arrays @@ -750,6 +758,10 @@ SUBROUTINE FinalizeParticleMesh() ADEALLOCATE(XCL_NGeo_Array) ADEALLOCATE(Elem_xGP_Array) ADEALLOCATE(dXCL_NGeo_Array) + + ! CalcBezierControlPoints() + ADEALLOCATE(BezierControlPoints3D_Shared) + ADEALLOCATE(BezierControlPoints3DElevated_Shared) #if USE_LOADBALANCE END IF !PerformLoadBalance #endif /*USE_LOADBALANCE*/ @@ -767,6 +779,25 @@ SUBROUTINE FinalizeParticleMesh() END IF !PerformLoadBalance #endif /*USE_LOADBALANCE*/ + IF(.NOT.UsePhotonTriaTracking)THEN + ! GetSideSlabNormalsAndIntervals() + ADEALLOCATE(SideSlabNormals_Shared) + ADEALLOCATE(SideSlabIntervals_Shared) + ADEALLOCATE(BoundingBoxIsEmpty_Shared) + + ! IdentifyElemAndSideType() + ADEALLOCATE(SideType_Shared) + ADEALLOCATE(SideDistance_Shared) + ADEALLOCATE(SideNormVec_Shared) + + ! BuildLinearSideBaseVectors() + ADEALLOCATE(BaseVectors0_Shared) + ADEALLOCATE(BaseVectors1_Shared) + ADEALLOCATE(BaseVectors2_Shared) + ADEALLOCATE(BaseVectors3_Shared) + ADEALLOCATE(BaseVectorsScale_Shared) + END IF ! .NOT.UsePhotonTriaTracking + ! BuildElementRadiusTria ADEALLOCATE(ElemBaryNGeo_Shared) ADEALLOCATE(ElemRadius2NGEO_Shared) @@ -830,6 +861,7 @@ SUBROUTINE FinalizeParticleMesh() SDEALLOCATE(GEO%PeriodicVectors) SDEALLOCATE(GEO%FIBGM) SDEALLOCATE(GEO%TFIBGM) +SDEALLOCATE(GEO%XMinMax) #if USE_MPI SDEALLOCATE(IsExchangeElem) #endif /*USE_MPI*/ diff --git a/src/particles/particle_mesh/particle_mesh_build.f90 b/src/particles/particle_mesh/particle_mesh_build.f90 index a79d9ed5e..e49103c4c 100644 --- a/src/particles/particle_mesh/particle_mesh_build.f90 +++ b/src/particles/particle_mesh/particle_mesh_build.f90 @@ -27,11 +27,115 @@ MODULE MOD_Particle_Mesh_Build PUBLIC:: BuildElementRadiusTria,BuildElemTypeAndBasisTria,BuildEpsOneCell,BuildBCElemDistance PUBLIC:: BuildNodeNeighbourhood,BuildElementOriginShared,BuildElementBasisAndRadius -PUBLIC:: BuildSideOriginAndRadius,BuildLinearSideBaseVectors +PUBLIC:: BuildSideOriginAndRadius,BuildLinearSideBaseVectors, BuildMesh2DInfo +PUBLIC:: BuildSideSlabAndBoundingBox !=================================================================================================================================== CONTAINS +SUBROUTINE BuildMesh2DInfo() +!=================================================================================================================================== +!> Routine determines a symmetry side and calculates the 2D (area faces in symmetry plane) and axisymmetric volumes (cells are +!> revolved around the symmetry axis). The symmetry side will be used later on to determine in which two directions the quadtree +!> shall refine the mesh, skipping the z-dimension to avoid an unnecessary refinement. +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_PreProc +USE MOD_Particle_Boundary_Vars ,ONLY: PartBound +USE MOD_Particle_Mesh_Vars ,ONLY: GEO +USE MOD_Particle_Mesh_Vars ,ONLY: ElemBaryNGeo +USE MOD_Particle_Mesh_Vars ,ONLY: NodeCoords_Shared,ElemSideNodeID_Shared, SideInfo_Shared +USE MOD_Mesh_Tools ,ONLY: GetGlobalElemID +USE MOD_Particle_Mesh_Tools ,ONLY: GetGlobalNonUniqueSideID +#if USE_MPI +USE MOD_MPI_Shared +USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_SHARED, nComputeNodeTotalElems +USE MOD_Particle_Mesh_Vars ,ONLY: ElemSideNodeID2D_Shared_Win, SideNormalEdge2D_Shared_Win +USE MOD_MPI_Shared_Vars ,ONLY: myComputeNodeRank, nComputeNodeProcessors +#else +USE MOD_Mesh_Vars ,ONLY: nElems +#endif /*USE_MPI*/ +USE MOD_Particle_Mesh_Vars ,ONLY: ElemSideNodeID2D_Shared, SideNormalEdge2D_Shared +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: SideID, iLocSide, iNode, iELem +REAL :: VecCell(2), FaceMidPoint(2), NormVec(2), EdgeVec(2), nVal +INTEGER :: firstElem,lastElem, GlobalElemID, tmpNode +LOGICAL :: DefineSide +!=================================================================================================================================== +#if USE_MPI +CALL Allocate_Shared((/2,6,nComputeNodeTotalElems/),ElemSideNodeID2D_Shared_Win,ElemSideNodeID2D_Shared) +CALL MPI_WIN_LOCK_ALL(0,ElemSideNodeID2D_Shared_Win,IERROR) +CALL Allocate_Shared((/4,6,nComputeNodeTotalElems/),SideNormalEdge2D_Shared_Win,SideNormalEdge2D_Shared) +CALL MPI_WIN_LOCK_ALL(0,SideNormalEdge2D_Shared_Win,IERROR) + +firstElem = INT(REAL( myComputeNodeRank *nComputeNodeTotalElems)/REAL(nComputeNodeProcessors))+1 +lastElem = INT(REAL((myComputeNodeRank+1)*nComputeNodeTotalElems)/REAL(nComputeNodeProcessors)) +#else +ALLOCATE(ElemSideNodeID2D_Shared(1:2,1:6,1:nElems)) +ALLOCATE(SideNormalEdge2D_Shared(1:4,1:6,1:nElems)) +firstElem = 1 +lastElem = nElems +#endif + +DO iElem = firstElem, lastElem + GlobalElemID = GetGlobalElemID(iElem) + DO iLocSide = 1, 6 + DefineSide = .TRUE. + SideID=GetGlobalNonUniqueSideID(GlobalElemID,iLocSide) + IF (SideInfo_Shared(SIDE_BCID,SideID).GT.0) THEN + IF (PartBound%TargetBoundCond(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID))).EQ.PartBound%SymmetryBC) THEN + ElemSideNodeID2D_Shared(:,iLocSide, iElem) = -1 + SideNormalEdge2D_Shared(:,iLocSide, iElem) = 0. + DefineSide = .FALSE. + END IF + END IF + + IF (DefineSide) THEN + tmpNode = 0 + DO iNode = 1, 4 + IF(NodeCoords_Shared(3,ElemSideNodeID_Shared(iNode,iLocSide,iElem)+1).GT.(GEO%zmaxglob+GEO%zminglob)/2.) THEN + tmpNode = tmpNode + 1 + ElemSideNodeID2D_Shared(tmpNode,iLocSide, iElem) = ElemSideNodeID_Shared(iNode,iLocSide,iElem)+1 + END IF + END DO + EdgeVec(1:2) = NodeCoords_Shared(1:2,ElemSideNodeID2D_Shared(2,ilocSide,iElem))-NodeCoords_Shared(1:2,ElemSideNodeID2D_Shared(1,ilocSide,iElem)) + NormVec(1) = -EdgeVec(2) + NormVec(2) = EdgeVec(1) + FaceMidPoint(1:2) = (NodeCoords_Shared(1:2,ElemSideNodeID_Shared(1,iLocSide,iElem)+1) & + + NodeCoords_Shared(1:2,ElemSideNodeID_Shared(2,iLocSide,iElem)+1)& + + NodeCoords_Shared(1:2,ElemSideNodeID_Shared(3,iLocSide,iElem)+1) & + + NodeCoords_Shared(1:2,ElemSideNodeID_Shared(4,iLocSide,iElem)+1)) / 4. + VecCell(1:2) = FaceMidPoint(1:2) - ElemBaryNGeo(1:2,iElem) ! vector from elem bary to side + IF (DOT_PRODUCT(VecCell,NormVec).GT.0.0) THEN + SideNormalEdge2D_Shared(1:2,iLocSide, iElem) = NormVec(1:2) + ELSE + SideNormalEdge2D_Shared(1,iLocSide, iElem) = EdgeVec(2) + SideNormalEdge2D_Shared(2,iLocSide, iElem) = -EdgeVec(1) + END IF + nVal = SQRT(SideNormalEdge2D_Shared(1,iLocSide,iElem)**2. + SideNormalEdge2D_Shared(2,iLocSide,iElem)**2.) + SideNormalEdge2D_Shared(1,iLocSide,iElem)= SideNormalEdge2D_Shared(1,iLocSide,iElem)/ nVal + SideNormalEdge2D_Shared(2,iLocSide,iElem)= SideNormalEdge2D_Shared(2,iLocSide,iElem) / nVal + nVal = SQRT(EdgeVec(1)**2. + EdgeVec(2)**2.) + SideNormalEdge2D_Shared(3,iLocSide,iElem) = EdgeVec(1) / nVal + SideNormalEdge2D_Shared(4,iLocSide,iElem) = EdgeVec(2) / nVal + END IF + END DO +END DO + +#if USE_MPI +CALL BARRIER_AND_SYNC(ElemSideNodeID2D_Shared_Win,MPI_COMM_SHARED) +CALL BARRIER_AND_SYNC(SideNormalEdge2D_Shared_Win,MPI_COMM_SHARED) +#endif + +END SUBROUTINE BuildMesh2DInfo SUBROUTINE BuildElementRadiusTria() !================================================================================================================================ @@ -159,6 +263,7 @@ SUBROUTINE BuildElemTypeAndBasisTria() #if USE_LOADBALANCE USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance #endif /*USE_LOADBALANCE*/ +USE MOD_Photon_TrackingVars ,ONLY: UsePhotonTriaTracking ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------! @@ -179,32 +284,40 @@ SUBROUTINE BuildElemTypeAndBasisTria() ! elements #if USE_MPI -CALL Allocate_Shared((/nComputeNodeTotalElems/),ElemCurved_Shared_Win,ElemCurved_Shared) -CALL MPI_WIN_LOCK_ALL(0,ElemCurved_Shared_Win,IERROR) +IF(UsePhotonTriaTracking)THEN + CALL Allocate_Shared((/nComputeNodeTotalElems/),ElemCurved_Shared_Win,ElemCurved_Shared) + CALL MPI_WIN_LOCK_ALL(0,ElemCurved_Shared_Win,IERROR) +END IF ! UsePhotonTriaTracking CALL Allocate_Shared((/3,6,nComputeNodeTotalElems/),XiEtaZetaBasis_Shared_Win,XiEtaZetaBasis_Shared) CALL MPI_WIN_LOCK_ALL(0,XiEtaZetaBasis_Shared_Win,IERROR) CALL Allocate_Shared((/6,nComputeNodeTotalElems/),slenXiEtaZetaBasis_Shared_Win,slenXiEtaZetaBasis_Shared) CALL MPI_WIN_LOCK_ALL(0,slenXiEtaZetaBasis_Shared_Win,IERROR) -ElemCurved => ElemCurved_Shared +IF(UsePhotonTriaTracking)THEN + ElemCurved => ElemCurved_Shared +END IF ! UsePhotonTriaTracking XiEtaZetaBasis => XiEtaZetaBasis_Shared slenXiEtaZetaBasis => slenXiEtaZetaBasis_Shared ASSOCIATE(XCL_NGeo => XCL_NGeo_Shared) #else -ALLOCATE(ElemCurved( 1:nElems) & - ,XiEtaZetaBasis(1:3,1:6,1:nElems) & - ,slenXiEtaZetaBasis(1:6,1:nElems)) +IF(UsePhotonTriaTracking)THEN + ALLOCATE(ElemCurved( 1:nElems)) +END IF ! UsePhotonTriaTracking +ALLOCATE(XiEtaZetaBasis(1:3,1:6,1:nElems)) +ALLOCATE(slenXiEtaZetaBasis(1:6,1:nElems)) #endif /*USE_MPI*/ -! only CN root nullifies +IF(UsePhotonTriaTracking)THEN + ! only CN root nullifies #if USE_MPI -IF (myComputeNodeRank.EQ.0) THEN + IF (myComputeNodeRank.EQ.0) THEN #endif /*USE_MPI*/ - ElemCurved = .FALSE. + ElemCurved = .FALSE. #if USE_MPI -END IF + END IF #endif /*USE_MPI*/ +END IF ! UsePhotonTriaTracking #if USE_MPI firstElem = INT(REAL( myComputeNodeRank )*REAL(nComputeNodeTotalElems)/REAL(nComputeNodeProcessors))+1 @@ -244,7 +357,9 @@ SUBROUTINE BuildElemTypeAndBasisTria() #if USE_MPI END ASSOCIATE -CALL BARRIER_AND_SYNC(ElemCurved_Shared_Win ,MPI_COMM_SHARED) +IF(UsePhotonTriaTracking)THEN + CALL BARRIER_AND_SYNC(ElemCurved_Shared_Win ,MPI_COMM_SHARED) +END IF ! UsePhotonTriaTracking CALL BARRIER_AND_SYNC(XiEtaZetaBasis_Shared_Win ,MPI_COMM_SHARED) CALL BARRIER_AND_SYNC(slenXiEtaZetaBasis_Shared_Win,MPI_COMM_SHARED) #endif /*USE_MPI*/ @@ -379,7 +494,14 @@ SUBROUTINE BuildEpsOneCell() ElemsJ => sJ #endif /* USE_MPI*/ -IF (TrackingMethod.EQ.TRIATRACKING) RETURN +! Exit routine here if TriaTracking is active +IF (TrackingMethod.EQ.TRIATRACKING)THEN + IF(MPIRoot)THEN + GETTIME(EndT) + CALL DisplayMessageAndTime(EndT-StartT, 'DONE!') + END IF ! MPIRoot + RETURN +END IF ! allocate epsOneCell #if USE_MPI @@ -888,11 +1010,12 @@ SUBROUTINE BuildNodeNeighbourhood() !----------------------------------------------------------------------------------------------------------------------------------! ! MODULES ! !----------------------------------------------------------------------------------------------------------------------------------! -USE MOD_Globals ,ONLY: abort +USE MOD_Globals ,ONLY: abort,UNIT_stdOUt,DisplayMessageAndTime!,myRank USE MOD_Particle_Mesh_Vars ,ONLY: nUniqueGlobalNodes USE MOD_Particle_Mesh_Vars ,ONLY: ElemNodeID_Shared,NodeInfo_Shared USE MOD_Particle_Mesh_Vars ,ONLY: NodeToElemMapping,NodeToElemInfo,ElemToElemMapping,ElemToElemInfo #if USE_MPI +USE MOD_Globals ,ONLY: MPIRoot USE MPI USE MOD_MPI_Shared USE MOD_MPI_Shared_Vars ,ONLY: nComputeNodeTotalElems @@ -904,6 +1027,9 @@ SUBROUTINE BuildNodeNeighbourhood() #else USE MOD_Mesh_Vars ,ONLY: nElems #endif /*USE_MPI*/ +#if USE_LOADBALANCE +USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance +#endif /*USE_LOADBALANCE*/ !----------------------------------------------------------------------------------------------------------------------------------! IMPLICIT NONE ! INPUT / OUTPUT VARIABLES @@ -917,7 +1043,10 @@ SUBROUTINE BuildNodeNeighbourhood() #if USE_MPI INTEGER :: sendbuf,recvbuf,iError #endif /*USE_MPI*/ +REAL :: StartT,EndT !=================================================================================================================================== +LBWRITE(UNIT_StdOut,'(A)',ADVANCE='NO') ' Building node neighbourhood ...' +GETTIME(StartT) ! 1.1 Get number of CN elements attached to each UNIQUE node and store in NbrOfElemsOnUniqueNode(UniqueNodeID) ! 1.2 Store the total number of counted elements in nNodeToElemMapping = SUM(NbrOfElemsOnUniqueNode) @@ -1137,9 +1266,7 @@ SUBROUTINE BuildNodeNeighbourhood() CountElems = CountElems + 1 OffsetElemToElemCounter = OffsetElemToElemCounter + 1 - IF(CountElems.GT.500) CALL abort(& - __STAMP__& - ,'CountElems > 500. Inrease the number and try again!') + IF(CountElems.GT.500) CALL abort(__STAMP__,'CountElems > 500. Inrease the number and try again!') CheckedElemIDs(CountElems) = TestElemID ElemToElemInfo(OffsetElemToElemCounter) = TestElemID @@ -1154,6 +1281,9 @@ SUBROUTINE BuildNodeNeighbourhood() CALL BARRIER_AND_SYNC(ElemToElemMapping_Shared_Win,MPI_COMM_SHARED) #endif /*USE_MPI*/ +GETTIME(EndT) +CALL DisplayMessageAndTime(EndT-StartT, 'DONE!') + END SUBROUTINE BuildNodeNeighbourhood @@ -1642,4 +1772,117 @@ SUBROUTINE BuildLinearSideBaseVectors() END SUBROUTINE BuildLinearSideBaseVectors +!=================================================================================================================================== +!> Builds SideSlabNormals_Shared, SideSlabIntervals_Shared and BoundingBoxIsEmpty_Shared from Bezier control points +!=================================================================================================================================== +SUBROUTINE BuildSideSlabAndBoundingBox() +! MODULES +USE MOD_Globals +USE MOD_Preproc +USE MOD_Particle_Mesh_Vars +USE MOD_Particle_Surfaces_Vars ,ONLY: BezierControlPoints3D,BezierControlPoints3DElevated,SideSlabNormals,SideSlabIntervals +USE MOD_Particle_Surfaces_Vars ,ONLY: BoundingBoxIsEmpty,BezierElevation +USE MOD_Mesh_Tools ,ONLY: GetCNElemID,GetGlobalSideID +USE MOD_Mesh_Vars ,ONLY: NGeo,NGeoElevated +USE MOD_Particle_Surfaces ,ONLY: GetSideSlabNormalsAndIntervals +#if USE_MPI +USE MOD_MPI_Shared +USE MOD_MPI_Shared_Vars +#endif /* USE_MPI */ +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------! +! INPUT / OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: firstSide,lastSide,iSide,SideID +#if !USE_MPI +INTEGER :: ALLOCSTAT +#endif +#ifdef CODE_ANALYZE +! TODO +! REAL :: dx,dy,dz +#endif /*CODE_ANALYZE*/ +!=================================================================================================================================== + +#if USE_MPI +CALL Allocate_Shared((/3,3,nComputeNodeTotalSides/),SideSlabNormals_Shared_Win,SideSlabNormals_Shared) +CALL MPI_WIN_LOCK_ALL(0,SideSlabNormals_Shared_Win,IERROR) +CALL Allocate_Shared((/6,nComputeNodeTotalSides/),SideSlabIntervals_Shared_Win,SideSlabIntervals_Shared) +CALL MPI_WIN_LOCK_ALL(0,SideSlabIntervals_Shared_Win,IERROR) +CALL Allocate_Shared((/nComputeNodeTotalSides/),BoundingBoxIsEmpty_Shared_Win,BoundingBoxIsEmpty_Shared) +CALL MPI_WIN_LOCK_ALL(0,BoundingBoxIsEmpty_Shared_Win,IERROR) +firstSide = INT(REAL (myComputeNodeRank )*REAL(nComputeNodeTotalSides)/REAL(nComputeNodeProcessors))+1 +lastSide = INT(REAL((myComputeNodeRank+1))*REAL(nComputeNodeTotalSides)/REAL(nComputeNodeProcessors)) +SideSlabNormals => SideSlabNormals_Shared +SideSlabIntervals => SideSlabIntervals_Shared +BoundingBoxIsEmpty => BoundingBoxIsEmpty_Shared +CALL MPI_BARRIER(MPI_COMM_SHARED,iError) +#else +ALLOCATE(SideSlabNormals(1:3,1:3,1:nNonUniqueGlobalSides) & + ,SideSlabIntervals( 1:6,1:nNonUniqueGlobalSides) & + ,BoundingBoxIsEmpty( 1:nNonUniqueGlobalSides) & + ,STAT=ALLOCSTAT) +IF (ALLOCSTAT.NE.0) CALL ABORT(__STAMP__,' Cannot allocate SideMetrics arrays!') +firstSide = 1 +lastSide = nNonUniqueGlobalSides +#endif /* USE_MPI */ +! TODO: bounding box volumes must be calculated for all unique sides. +!#ifdef CODE_ANALYZE +! ALLOCATE(SideBoundingBoxVolume(nSides)) +!#endif /*CODE_ANALYZE*/ + +IF (BezierElevation.GT.0) THEN + DO iSide = firstSide,LastSide + ! ignore sides that are not on the compute node + ! IF (GetCNElemID(SideInfo_Shared(SIDE_ELEMID,iSide)).EQ.-1) CYCLE + + SideID = GetGlobalSideID(iSide) + + ! Ignore small mortar sides attached to big mortar sides + IF (SideInfo_Shared(SIDE_LOCALID,SideID).LT.1 .OR. SideInfo_Shared(SIDE_LOCALID,SideID).GT.6) CYCLE + + ! BezierControlPoints are always on nonUniqueGlobalSide + CALL GetSideSlabNormalsAndIntervals(BezierControlPoints3DElevated(1:3,0:NGeoElevated,0:NGeoElevated,SideID) & + ,SideSlabNormals( 1:3,1:3,iSide) & + ,SideSlabInterVals( 1:6 ,iSide) & + ,BoundingBoxIsEmpty(iSide)) + END DO +ELSE + DO iSide=firstSide,LastSide + ! ignore sides that are not on the compute node + ! IF (GetCNElemID(SideInfo_Shared(SIDE_ELEMID,iSide)).EQ.-1) CYCLE + + SideID = GetGlobalSideID(iSide) + + ! Ignore small mortar sides attached to big mortar sides + IF (SideInfo_Shared(SIDE_LOCALID,SideID).LT.1 .OR. SideInfo_Shared(SIDE_LOCALID,SideID).GT.6) CYCLE + + ! BezierControlPoints are always on nonUniqueGlobalSide + CALL GetSideSlabNormalsAndIntervals(BezierControlPoints3D(1:3,0:NGeo,0:NGeo,SideID) & + ,SideSlabNormals( 1:3,1:3,iSide) & + ,SideSlabInterVals( 1:6 ,iSide) & + ,BoundingBoxIsEmpty(iSide)) + END DO +END IF +#if USE_MPI +CALL BARRIER_AND_SYNC(SideSlabNormals_Shared_Win ,MPI_COMM_SHARED) +CALL BARRIER_AND_SYNC(SideSlabIntervals_Shared_Win ,MPI_COMM_SHARED) +CALL BARRIER_AND_SYNC(BoundingBoxIsEmpty_Shared_Win,MPI_COMM_SHARED) +#endif /* USE_MPI */ +!#ifdef CODE_ANALYZE +! TODO: bounding box volumes must be calculated for all unique sides. +! offsetSideID = ElemInfo_Shared(SideIf +! DO iSide=offsetMPISides_YOUR,LastSide +! dx=ABS(SideSlabIntervals(2)-SideSlabIntervals(1)) +! dy=ABS(SideSlabIntervals(4)-SideSlabIntervals(3)) +! dz=ABS(SideSlabIntervals(6)-SideSlabIntervals(5)) +! SideID = SideInfo +! SideBoundingBoxVolume(SideID)=dx*dy*dz +! END DO +!#endif /*CODE_ANALYZE*/ + + +END SUBROUTINE BuildSideSlabAndBoundingBox + + END MODULE MOD_Particle_Mesh_Build diff --git a/src/particles/particle_mesh/particle_mesh_readin.f90 b/src/particles/particle_mesh/particle_mesh_readin.f90 index 4ad065c6d..ee66383fc 100644 --- a/src/particles/particle_mesh/particle_mesh_readin.f90 +++ b/src/particles/particle_mesh/particle_mesh_readin.f90 @@ -39,15 +39,10 @@ MODULE MOD_Particle_Mesh_Readin MODULE PROCEDURE FinishCommunicateMeshReadin END INTERFACE -INTERFACE FinalizeMeshReadin - MODULE PROCEDURE FinalizeMeshReadin -END INTERFACE - PUBLIC :: ReadMeshBasics PUBLIC :: ReadMeshSideNeighbors PUBLIC :: StartCommunicateMeshReadin PUBLIC :: FinishCommunicateMeshReadin -PUBLIC :: FinalizeMeshReadin !=================================================================================================================================== CONTAINS @@ -432,82 +427,4 @@ SUBROUTINE FinishCommunicateMeshReadin() END SUBROUTINE FinishCommunicateMeshReadin -SUBROUTINE FinalizeMeshReadin() -!=================================================================================================================================== -! Finalizes the shared mesh readin -!=================================================================================================================================== -! MODULES -USE MOD_Globals -USE MOD_Mesh_Vars -USE MOD_Particle_Mesh_Vars -#if USE_MPI -USE MOD_MPI_Shared -USE MOD_MPI_Shared_Vars -#endif -#if USE_LOADBALANCE -USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance -#endif /*USE_LOADBALANCE*/ -! IMPLICIT VARIABLE HANDLING -IMPLICIT NONE -!----------------------------------------------------------------------------------------------------------------------------------- -! INPUT/OUTPUT VARIABLES -!----------------------------------------------------------------------------------------------------------------------------------- -! LOCAL VARIABLES -!=================================================================================================================================== - -! First, free every shared memory window. This requires MPI_BARRIER as per MPI3.1 specification -#if USE_MPI -CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) - -! volumes -CALL UNLOCK_AND_FREE(ElemVolume_Shared_Win) -CALL UNLOCK_AND_FREE(ElemCharLength_Shared_Win) -#endif /*USE_MPI*/ - -! Then, free the pointers or arrays -ADEALLOCATE(SideIsSymSide_Shared) -ADEALLOCATE(ElemVolume_Shared) -ADEALLOCATE(ElemCharLength_Shared) - -#if USE_MPI -! Free communication arrays -SDEALLOCATE(displsElem) -SDEALLOCATE(recvcountElem) -SDEALLOCATE(displsSide) -SDEALLOCATE(recvcountSide) - -#if USE_LOADBALANCE -IF (PerformLoadBalance) THEN - CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) - RETURN -END IF -#endif /*USE_LOADBALANCE*/ - -! elems -CALL UNLOCK_AND_FREE(ElemInfo_Shared_Win) - -! sides -CALL UNLOCK_AND_FREE(SideInfo_Shared_Win) - -! nodes -CALL UNLOCK_AND_FREE(NodeInfo_Shared_Win) -CALL UNLOCK_AND_FREE(NodeCoords_Shared_Win) - -CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) -#endif /*USE_MPI*/ - -ADEALLOCATE(ElemInfo_Shared) -ADEALLOCATE(SideInfo_Shared) -ADEALLOCATE(NodeInfo_Shared) -ADEALLOCATE(NodeCoords_Shared) - -! Free communication arrays -#if USE_MPI -SDEALLOCATE(displsNode) -SDEALLOCATE(recvcountNode) -#endif /*USE_MPI*/ - -END SUBROUTINE FinalizeMeshReadin - - END MODULE MOD_Particle_Mesh_Readin diff --git a/src/particles/particle_mesh/particle_mesh_tools.f90 b/src/particles/particle_mesh/particle_mesh_tools.f90 index 808e2db3e..a9589f075 100644 --- a/src/particles/particle_mesh/particle_mesh_tools.f90 +++ b/src/particles/particle_mesh/particle_mesh_tools.f90 @@ -1050,13 +1050,13 @@ SUBROUTINE IdentifyElemAndSideType() END DO #if USE_MPI -CALL MPI_REDUCE(nPlanarRectangular ,nPlanarRectangularTot ,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_WORLD,IERROR) -CALL MPI_REDUCE(nPlanarNonRectangular,nPlanarNonRectangularTot,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_WORLD,IERROR) -CALL MPI_REDUCE(nBilinear ,nBilinearTot ,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_WORLD,IERROR) -CALL MPI_REDUCE(nPlanarCurved ,nPlanarCurvedTot ,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_WORLD,IERROR) -CALL MPI_REDUCE(nCurved ,nCurvedTot ,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_WORLD,IERROR) -CALL MPI_REDUCE(nLinearElems ,nLinearElemsTot ,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_WORLD,IERROR) -CALL MPI_REDUCE(nCurvedElems ,nCurvedElemsTot ,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_WORLD,IERROR) +CALL MPI_REDUCE(nPlanarRectangular ,nPlanarRectangularTot ,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) +CALL MPI_REDUCE(nPlanarNonRectangular,nPlanarNonRectangularTot,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) +CALL MPI_REDUCE(nBilinear ,nBilinearTot ,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) +CALL MPI_REDUCE(nPlanarCurved ,nPlanarCurvedTot ,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) +CALL MPI_REDUCE(nCurved ,nCurvedTot ,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) +CALL MPI_REDUCE(nLinearElems ,nLinearElemsTot ,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) +CALL MPI_REDUCE(nCurvedElems ,nCurvedElemsTot ,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) #else nPlanarRectangularTot = nPlanarRectangular nPlanarNonRectangularTot = nPlanarNonRectangular @@ -1372,10 +1372,10 @@ SUBROUTINE CalcParticleMeshMetrics() USE MOD_Globals USE MOD_PreProc USE MOD_Mesh_Vars ,ONLY: Elem_xGP -USE MOD_Mesh_Vars ,ONLY: NGeo,dXCL_NGeo +USE MOD_Mesh_Vars ,ONLY: dXCL_NGeo USE MOD_Particle_Mesh_Vars #if USE_MPI -USE MOD_Mesh_Vars ,ONLY: nGlobalElems,offsetElem,nElems +USE MOD_Mesh_Vars ,ONLY: NGeo,nGlobalElems,offsetElem,nElems USE MOD_MPI_Shared USE MOD_MPI_Shared_Vars #endif @@ -1788,10 +1788,17 @@ SUBROUTINE ComputePeriodicVec() REAL :: sendbuf REAL,ALLOCATABLE :: recvbuf(:) #endif +INTEGER :: nPeriodicVectorsParameterIni !----------------------------------------------------------------------------------------------------------------------------------- ! Find number of periodic vectors +nPeriodicVectorsParameterIni = GEO%nPeriodicVectors GEO%nPeriodicVectors = MERGE(MAXVAL(BoundaryType(:,BC_ALPHA)),0,PartMeshHasPeriodicBCs) +IF(nPeriodicVectorsParameterIni.GT.GEO%nPeriodicVectors)THEN + SWRITE (*,*) "Number of periodic vectors in parameter file: ", nPeriodicVectorsParameterIni + SWRITE (*,*) "Number of periodic vectors in mesh file: ", GEO%nPeriodicVectors + CALL CollectiveStop(__STAMP__,'Wrong number of periodic vectors!') +END IF IF (GEO%nPeriodicVectors.EQ.0) RETURN firstElem = offsetElem+1 @@ -1868,11 +1875,11 @@ SUBROUTINE ComputePeriodicVec() ! https://stackoverflow.com/questions/56307320/mpi-allreduce-not-synchronizing-properly !CALL MPI_ALLREDUCE(MPI_IN_PLACE,sendbuf,GEO%nPeriodicVectors,MPI_2DOUBLE_PRECISION,MPI_MINLOC,MPI_COMM_SHARED,iERROR) - CALL MPI_ALLGATHER(sendbuf,1,MPI_DOUBLE_PRECISION,recvbuf(:),1,MPI_DOUBLE_PRECISION,MPI_COMM_WORLD,iERROR) + CALL MPI_ALLGATHER(sendbuf,1,MPI_DOUBLE_PRECISION,recvbuf(:),1,MPI_DOUBLE_PRECISION,MPI_COMM_PICLAS,iERROR) IF (ALL(recvbuf(:).EQ.HUGE(1.))) CALL CollectiveStop(__STAMP__,'No periodic vector for BC_ALPHA found!',IntInfo=iVec) ! MINLOC does not follow array bounds, so root rank = 1 - CALL MPI_BCAST(GEO%PeriodicVectors(:,iVec),3,MPI_DOUBLE_PRECISION,MINLOC(recvbuf(:),1)-1,MPI_COMM_WORLD,iError) + CALL MPI_BCAST(GEO%PeriodicVectors(:,iVec),3,MPI_DOUBLE_PRECISION,MINLOC(recvbuf(:),1)-1,MPI_COMM_PICLAS,iError) END DO #endif /*USE_MPI*/ diff --git a/src/particles/particle_mesh/particle_mesh_vars.f90 b/src/particles/particle_mesh/particle_mesh_vars.f90 index 895f0c43a..89638d622 100644 --- a/src/particles/particle_mesh/particle_mesh_vars.f90 +++ b/src/particles/particle_mesh/particle_mesh_vars.f90 @@ -26,6 +26,7 @@ MODULE MOD_Particle_Mesh_Vars !----------------------------------------------------------------------------------------------------------------------------------- ! GLOBAL VARIABLES +LOGICAL :: nSurfSampleAndTriaTracking LOGICAL :: ParticleMeshInitIsDone REAL :: meshScale LOGICAL :: MeshWasCurved =.FALSE. @@ -44,6 +45,7 @@ MODULE MOD_Particle_Mesh_Vars INTEGER :: offsetComputeNodeSide !> side offset of compute-node root INTEGER :: offsetComputeNodeNode !> node offset of compute-node root INTEGER :: nUniqueGlobalNodes !> MAXVAL(NodeInfo_Shared) +LOGICAL :: UseBezierControlPoints !> Flag is automatically set when BezierControlPoints3D are built #if USE_MPI LOGICAL, ALLOCATABLE :: IsExchangeElem(:) !> Exchange elements may receive particles during MPI communication and cannot be used for latency hiding @@ -186,7 +188,14 @@ MODULE MOD_Particle_Mesh_Vars REAL,ALLOCPOINT :: ElemCharLengthZ_Shared(:) LOGICAL,ALLOCPOINT :: SideIsSymSide_Shared(:) + +INTEGER,ALLOCPOINT :: ElemSideNodeID2D_Shared(:,:,:) !> Contains the 4 corner nodes of the local sides in an element +LOGICAL,ALLOCPOINT :: SideIsSymSide(:) +REAL,ALLOCPOINT :: SideNormalEdge2D_Shared(:,:,:) + #if USE_MPI +INTEGER :: SideNormalEdge2D_Shared_Win +INTEGER :: ElemSideNodeID2D_Shared_Win INTEGER :: SideIsSymSide_Shared_Win ! integers to hold shared memory windows INTEGER :: NodeToElemMapping_Shared_Win @@ -214,7 +223,7 @@ MODULE MOD_Particle_Mesh_Vars INTEGER :: FIBGMToProc_Shared_Win INTEGER :: FIBGMToProcFlag_Shared_Win -INTEGER :: FIBGMToProcExtent_Shared_Win +INTEGER :: FIBGMToProcExtent_Shared_Win INTEGER :: FIBGMProcs_Shared_Win INTEGER :: CNTotalElem2GlobalElem_Shared_Win diff --git a/src/particles/particle_mpi/particle_mpi.f90 b/src/particles/particle_mpi/particle_mpi.f90 index b82cb41d1..755267e1e 100644 --- a/src/particles/particle_mpi/particle_mpi.f90 +++ b/src/particles/particle_mpi/particle_mpi.f90 @@ -123,21 +123,6 @@ SUBROUTINE InitParticleMPI() IF(DoParticleLatencyHiding) CALL abort(__STAMP__,'DoParticleLatencyHiding=T not imeplemented for this time disc!') #endif /*!(PP_TimeDiscMethod==400)*/ -#if USE_MPI -CALL MPI_COMM_DUP (MPI_COMM_WORLD,PartMPI%COMM,iError) -CALL MPI_COMM_RANK(PartMPI%COMM,PartMPI%myRank,iError) -CALL MPI_COMM_SIZE(PartMPI%COMM,PartMPI%nProcs,iError) - -IF(PartMPI%nProcs.NE.nProcessors) CALL ABORT(__STAMP__,' MPI Communicater-size does not match!', IERROR) -PartCommSize = 0 -PartMPI%MPIRoot = .FALSE. -IF(PartMPI%MyRank.EQ.0) PartMPI%MPIRoot=.TRUE. -#else -PartMPI%myRank = 0 -PartMPI%nProcs = 1 -PartMPI%MPIRoot = .TRUE. -#endif /*USE_MPI*/ - ParticleMPIInitIsDone=.TRUE. LBWRITE(UNIT_stdOut,'(A)')' INIT PARTICLE MPI DONE!' LBWRITE(UNIT_StdOut,'(132("-"))') @@ -261,7 +246,7 @@ SUBROUTINE IRecvNbOfParticles() ! MODULES USE MOD_Globals USE MOD_Preproc -USE MOD_Particle_MPI_Vars, ONLY:PartMPI,PartMPIExchange +USE MOD_Particle_MPI_Vars, ONLY:PartMPIExchange USE MOD_Particle_MPI_Vars, ONLY:nExchangeProcessors,ExchangeProcToGlobalProc ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -279,7 +264,7 @@ SUBROUTINE IRecvNbOfParticles() , MPI_INTEGER & , ExchangeProcToGlobalProc(EXCHANGE_PROC_RANK,iProc) & , 1001 & - , PartMPI%COMM & + , MPI_COMM_PICLAS & , PartMPIExchange%RecvRequest(1,iProc) & , IERROR ) ! IF(IERROR.NE.MPI_SUCCESS) CALL ABORT(__STAMP__& @@ -289,7 +274,11 @@ SUBROUTINE IRecvNbOfParticles() END SUBROUTINE IRecvNbOfParticles +#if defined(IMPA) SUBROUTINE SendNbOfParticles(doParticle_In) +#else +SUBROUTINE SendNbOfParticles() +#endif /*defined(IMPA)*/ !=================================================================================================================================== ! This routine sends the number of send particles, for which the following steps are performed: ! 1) Compute number of Send Particles @@ -306,7 +295,7 @@ SUBROUTINE SendNbOfParticles(doParticle_In) USE MOD_Part_Tools ,ONLY: isDepositParticle USE MOD_DSMC_Vars ,ONLY: DSMC,SpecDSMC, useDSMC, PolyatomMolDSMC USE MOD_Particle_Mesh_Vars ,ONLY: ElemInfo_Shared -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI,PartMPIExchange,PartTargetProc +USE MOD_Particle_MPI_Vars ,ONLY: PartMPIExchange,PartTargetProc USE MOD_Particle_MPI_Vars, ONLY: nExchangeProcessors,ExchangeProcToGlobalProc,GlobalProcToExchangeProc, halo_eps_velo USE MOD_Particle_Vars ,ONLY: PartState,PartSpecies,PEM,PDM,Species ! variables for parallel deposition @@ -314,17 +303,23 @@ SUBROUTINE SendNbOfParticles(doParticle_In) IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT VARIABLES +#if defined(IMPA) LOGICAL,INTENT(IN),OPTIONAL :: doParticle_In(1:PDM%ParticleVecLength) +#endif /*defined(IMPA)*/ !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES +#if defined(IMPA) LOGICAL :: doPartInExists +#endif /*defined(IMPA)*/ INTEGER :: iPart,ElemID, iPolyatMole INTEGER :: iProc,ProcID !=================================================================================================================================== +#if defined(IMPA) doPartInExists=.FALSE. IF(PRESENT(DoParticle_IN)) doPartInExists=.TRUE. +#endif /*defined(IMPA)*/ ! 1) get number of send particles !--- Count number of particles in cells in the halo region and add them to the message @@ -335,12 +330,15 @@ SUBROUTINE SendNbOfParticles(doParticle_In) ! ! Activate phantom/ghost particles ! IF(PartSpecies(iPart).LT.0) PDM%ParticleInside(iPart) = .TRUE. - ! TODO: Info why and under which conditions the following 'CYCLE' is called +#if defined(IMPA) IF(doPartInExists)THEN IF (.NOT.(PDM%ParticleInside(iPart).AND.DoParticle_In(iPart))) CYCLE ELSE +#endif /*defined(IMPA)*/ IF (.NOT.PDM%ParticleInside(iPart)) CYCLE +#if defined(IMPA) END IF +#endif /*defined(IMPA)*/ ! This is already the global ElemID ElemID = PEM%GlobalElemID(iPart) @@ -397,7 +395,7 @@ SUBROUTINE SendNbOfParticles(doParticle_In) , MPI_INTEGER & , ExchangeProcToGlobalProc(EXCHANGE_PROC_RANK,iProc) & , 1001 & - , PartMPI%COMM & + , MPI_COMM_PICLAS & , PartMPIExchange%SendRequest(1,iProc) & , IERROR ) IF(IERROR.NE.MPI_SUCCESS) CALL ABORT(& @@ -428,11 +426,13 @@ SUBROUTINE MPIParticleSend(UseOldVecLength) USE MOD_Preproc USE MOD_DSMC_Vars, ONLY:useDSMC, CollisMode, DSMC, PartStateIntEn, SpecDSMC, PolyatomMolDSMC, VibQuantsPar USE MOD_DSMC_Vars, ONLY:ElectronicDistriPart, AmbipolElecVelo -USE MOD_Particle_MPI_Vars, ONLY:PartMPI,PartMPIExchange,PartCommSize,PartSendBuf,PartRecvBuf,PartTargetProc!,PartHaloElemToProc +USE MOD_Particle_MPI_Vars, ONLY:PartMPIExchange,PartCommSize,PartSendBuf,PartRecvBuf,PartTargetProc!,PartHaloElemToProc USE MOD_Particle_MPI_Vars, ONLY:nExchangeProcessors,ExchangeProcToGlobalProc USE MOD_Particle_Tracking_Vars, ONLY:TrackingMethod USE MOD_Particle_Vars, ONLY:PartState,PartSpecies,usevMPF,PartMPF,PEM,PDM,PartPosRef,Species USE MOD_Particle_Vars, ONLY:UseRotRefFrame,PartVeloRotRef +USE MOD_part_operations ,ONLY: RemoveParticle +USE MOD_Part_Tools ,ONLY: UpdateNextFreePosition #if defined(LSERK) USE MOD_Particle_Vars, ONLY:Pt_temp #endif @@ -735,13 +735,7 @@ SUBROUTINE MPIParticleSend(UseOldVecLength) ! increment message position to next element, PartCommSize.EQ.jPos iPos=iPos+PartCommSize ! particle is ready for send, now it can deleted - PDM%ParticleInside(iPart) = .FALSE. - -#ifdef IMPA - DoPartInNewton( iPart) = .FALSE. - PartLambdaAccept(iPart) = .TRUE. - PartIsImplicit( iPart) = .FALSE. -#endif /*IMPA*/ + CALL RemoveParticle(iPart) END IF ! Particle is particle with target proc-id equals local proc id END DO ! iPart @@ -827,7 +821,7 @@ SUBROUTINE MPIParticleSend(UseOldVecLength) , MPI_DOUBLE_PRECISION & , ExchangeProcToGlobalProc(EXCHANGE_PROC_RANK,iProc) & , 1002 & - , PartMPI%COMM & + , MPI_COMM_PICLAS & , PartMPIExchange%RecvRequest(2,iProc) & , IERROR ) IF(IERROR.NE.MPI_SUCCESS) CALL ABORT(__STAMP__,' MPI Communication error', IERROR) @@ -858,7 +852,7 @@ SUBROUTINE MPIParticleSend(UseOldVecLength) , MPI_DOUBLE_PRECISION & , ExchangeProcToGlobalProc(EXCHANGE_PROC_RANK,iProc) & , 1002 & - , PartMPI%COMM & + , MPI_COMM_PICLAS & , PartMPIExchange%SendRequest(2,iProc) & , IERROR ) IF(IERROR.NE.MPI_SUCCESS) CALL ABORT(__STAMP__,' MPI Communication error', IERROR) @@ -866,6 +860,8 @@ SUBROUTINE MPIParticleSend(UseOldVecLength) ! Deallocate sendBuffer after send was successful, see MPIParticleRecv END DO ! iProc +IF(PDM%UNFPafterMPIPartSend) CALL UpdateNextFreePosition() + END SUBROUTINE MPIParticleSend @@ -882,7 +878,7 @@ SUBROUTINE MPIParticleRecv(DoMPIUpdateNextFreePos) USE MOD_Preproc USE MOD_DSMC_Vars ,ONLY: useDSMC, CollisMode, DSMC, PartStateIntEn, SpecDSMC, PolyatomMolDSMC, VibQuantsPar USE MOD_DSMC_Vars ,ONLY: ElectronicDistriPart, AmbipolElecVelo -USE MOD_Particle_MPI_Vars ,ONLY: PartMPIExchange,PartCommSize,PartRecvBuf,PartSendBuf!,PartMPI +USE MOD_Particle_MPI_Vars ,ONLY: PartMPIExchange,PartCommSize,PartRecvBuf,PartSendBuf USE MOD_Particle_MPI_Vars ,ONLY: nExchangeProcessors USE MOD_Particle_Tracking_Vars ,ONLY: TrackingMethod USE MOD_Particle_Vars ,ONLY: PartState,PartSpecies,usevMPF,PartMPF,PEM,PDM, PartPosRef, Species, LastPartPos @@ -892,6 +888,7 @@ SUBROUTINE MPIParticleRecv(DoMPIUpdateNextFreePos) USE MOD_Particle_Mesh_Vars ,ONLY: IsExchangeElem USE MOD_Particle_MPI_Vars ,ONLY: ExchangeProcToGlobalProc,DoParticleLatencyHiding USE MOD_Eval_xyz ,ONLY: GetPositionInRefElem +USE MOD_Part_Tools ,ONLY: GetNextFreePosition #if defined(LSERK) USE MOD_Particle_Vars ,ONLY: Pt_temp #endif @@ -928,7 +925,7 @@ SUBROUTINE MPIParticleRecv(DoMPIUpdateNextFreePos) ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -INTEGER :: iProc, iPos, nRecv, PartID,jPos, iPart, TempNextFreePosition, ElemID +INTEGER :: iProc, iPos, nRecv, PartID,jPos, iPart, ElemID INTEGER :: recv_status_list(1:MPI_STATUS_SIZE,0:nExchangeProcessors-1) INTEGER :: MessageSize, nRecvParticles #if defined(ROS) || defined(IMPA) @@ -1022,9 +1019,7 @@ SUBROUTINE MPIParticleRecv(DoMPIUpdateNextFreePos) DO iPos=0,MessageSize-1-MsgLengthPoly - MsgLengthElec - MsgLengthAmbi,PartCommSize ! find free position in particle array nRecv = nRecv+1 - PartID = PDM%nextFreePosition(nRecv+PDM%CurrentNextFreePosition) - IF(PartID.EQ.0) CALL ABORT(__STAMP__,& - ' Error in ParticleExchange_parallel. PDM%nextFreePosition=0. Increase Part-MaxParticleNumber! ', nRecv) + PartID = GetNextFreePosition(nRecv) !>> particle position in physical space PartState(1:6,PartID) = PartRecvBuf(iProc)%content(1+iPos: 6+iPos) @@ -1306,21 +1301,28 @@ SUBROUTINE MPIParticleRecv(DoMPIUpdateNextFreePos) END DO ! iProc -TempNextFreePosition = PDM%CurrentNextFreePosition -PDM%ParticleVecLength = PDM%ParticleVecLength + PartMPIExchange%nMPIParticles -PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + PartMPIExchange%nMPIParticles -PartMPIExchange%nMPIParticles = 0 -IF(PDM%ParticleVecLength.GT.PDM%MaxParticleNumber) CALL ABORT(__STAMP__& - ,' ParticleVecLegnth>MaxParticleNumber due to MPI-communication! Increase Part-maxParticleNumber or use more processors.') +IF(PartMPIExchange%nMPIParticles.GT.0) THEN + PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + PartMPIExchange%nMPIParticles + PDM%ParticleVecLength = MAX(PDM%ParticleVecLength,GetNextFreePosition(0)) +END IF +#ifdef CODE_ANALYZE +IF(PDM%ParticleVecLength.GT.PDM%maxParticleNumber) CALL Abort(__STAMP__,'PDM%ParticleVeclength exceeds PDM%maxParticleNumber, Difference:',IntInfoOpt=PDM%ParticleVeclength-PDM%maxParticleNumber) +DO PartID=PDM%ParticleVecLength+1,PDM%maxParticleNumber + IF (PDM%ParticleInside(PartID)) THEN + IPWRITE(*,*) PartID,PDM%ParticleVecLength,PDM%maxParticleNumber + CALL Abort(__STAMP__,'Particle outside PDM%ParticleVeclength',IntInfoOpt=PartID) + END IF +END DO +#endif IF(RadialWeighting%PerformCloning) THEN ! Checking whether received particles have to be cloned or deleted DO iPart = 1,nrecv - PartID = PDM%nextFreePosition(iPart+TempNextFreePosition) + PartID = GetNextFreePosition(iPart-PartMPIExchange%nMPIParticles) IF(ParticleOnProc(PartID)) CALL DSMC_2D_RadialWeighting(PartID,PEM%GlobalElemID(PartID)) END DO END IF - +PartMPIExchange%nMPIParticles = 0 ! deallocate send,receive buffer DO iProc=0,nExchangeProcessors-1 SDEALLOCATE(PartRecvBuf(iProc)%content) @@ -1356,18 +1358,17 @@ SUBROUTINE FinalizeParticleMPI() END DO ! iSpec IF(nInitRegions.GT.0) THEN DO iInitRegions=1,nInitRegions - IF(PartMPI%InitGroup(iInitRegions)%COMM.NE.MPI_COMM_NULL) THEN - CALL MPI_COMM_FREE(PartMPI%InitGroup(iInitRegions)%Comm,iERROR) + IF(PartMPIInitGroup(iInitRegions)%COMM.NE.MPI_COMM_NULL) THEN + CALL MPI_COMM_FREE(PartMPIInitGroup(iInitRegions)%Comm,iERROR) END IF END DO ! iInitRegions END IF -IF(PartMPI%COMM.NE.MPI_COMM_NULL) CALL MPI_COMM_FREE(PartMPI%COMM,iERROR) SDEALLOCATE( PartMPIExchange%nPartsSend) SDEALLOCATE( PartMPIExchange%nPartsRecv) SDEALLOCATE( PartMPIExchange%RecvRequest) SDEALLOCATE( PartMPIExchange%SendRequest) -SDEALLOCATE( PartMPI%InitGroup) +SDEALLOCATE( PartMPIInitGroup) SDEALLOCATE( PartSendBuf) SDEALLOCATE( PartRecvBuf) SDEALLOCATE( ExchangeProcToGlobalProc) diff --git a/src/particles/particle_mpi/particle_mpi_boundary_sampling.f90 b/src/particles/particle_mpi/particle_mpi_boundary_sampling.f90 index 151588f88..9cef34a80 100644 --- a/src/particles/particle_mpi/particle_mpi_boundary_sampling.f90 +++ b/src/particles/particle_mpi/particle_mpi_boundary_sampling.f90 @@ -54,9 +54,9 @@ SUBROUTINE InitSurfCommunication() USE MOD_MPI_Shared_Vars ,ONLY: MPIRankSharedLeader,MPIRankSurfLeader USE MOD_MPI_Shared_Vars ,ONLY: mySurfRank,nSurfLeaders USE MOD_Particle_Boundary_Vars ,ONLY: nComputeNodeSurfSides,nComputeNodeSurfTotalSides,offsetComputeNodeSurfSide -USE MOD_Particle_Boundary_Vars ,ONLY: SurfOnNode,SurfSampSize,nSurfSample,CalcSurfaceImpact +USE MOD_Particle_Boundary_Vars ,ONLY: SurfTotalSideOnNode,SurfSampSize,nSurfSample,CalcSurfaceImpact USE MOD_Particle_Boundary_Vars ,ONLY: SurfMapping -USE MOD_Particle_Boundary_Vars ,ONLY: nSurfTotalSides, nOutputSides +USE MOD_Particle_Boundary_Vars ,ONLY: nGlobalSurfSides, nGlobalOutputSides USE MOD_Particle_Boundary_Vars ,ONLY: nComputeNodeSurfOutputSides,offsetComputeNodeSurfOutputSide USE MOD_Particle_Boundary_Vars ,ONLY: SurfSide2GlobalSide USE MOD_Particle_MPI_Vars ,ONLY: SurfSendBuf,SurfRecvBuf @@ -86,6 +86,7 @@ SUBROUTINE InitSurfCommunication() INTEGER :: NbGlobalElemID, GlobalSideID, NbGlobalSideID, NbElemRank, NbLeaderID, GlobalElemID, ElemRank INTEGER :: TestCounter(2),iCNinnerBC INTEGER :: SwitchGlobalSideID(1:3,1:SUM(nComputeNodeInnerBCs)),nSideTmp +INTEGER :: allocstat !=================================================================================================================================== nRecvSurfSidesTmp = 0 @@ -206,13 +207,13 @@ SUBROUTINE InitSurfCommunication() END DO !--- Split communicator from MPI_COMM_LEADER_SHARED -color = MERGE(1201,MPI_UNDEFINED,SurfOnNode) +color = MERGE(1201,MPI_UNDEFINED,SurfTotalSideOnNode) -! create new SurfMesh communicator for SurfMesh communication. Pass MPI_INFO_NULL as rank to follow the original ordering +! create new communicator between node leaders with surfaces. Pass MPI_INFO_NULL as rank to follow the original ordering CALL MPI_COMM_SPLIT(MPI_COMM_LEADERS_SHARED, color, MPI_INFO_NULL, MPI_COMM_LEADERS_SURF, IERROR) ! Do not participate in remainder of communication if no surf sides on node -IF (.NOT.SurfOnNode) RETURN +IF (.NOT.SurfTotalSideOnNode) RETURN ! Find my rank on the shared communicator, comm size and proc name CALL MPI_COMM_RANK(MPI_COMM_LEADERS_SURF, mySurfRank , IERROR) @@ -321,8 +322,10 @@ SUBROUTINE InitSurfCommunication() END DO ! iSide = 1, nComputeNodeInnerBCs !--- Allocate send and recv buffer for each surf leader -ALLOCATE(SurfSendBuf(0:nSurfLeaders-1)) -ALLOCATE(SurfRecvBuf(0:nSurfLeaders-1)) +ALLOCATE(SurfSendBuf(0:nSurfLeaders-1),STAT=allocstat) +IF(allocstat.ne.0) CALL abort(__STAMP__,'Could not allocate SurfSendBuf') +ALLOCATE(SurfRecvBuf(0:nSurfLeaders-1),STAT=allocstat) +IF(allocstat.ne.0) CALL abort(__STAMP__,'Could not allocate SurfRecvBuf') DO iProc = 0,nSurfLeaders-1 ! Get message size @@ -332,13 +335,15 @@ SUBROUTINE InitSurfCommunication() ! Only allocate send buffer if we are expecting sides from this leader node IF (SurfMapping(iProc)%nSendSurfSides.GT.0) THEN - ALLOCATE(SurfSendBuf(iProc)%content(SampSizeAllocate*(nSurfSample**2)*SurfMapping(iProc)%nSendSurfSides)) + ALLOCATE(SurfSendBuf(iProc)%content(SampSizeAllocate*(nSurfSample**2)*SurfMapping(iProc)%nSendSurfSides),STAT=allocstat) + IF(allocstat.ne.0) CALL abort(__STAMP__,'Could not allocate SurfSendBuf(iProc)%content') SurfSendBuf(iProc)%content = 0. END IF ! Only allocate recv buffer if we are expecting sides from this leader node IF (SurfMapping(iProc)%nRecvSurfSides.GT.0) THEN - ALLOCATE(SurfRecvBuf(iProc)%content(SampSizeAllocate*(nSurfSample**2)*SurfMapping(iProc)%nRecvSurfSides)) + ALLOCATE(SurfRecvBuf(iProc)%content(SampSizeAllocate*(nSurfSample**2)*SurfMapping(iProc)%nRecvSurfSides),STAT=allocstat) + IF(allocstat.ne.0) CALL abort(__STAMP__,'Could not allocate SurfRecvBuf(iProc)%content') SurfRecvBuf(iProc)%content = 0. END IF END DO ! iProc @@ -346,7 +351,7 @@ SUBROUTINE InitSurfCommunication() !--- Save number of output sides per node (inner BCs are only included once here) IF (nSurfLeaders.EQ.1) THEN offsetComputeNodeSurfOutputSide = 0 - nOutputSides = nComputeNodeSurfOutputSides + nGlobalOutputSides = nComputeNodeSurfOutputSides ELSE sendbuf = nComputeNodeSurfOutputSides recvbuf = 0 @@ -355,14 +360,14 @@ SUBROUTINE InitSurfCommunication() ! last proc knows CN total number of BC elems sendbuf = offsetComputeNodeSurfOutputSide + nComputeNodeSurfOutputSides CALL MPI_BCAST(sendbuf,1,MPI_INTEGER,nSurfLeaders-1,MPI_COMM_LEADERS_SURF,iError) - nOutputSides = sendbuf + nGlobalOutputSides = sendbuf END IF !--- Save number of total surf sides IF (nSurfLeaders.EQ.1) THEN offsetComputeNodeSurfSide = 0 - nSurfTotalSides = nComputeNodeSurfSides + nGlobalSurfSides = nComputeNodeSurfSides ELSE sendbuf = nComputeNodeSurfSides recvbuf = 0 @@ -371,9 +376,15 @@ SUBROUTINE InitSurfCommunication() ! last proc knows CN total number of BC elems sendbuf = offsetComputeNodeSurfSide + nComputeNodeSurfSides CALL MPI_BCAST(sendbuf,1,MPI_INTEGER,nSurfLeaders-1,MPI_COMM_LEADERS_SURF,iError) - nSurfTotalSides = sendbuf + nGlobalSurfSides = sendbuf END IF +IF (mySurfRank.EQ.0) THEN +#if USE_LOADBALANCE + IF(.NOT.PerformLoadBalance)& +#endif /*USE_LOADBALANCE*/ + WRITE(UNIT_stdOUt,'(A,I0,A)') ' Starting surface communication between ', nSurfLeaders, ' compute nodes... DONE!' +END IF END SUBROUTINE InitSurfCommunication @@ -391,7 +402,7 @@ SUBROUTINE ExchangeSurfData() USE MOD_MPI_Shared ,ONLY: BARRIER_AND_SYNC USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_SHARED,MPI_COMM_LEADERS_SURF USE MOD_MPI_Shared_Vars ,ONLY: nSurfLeaders,myComputeNodeRank,mySurfRank -USE MOD_Particle_Boundary_Vars ,ONLY: SurfOnNode +USE MOD_Particle_Boundary_Vars ,ONLY: SurfTotalSideOnNode USE MOD_Particle_Boundary_Vars ,ONLY: SurfSampSize,nSurfSample USE MOD_Particle_Boundary_Vars ,ONLY: nComputeNodeSurfTotalSides USE MOD_Particle_Boundary_Vars ,ONLY: GlobalSide2SurfSide @@ -418,11 +429,9 @@ SUBROUTINE ExchangeSurfData() INTEGER :: MessageSize,iSurfSide,SurfSideID INTEGER :: nValues INTEGER :: RecvRequest(0:nSurfLeaders-1),SendRequest(0:nSurfLeaders-1) -!INTEGER :: iPos,p,q,iProc,iReact -!INTEGER :: recv_status_list(1:MPI_STATUS_SIZE,1:SurfCOMM%nMPINeighbors) !=================================================================================================================================== ! nodes without sampling surfaces do not take part in this routine -IF (.NOT.SurfOnNode) RETURN +IF (.NOT.SurfTotalSideOnNode) RETURN ! collect the information from the proc-local shadow arrays in the compute-node shared array MessageSize = SurfSampSize*nSurfSample*nSurfSample*nComputeNodeSurfTotalSides @@ -690,7 +699,7 @@ SUBROUTINE FinalizeSurfCommunication() ! Deallocated arrays used for sampling surface communication !----------------------------------------------------------------------------------------------------------------------------------! ! MODULES -USE MOD_Particle_Boundary_Vars ,ONLY: SurfOnNode +USE MOD_Particle_Boundary_Vars ,ONLY: SurfTotalSideOnNode USE MOD_Particle_Boundary_Vars ,ONLY: SurfMapping USE MOD_Particle_MPI_Vars ,ONLY: SurfSendBuf,SurfRecvBuf USE MOD_MPI_Shared_Vars ,ONLY: myComputeNodeRank,mySurfRank @@ -708,7 +717,7 @@ SUBROUTINE FinalizeSurfCommunication() IF (myComputeNodeRank.NE.0) RETURN ! nodes without sampling surfaces do not take part in this routine -IF (.NOT.SurfOnNode) RETURN +IF (.NOT.SurfTotalSideOnNode) RETURN SDEALLOCATE(MPIRankSharedLeader) SDEALLOCATE(MPIRankSurfLeader) diff --git a/src/particles/particle_mpi/particle_mpi_emission.f90 b/src/particles/particle_mpi/particle_mpi_emission.f90 index 805067cd8..ce750a9b6 100644 --- a/src/particles/particle_mpi/particle_mpi_emission.f90 +++ b/src/particles/particle_mpi/particle_mpi_emission.f90 @@ -42,7 +42,7 @@ SUBROUTINE InitEmissionComm() ! MODULES USE MOD_Globals USE MOD_Preproc -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI,MPI_halo_eps +USE MOD_Particle_MPI_Vars ,ONLY: PartMPIInitGroup,MPI_halo_eps USE MOD_Particle_Vars ,ONLY: Species,nSpecies USE MOD_Particle_Mesh_Vars ,ONLY: GEO,SideInfo_Shared USE MOD_Mesh_Vars ,ONLY: nElems,BoundaryName @@ -79,7 +79,7 @@ SUBROUTINE InitEmissionComm() IF(nInitRegions.EQ.0) RETURN ! allocate communicators -ALLOCATE( PartMPI%InitGroup(1:nInitRegions)) +ALLOCATE( PartMPIInitGroup(1:nInitRegions)) ! Default value for neutralization regions (Landmark and Liu2010) nNeutralizationElems = -1 @@ -361,10 +361,10 @@ SUBROUTINE InitEmissionComm() lineVector = UNITVECTOR(normal) END IF ! VECNORM(lineVector).LE.0. - xCoords(1:3,1)=O - xCoords(1:3,2)=O+v2 - xCoords(1:3,3)=O+v3 - xCoords(1:3,4)=O+v2+v3 + xCoords(1:3,1)=O(1:3) + xCoords(1:3,2)=O(1:3)+v2(1:3) + xCoords(1:3,3)=O(1:3)+v3(1:3) + xCoords(1:3,4)=O(1:3)+v2(1:3)+v3(1:3) height= Species(iSpec)%Init(iInit)%CuboidHeightIC DO iNode=1,4 @@ -403,11 +403,11 @@ SUBROUTINE InitEmissionComm() ! 1. Check if inside outer radius radius = Species(iSpec)%Init(iInit)%RadiusIC ! here no radius, already included - xCoords(1:3,1)=Species(iSpec)%Init(iInit)%BasePointIC -v1 -v2 + xCoords(1:3,1)=Species(iSpec)%Init(iInit)%BasePointIC -v1(1:3) -v2(1:3) - xCoords(1:3,2)=xCoords(1:3,1)+2.0*v1 - xCoords(1:3,3)=xCoords(1:3,1)+2.0*v2 - xCoords(1:3,4)=xCoords(1:3,1)+2.0*v1+2.0*v2 + xCoords(1:3,2)=xCoords(1:3,1)+2.0*v1(1:3) + xCoords(1:3,3)=xCoords(1:3,1)+2.0*v2(1:3) + xCoords(1:3,4)=xCoords(1:3,1)+2.0*v1(1:3)+2.0*v2(1:3) height= Species(iSpec)%Init(iInit)%CylinderHeightIC DO iNode=1,4 @@ -507,18 +507,18 @@ SUBROUTINE InitEmissionComm() END SELECT ! Sanity check if at least one proc will be on the new emission communicator - CALL MPI_ALLREDUCE(RegionOnProc,RegionExists,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,iError) + CALL MPI_ALLREDUCE(RegionOnProc,RegionExists,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_PICLAS,iError) IF (.NOT. RegionExists) THEN WRITE(hilf,'(A,I0,A,I0)') 'Species',iSpec,'-Init',iInit CALL CollectiveStop(__STAMP__,'The emission region was not found on any processor. No processor in range for '//TRIM(hilf)) END IF - ! Add PartMPI%MPIRoot to specific inits automatically for output of analysis data to disk + ! Add MPIRoot to specific inits automatically for output of analysis data to disk ! The root sometimes also reads data during restart and broadcasts it to the other processors in the communicator SELECT CASE(TRIM(Species(iSpec)%Init(iInit)%SpaceIC)) CASE('2D_landmark_neutralization','2D_Liu2010_neutralization','3D_Liu2010_neutralization','2D_Liu2010_neutralization_Szabo',& '3D_Liu2010_neutralization_Szabo') - IF(PartMPI%MPIRoot) RegionOnProc=.TRUE. + IF(MPIRoot) RegionOnProc=.TRUE. END SELECT ! create new communicator @@ -527,37 +527,37 @@ SUBROUTINE InitEmissionComm() ! set communicator id Species(iSpec)%Init(iInit)%InitCOMM=nInitRegions ! create new emission communicator for emission communication. Pass MPI_INFO_NULL as rank to follow the original ordering - CALL MPI_COMM_SPLIT(PartMPI%COMM,color,MPI_INFO_NULL,PartMPI%InitGroup(nInitRegions)%COMM,iError) + CALL MPI_COMM_SPLIT(MPI_COMM_PICLAS,color,MPI_INFO_NULL,PartMPIInitGroup(nInitRegions)%COMM,iError) ! Find my rank on the shared communicator, comm size and proc name IF (RegionOnProc) THEN - CALL MPI_COMM_RANK(PartMPI%InitGroup(nInitRegions)%COMM,PartMPI%InitGroup(nInitRegions)%MyRank,iError) - CALL MPI_COMM_SIZE(PartMPI%InitGroup(nInitRegions)%COMM,PartMPI%InitGroup(nInitRegions)%nProcs,iError) + CALL MPI_COMM_RANK(PartMPIInitGroup(nInitRegions)%COMM,PartMPIInitGroup(nInitRegions)%MyRank,iError) + CALL MPI_COMM_SIZE(PartMPIInitGroup(nInitRegions)%COMM,PartMPIInitGroup(nInitRegions)%nProcs,iError) ! inform about size of emission communicator - IF (PartMPI%InitGroup(nInitRegions)%MyRank.EQ.0) THEN + IF (PartMPIInitGroup(nInitRegions)%MyRank.EQ.0) THEN #if USE_LOADBALANCE IF(.NOT.PerformLoadBalance)& #endif /*USE_LOADBALANCE*/ WRITE(UNIT_StdOut,'(A,I0,A,I0,A,I0,A)') ' Emission-Region,Emission-Communicator: ',nInitRegions,' on ',& - PartMPI%InitGroup(nInitRegions)%nProcs,' procs ('//TRIM(Species(iSpec)%Init(iInit)%SpaceIC)//', iSpec=',iSpec,')' + PartMPIInitGroup(nInitRegions)%nProcs,' procs ('//TRIM(Species(iSpec)%Init(iInit)%SpaceIC)//', iSpec=',iSpec,')' END IF END IF ! build mapping for procs on emission communicator - IF(PartMPI%InitGroup(nInitRegions)%COMM.NE.MPI_COMM_NULL) THEN - PartMPI%InitGroup(nInitRegions)%MPIRoot=MERGE(.TRUE.,.FALSE.,PartMPI%InitGroup(nInitRegions)%MyRank.EQ.0) - - ALLOCATE(PartMPI%InitGroup(nInitRegions)%GroupToComm(0:PartMPI%InitGroup(nInitRegions)%nProcs-1)) - PartMPI%InitGroup(nInitRegions)%GroupToComm(PartMPI%InitGroup(nInitRegions)%MyRank) = PartMPI%MyRank - CALL MPI_ALLGATHER(PartMPI%MyRank,1,MPI_INTEGER& - ,PartMPI%InitGroup(nInitRegions)%GroupToComm(0:PartMPI%InitGroup(nInitRegions)%nProcs-1)& - ,1,MPI_INTEGER,PartMPI%InitGroup(nInitRegions)%COMM,iERROR) - - ALLOCATE(PartMPI%InitGroup(nInitRegions)%CommToGroup(0:PartMPI%nProcs-1)) - PartMPI%InitGroup(nInitRegions)%CommToGroup(0:PartMPI%nProcs-1) = -1 - DO iRank = 0,PartMPI%InitGroup(nInitRegions)%nProcs-1 - PartMPI%InitGroup(nInitRegions)%CommToGroup(PartMPI%InitGroup(nInitRegions)%GroupToComm(iRank))=iRank + IF(PartMPIInitGroup(nInitRegions)%COMM.NE.MPI_COMM_NULL) THEN + PartMPIInitGroup(nInitRegions)%MPIRoot=MERGE(.TRUE.,.FALSE.,PartMPIInitGroup(nInitRegions)%MyRank.EQ.0) + + ALLOCATE(PartMPIInitGroup(nInitRegions)%GroupToComm(0:PartMPIInitGroup(nInitRegions)%nProcs-1)) + PartMPIInitGroup(nInitRegions)%GroupToComm(PartMPIInitGroup(nInitRegions)%MyRank) = myRank + CALL MPI_ALLGATHER(myRank,1,MPI_INTEGER& + ,PartMPIInitGroup(nInitRegions)%GroupToComm(0:PartMPIInitGroup(nInitRegions)%nProcs-1)& + ,1,MPI_INTEGER,PartMPIInitGroup(nInitRegions)%COMM,iERROR) + + ALLOCATE(PartMPIInitGroup(nInitRegions)%CommToGroup(0:nProcessors-1)) + PartMPIInitGroup(nInitRegions)%CommToGroup(0:nProcessors-1) = -1 + DO iRank = 0,PartMPIInitGroup(nInitRegions)%nProcs-1 + PartMPIInitGroup(nInitRegions)%CommToGroup(PartMPIInitGroup(nInitRegions)%GroupToComm(iRank))=iRank END DO ! iRank END IF @@ -582,10 +582,11 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf !USE MOD_Mesh_Tools ,ONLY: GetCNElemID !USE MOD_Particle_Mesh_Vars ,ONLY: FIBGM_nElems, FIBGM_offsetElem, FIBGM_Element USE MOD_Particle_Mesh_Vars ,ONLY: FIBGM_nElems,FIBGM_nTotalElems -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI,PartMPIInsert,PartMPILocate +USE MOD_Particle_MPI_Vars ,ONLY: PartMPIInitGroup,PartMPIInsert,PartMPILocate USE MOD_Particle_MPI_Vars ,ONLY: EmissionSendBuf,EmissionRecvBuf USE MOD_Particle_Vars ,ONLY: PDM,PEM,PartState,PartPosRef,Species USE MOD_Particle_Tracking_Vars ,ONLY: TrackingMethod +USE MOD_Part_Tools ,ONLY: GetNextFreePosition #if defined(MEASURE_MPI_WAIT) USE MOD_Particle_MPI_Vars ,ONLY: MPIW8TimePart,MPIW8CountPart #endif /*defined(MEASURE_MPI_WAIT)*/ @@ -623,11 +624,11 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf InitGroup = Species(FractNbr)%Init(iInit)%InitCOMM ! Arrays for communication of particles not located in final element -ALLOCATE( PartMPIInsert%nPartsSend (2,0:PartMPI%InitGroup(InitGroup)%nProcs-1) & - , PartMPIInsert%nPartsRecv (1,0:PartMPI%InitGroup(InitGroup)%nProcs-1) & - , PartMPIInsert%SendRequest (2,0:PartMPI%InitGroup(InitGroup)%nProcs-1) & - , PartMPIInsert%RecvRequest (2,0:PartMPI%InitGroup(InitGroup)%nProcs-1) & - , PartMPIInsert%send_message( 0:PartMPI%InitGroup(InitGroup)%nProcs-1) & +ALLOCATE( PartMPIInsert%nPartsSend (2,0:PartMPIInitGroup(InitGroup)%nProcs-1) & + , PartMPIInsert%nPartsRecv (1,0:PartMPIInitGroup(InitGroup)%nProcs-1) & + , PartMPIInsert%SendRequest (2,0:PartMPIInitGroup(InitGroup)%nProcs-1) & + , PartMPIInsert%RecvRequest (2,0:PartMPIInitGroup(InitGroup)%nProcs-1) & + , PartMPIInsert%send_message( 0:PartMPIInitGroup(InitGroup)%nProcs-1) & , STAT=ALLOCSTAT) IF (ALLOCSTAT.NE.0) & CALL ABORT(__STAMP__,' Cannot allocate particle emission MPI arrays! ALLOCSTAT',ALLOCSTAT) @@ -636,12 +637,12 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf PartMPIInsert%nPartsRecv=0 ! Inter-CN communication -ALLOCATE( PartMPILocate%nPartsSend (2,0:PartMPI%InitGroup(InitGroup)%nProcs-1) & - , PartMPILocate%nPartsRecv (1,0:PartMPI%InitGroup(InitGroup)%nProcs-1) & - , PartMPILocate%SendRequest(2,0:PartMPI%InitGroup(InitGroup)%nProcs-1) & - , PartMPILocate%RecvRequest(2,0:PartMPI%InitGroup(InitGroup)%nProcs-1) & - , EmissionRecvBuf ( 0:PartMPI%InitGroup(InitGroup)%nProcs-1) & - , EmissionSendBuf ( 0:PartMPI%InitGroup(InitGroup)%nProcs-1) & +ALLOCATE( PartMPILocate%nPartsSend (2,0:PartMPIInitGroup(InitGroup)%nProcs-1) & + , PartMPILocate%nPartsRecv (1,0:PartMPIInitGroup(InitGroup)%nProcs-1) & + , PartMPILocate%SendRequest(2,0:PartMPIInitGroup(InitGroup)%nProcs-1) & + , PartMPILocate%RecvRequest(2,0:PartMPIInitGroup(InitGroup)%nProcs-1) & + , EmissionRecvBuf ( 0:PartMPIInitGroup(InitGroup)%nProcs-1) & + , EmissionSendBuf ( 0:PartMPIInitGroup(InitGroup)%nProcs-1) & , STAT=ALLOCSTAT) IF (ALLOCSTAT.NE.0) & CALL ABORT(__STAMP__,' Cannot allocate particle emission MPI arrays! ALLOCSTAT',ALLOCSTAT) @@ -665,8 +666,8 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf chunkState = -1 !--- 1/10 Open receive buffer (located and non-located particles) -DO iProc=0,PartMPI%InitGroup(InitGroup)%nProcs-1 - IF (iProc.EQ.PartMPI%InitGroup(InitGroup)%myRank) CYCLE +DO iProc=0,PartMPIInitGroup(InitGroup)%nProcs-1 + IF (iProc.EQ.PartMPIInitGroup(InitGroup)%myRank) CYCLE !--- MPI_IRECV lengths of lists of particles entering local mesh CALL MPI_IRECV( PartMPIInsert%nPartsRecv(:,iProc) & @@ -674,7 +675,7 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf , MPI_INTEGER & , iProc & , 1011 & - , PartMPI%InitGroup(InitGroup)%COMM & + , PartMPIInitGroup(InitGroup)%COMM & , PartMPIInsert%RecvRequest(1,iProc) & , IERROR) @@ -684,7 +685,7 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf , MPI_INTEGER & , iProc & , 1111 & - , PartMPI%InitGroup(InitGroup)%COMM & + , PartMPIInitGroup(InitGroup)%COMM & , PartMPILocate%RecvRequest(1,iProc) & , IERROR) END DO @@ -749,7 +750,7 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf ProcID = FIBGMProcs(iProc) IF (ProcID.EQ.myRank) CYCLE - tProc=PartMPI%InitGroup(InitGroup)%CommToGroup(ProcID) + tProc=PartMPIInitGroup(InitGroup)%CommToGroup(ProcID) ! Processor is not on emission communicator IF(tProc.EQ.-1) CYCLE @@ -761,8 +762,8 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf END DO ! i = 1, chunkSize !--- 2/10 Send number of non-located particles -DO iProc=0,PartMPI%InitGroup(InitGroup)%nProcs-1 - IF (iProc.EQ.PartMPI%InitGroup(InitGroup)%myRank) CYCLE +DO iProc=0,PartMPIInitGroup(InitGroup)%nProcs-1 + IF (iProc.EQ.PartMPIInitGroup(InitGroup)%myRank) CYCLE ! send particles !--- MPI_ISEND lengths of lists of particles leaving local mesh @@ -771,7 +772,7 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf , MPI_INTEGER & , iProc & , 1011 & - , PartMPI%InitGroup(InitGroup)%COMM & + , PartMPIInitGroup(InitGroup)%COMM & , PartMPIInsert%SendRequest(1,iProc) & , IERROR) IF (PartMPIInsert%nPartsSend(1,iProc).GT.0) THEN @@ -806,7 +807,7 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf ProcID = FIBGMProcs(iProc) IF (ProcID.EQ.myRank) CYCLE - tProc=PartMPI%InitGroup(InitGroup)%CommToGroup(ProcID) + tProc=PartMPIInitGroup(InitGroup)%CommToGroup(ProcID) ! Processor is not on emission communicator IF (tProc.EQ.-1) CYCLE @@ -827,8 +828,8 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf #if defined(MEASURE_MPI_WAIT) CALL SYSTEM_CLOCK(count=CounterStart) #endif /*defined(MEASURE_MPI_WAIT)*/ -DO iProc=0,PartMPI%InitGroup(InitGroup)%nProcs-1 - IF (iProc.EQ.PartMPI%InitGroup(InitGroup)%myRank) CYCLE +DO iProc=0,PartMPIInitGroup(InitGroup)%nProcs-1 + IF (iProc.EQ.PartMPIInitGroup(InitGroup)%myRank) CYCLE CALL MPI_WAIT(PartMPIInsert%SendRequest(1,iProc),msg_status(:),IERROR) IF (IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,' MPI Communication error', IERROR) @@ -845,8 +846,8 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf ! Inter-CN communication ALLOCATE(recvPartPos(1:SUM(PartMPIInsert%nPartsRecv(1,:)*DimSend)), STAT=ALLOCSTAT) TotalNbrOfRecvParts = 0 -DO iProc=0,PartMPI%InitGroup(InitGroup)%nProcs-1 - IF (iProc.EQ.PartMPI%InitGroup(InitGroup)%myRank) CYCLE +DO iProc=0,PartMPIInitGroup(InitGroup)%nProcs-1 + IF (iProc.EQ.PartMPIInitGroup(InitGroup)%myRank) CYCLE IF (PartMPIInsert%nPartsRecv(1,iProc).GT.0) THEN !--- MPI_IRECV lengths of lists of particles entering local mesh @@ -855,7 +856,7 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf , MPI_DOUBLE_PRECISION & , iProc & , 1022 & - , PartMPI%InitGroup(InitGroup)%COMM & + , PartMPIInitGroup(InitGroup)%COMM & , PartMPIInsert%RecvRequest(2,iProc) & , IERROR) TotalNbrOfRecvParts = TotalNbrOfRecvParts + PartMPIInsert%nPartsRecv(1,iProc) @@ -867,7 +868,7 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf , MPI_DOUBLE_PRECISION & , iProc & , 1022 & - , PartMPI%InitGroup(InitGroup)%COMM & + , PartMPIInitGroup(InitGroup)%COMM & , PartMPIInsert%SendRequest(2,iProc) & , IERROR) END IF @@ -894,7 +895,7 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf IF (.NOT.InsideMyBGM(2,i)) CYCLE ! ProcID on emission communicator - tProc=PartMPI%InitGroup(InitGroup)%CommToGroup(ProcID) + tProc=PartMPIInitGroup(InitGroup)%CommToGroup(ProcID) ! Processor is not on emission communicator IF(tProc.EQ.-1) CALL ABORT(__STAMP__,'Error in particle_mpi_emission: proc not on emission communicator') @@ -911,21 +912,14 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf ! Located particle on local proc. ELSE ! Get the next free position in the PDM array - ParticleIndexNbr = PDM%nextFreePosition(mySumOfMatchedParticles + 1 + PDM%CurrentNextFreePosition) - IF (ParticleIndexNbr.NE.0) THEN - ! Fill the PartState manually to avoid a second localization - PartState(1:DimSend,ParticleIndexNbr) = particle_positions(DimSend*(i-1)+1:DimSend*(i-1)+DimSend) - PDM%ParticleInside( ParticleIndexNbr) = .TRUE. - IF (TrackingMethod.EQ.REFMAPPING) THEN - CALL GetPositionInRefElem(PartState(1:3,ParticleIndexNbr),PartPosRef(1:3,ParticleIndexNbr),ElemID) - END IF ! TrackingMethod.EQ.REFMAPPING - PEM%GlobalElemID(ParticleIndexNbr) = ElemID - ELSE - IPWRITE(UNIT_StdOut,'(I0,A,I0,A,I0,A)') " PDM%MaxParticleNumber = ", PDM%MaxParticleNumber," for each processor (",& - PDM%MaxParticleNumber*nProcessors," in total)" - IPWRITE(UNIT_StdOut,'(I0,A)') " Increase value for [Part-maxParticleNumber]!" - CALL ABORT(__STAMP__,'ERROR in ParticleMPIEmission:ParticleIndexNbr.EQ.0 - maximum nbr of particles reached?') - END IF + ParticleIndexNbr = GetNextFreePosition(mySumOfMatchedParticles+1) + ! Fill the PartState manually to avoid a second localization + PartState(1:DimSend,ParticleIndexNbr) = particle_positions(DimSend*(i-1)+1:DimSend*(i-1)+DimSend) + PDM%ParticleInside( ParticleIndexNbr) = .TRUE. + IF (TrackingMethod.EQ.REFMAPPING) THEN + CALL GetPositionInRefElem(PartState(1:3,ParticleIndexNbr),PartPosRef(1:3,ParticleIndexNbr),ElemID) + END IF ! TrackingMethod.EQ.REFMAPPING + PEM%GlobalElemID(ParticleIndexNbr) = ElemID mySumOfMatchedParticles = mySumOfMatchedParticles + 1 END IF ! ElemID.EQ.-1 END IF ! InsideMyBGM(i) @@ -933,8 +927,8 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf !--- / Send number of located particles ! Inter-CN communication -DO iProc=0,PartMPI%InitGroup(InitGroup)%nProcs-1 - IF (iProc.EQ.PartMPI%InitGroup(InitGroup)%myRank) CYCLE +DO iProc=0,PartMPIInitGroup(InitGroup)%nProcs-1 + IF (iProc.EQ.PartMPIInitGroup(InitGroup)%myRank) CYCLE ! send particles !--- MPI_ISEND lengths of lists of particles leaving local mesh @@ -943,7 +937,7 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf , MPI_INTEGER & , iProc & , 1111 & - , PartMPI%InitGroup(InitGroup)%COMM & + , PartMPIInitGroup(InitGroup)%COMM & , PartMPILocate%SendRequest(1,iProc) & , IERROR) IF (PartMPILocate%nPartsSend(1,iProc).GT.0) THEN @@ -963,7 +957,7 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf ProcID = ElemInfo_Shared(ELEM_RANK,ElemID) IF (ProcID.NE.myRank) THEN ! ProcID on emission communicator - tProc=PartMPI%InitGroup(InitGroup)%CommToGroup(ProcID) + tProc=PartMPIInitGroup(InitGroup)%CommToGroup(ProcID) ! Processor is not on emission communicator IF(tProc.EQ.-1) CYCLE @@ -980,8 +974,8 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf #if defined(MEASURE_MPI_WAIT) CALL SYSTEM_CLOCK(count=CounterStart) #endif /*defined(MEASURE_MPI_WAIT)*/ -DO iProc=0,PartMPI%InitGroup(InitGroup)%nProcs-1 - IF (iProc.EQ.PartMPI%InitGroup(InitGroup)%myRank) CYCLE +DO iProc=0,PartMPIInitGroup(InitGroup)%nProcs-1 + IF (iProc.EQ.PartMPIInitGroup(InitGroup)%myRank) CYCLE CALL MPI_WAIT(PartMPILocate%SendRequest(1,iProc),msg_status(:),IERROR) IF(IERROR.NE.MPI_SUCCESS) CALL abort(__STAMP__,' MPI Communication error', IERROR) @@ -994,8 +988,8 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf MPIW8CountPart(5) = MPIW8CountPart(5) + 1_8 #endif /*defined(MEASURE_MPI_WAIT)*/ -DO iProc=0,PartMPI%InitGroup(InitGroup)%nProcs-1 - IF (iProc.EQ.PartMPI%InitGroup(InitGroup)%myRank) CYCLE +DO iProc=0,PartMPIInitGroup(InitGroup)%nProcs-1 + IF (iProc.EQ.PartMPIInitGroup(InitGroup)%myRank) CYCLE ! Allocate receive array and open receive buffer if expecting particles from iProc IF (PartMPILocate%nPartsRecv(1,iProc).GT.0) THEN @@ -1011,7 +1005,7 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf , MPI_DOUBLE_PRECISION & , iProc & , 1122 & - , PartMPI%InitGroup(InitGroup)%COMM & + , PartMPIInitGroup(InitGroup)%COMM & , PartMPILocate%RecvRequest(2,iProc) & , IERROR ) IF(IERROR.NE.MPI_SUCCESS) & @@ -1026,7 +1020,7 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf , MPI_DOUBLE_PRECISION & , iProc & , 1122 & - , PartMPI%InitGroup(InitGroup)%COMM & + , PartMPIInitGroup(InitGroup)%COMM & , PartMPILocate%SendRequest(2,iProc) & , IERROR ) IF(IERROR.NE.MPI_SUCCESS) & @@ -1038,8 +1032,8 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf #if defined(MEASURE_MPI_WAIT) CALL SYSTEM_CLOCK(count=CounterStart) #endif /*defined(MEASURE_MPI_WAIT)*/ -DO iProc=0,PartMPI%InitGroup(InitGroup)%nProcs-1 - IF (iProc.EQ.PartMPI%InitGroup(InitGroup)%myRank) CYCLE +DO iProc=0,PartMPIInitGroup(InitGroup)%nProcs-1 + IF (iProc.EQ.PartMPIInitGroup(InitGroup)%myRank) CYCLE IF (PartMPIInsert%nPartsSend(1,iProc).GT.0) THEN CALL MPI_WAIT(PartMPIInsert%SendRequest(2,iProc),msg_status(:),IERROR) @@ -1069,21 +1063,14 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf IF (ElemInfo_Shared(ELEM_RANK,ElemID).NE.myRank) CYCLE ! Find a free position in the PDM array - ParticleIndexNbr = PDM%nextFreePosition(mySumOfMatchedParticles + 1 + PDM%CurrentNextFreePosition) - IF (ParticleIndexNbr.NE.0) THEN - ! Fill the PartState manually to avoid a second localization - PartState(1:3,ParticleIndexNbr) = recvPartPos(DimSend*(i-1)+1:DimSend*(i-1)+3) - PDM%ParticleInside( ParticleIndexNbr) = .TRUE. - IF (TrackingMethod.EQ.REFMAPPING) THEN - CALL GetPositionInRefElem(PartState(1:3,ParticleIndexNbr),PartPosRef(1:3,ParticleIndexNbr),ElemID) - END IF ! TrackingMethod.EQ.REFMAPPING - PEM%GlobalElemID(ParticleIndexNbr) = ElemID - ELSE - IPWRITE(UNIT_StdOut,'(I0,A,I0,A,I0,A)') " PDM%MaxParticleNumber = ", PDM%MaxParticleNumber," for each processor (",& - PDM%MaxParticleNumber*nProcessors," in total)" - IPWRITE(UNIT_StdOut,'(I0,A)') " Increase value for [Part-maxParticleNumber]!" - CALL ABORT(__STAMP__,'ERROR in ParticleMPIEmission:ParticleIndexNbr.EQ.0 - maximum nbr of particles reached?') - END IF + ParticleIndexNbr = GetNextFreePosition(mySumOfMatchedParticles+1) + ! Fill the PartState manually to avoid a second localization + PartState(1:3,ParticleIndexNbr) = recvPartPos(DimSend*(i-1)+1:DimSend*(i-1)+3) + PDM%ParticleInside( ParticleIndexNbr) = .TRUE. + IF (TrackingMethod.EQ.REFMAPPING) THEN + CALL GetPositionInRefElem(PartState(1:3,ParticleIndexNbr),PartPosRef(1:3,ParticleIndexNbr),ElemID) + END IF ! TrackingMethod.EQ.REFMAPPING + PEM%GlobalElemID(ParticleIndexNbr) = ElemID mySumOfMatchedParticles = mySumOfMatchedParticles + 1 END DO @@ -1091,8 +1078,8 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf #if defined(MEASURE_MPI_WAIT) CALL SYSTEM_CLOCK(count=CounterStart) #endif /*defined(MEASURE_MPI_WAIT)*/ -DO iProc=0,PartMPI%InitGroup(InitGroup)%nProcs-1 - IF (iProc.EQ.PartMPI%InitGroup(InitGroup)%myRank) CYCLE +DO iProc=0,PartMPIInitGroup(InitGroup)%nProcs-1 + IF (iProc.EQ.PartMPIInitGroup(InitGroup)%myRank) CYCLE IF (PartMPILocate%nPartsSend(1,iProc).GT.0) THEN CALL MPI_WAIT(PartMPILocate%SendRequest(2,iProc),msg_status(:),IERROR) @@ -1110,27 +1097,20 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf #endif /*defined(MEASURE_MPI_WAIT)*/ !--- 10/10 Write located particles -DO iProc=0,PartMPI%InitGroup(InitGroup)%nProcs-1 - IF (iProc.EQ.PartMPI%InitGroup(InitGroup)%myRank) CYCLE +DO iProc=0,PartMPIInitGroup(InitGroup)%nProcs-1 + IF (iProc.EQ.PartMPIInitGroup(InitGroup)%myRank) CYCLE IF (PartMPILocate%nPartsRecv(1,iProc).EQ.0) CYCLE DO i = 1,PartMPILocate%nPartsRecv(1,iProc) ! Find a free position in the PDM array - ParticleIndexNbr = PDM%nextFreePosition(mySumOfMatchedParticles + 1 + PDM%CurrentNextFreePosition) - IF (ParticleIndexNbr.NE.0) THEN - ! Fill the PartState manually to avoid a second localization - PartState(1:3,ParticleIndexNbr) = EmissionRecvBuf(iProc)%content(PartCommSize*(i-1)+1:PartCommSize*(i-1)+3) - IF (TrackingMethod.EQ.REFMAPPING) THEN - PartPosRef(1:3,ParticleIndexNbr) = EmissionRecvBuf(iProc)%content(PartCommSize*(i-1)+4:PartCommSize*(i-1)+6) - END IF ! TrackingMethod.EQ.REFMAPPING - PEM%GlobalElemID(ParticleIndexNbr) = INT(EmissionRecvBuf(iProc)%content(PartCommSize*(i)),KIND=4) - PDM%ParticleInside( ParticleIndexNbr) = .TRUE. - ELSE - IPWRITE(UNIT_StdOut,'(I0,A,I0,A,I0,A)') " PDM%MaxParticleNumber = ", PDM%MaxParticleNumber," for each processor (",& - PDM%MaxParticleNumber*nProcessors," in total)" - IPWRITE(UNIT_StdOut,'(I0,A)') " Increase value for [Part-maxParticleNumber]!" - CALL ABORT(__STAMP__,'ERROR in ParticleMPIEmission:ParticleIndexNbr.EQ.0 - maximum nbr of particles reached?') - END IF + ParticleIndexNbr = GetNextFreePosition(mySumOfMatchedParticles+1) + ! Fill the PartState manually to avoid a second localization + PartState(1:3,ParticleIndexNbr) = EmissionRecvBuf(iProc)%content(PartCommSize*(i-1)+1:PartCommSize*(i-1)+3) + IF (TrackingMethod.EQ.REFMAPPING) THEN + PartPosRef(1:3,ParticleIndexNbr) = EmissionRecvBuf(iProc)%content(PartCommSize*(i-1)+4:PartCommSize*(i-1)+6) + END IF ! TrackingMethod.EQ.REFMAPPING + PEM%GlobalElemID(ParticleIndexNbr) = INT(EmissionRecvBuf(iProc)%content(PartCommSize*(i)),KIND=4) + PDM%ParticleInside( ParticleIndexNbr) = .TRUE. mySumOfMatchedParticles = mySumOfMatchedParticles + 1 END DO END DO @@ -1138,7 +1118,7 @@ SUBROUTINE SendEmissionParticlesToProcs(chunkSize,DimSend,FractNbr,iInit,mySumOf !--- Clean up SDEALLOCATE(recvPartPos) SDEALLOCATE(chunkState) -DO iProc=0,PartMPI%InitGroup(InitGroup)%nProcs-1 +DO iProc=0,PartMPIInitGroup(InitGroup)%nProcs-1 SDEALLOCATE(EmissionRecvBuf(iProc)%content) SDEALLOCATE(EmissionSendBuf(iProc)%content) END DO diff --git a/src/particles/particle_mpi/particle_mpi_halo.f90 b/src/particles/particle_mpi/particle_mpi_halo.f90 index 5b4d3ec05..0073b0b96 100644 --- a/src/particles/particle_mpi/particle_mpi_halo.f90 +++ b/src/particles/particle_mpi/particle_mpi_halo.f90 @@ -37,7 +37,7 @@ MODULE MOD_Particle_MPI_Halo CONTAINS -SUBROUTINE IdentifyPartExchangeProcs +SUBROUTINE IdentifyPartExchangeProcs() !=================================================================================================================================== ! Identifies processors in physical range for particle exchange communication. This communication has to occur at every RK step and ! would be too costly if done as an all-to-all communication @@ -167,7 +167,7 @@ SUBROUTINE IdentifyPartExchangeProcs , MPI_LOGICAL & , iProc & , 1999 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , RecvRequest(iProc) & , IERROR) END DO @@ -591,25 +591,26 @@ SUBROUTINE IdentifyPartExchangeProcs ! Check rot periodic Elems and if iSide is on rot periodic BC IF(PartBound%UseRotPeriodicBC) THEN DO iPartBound = 1, nPartBound + ! skip no rot periodic BCs IF(PartBound%TargetBoundCond(iPartBound).NE.PartBound%RotPeriodicBC) CYCLE - alpha = PartBound%RotPeriodicAngle(iPartBound) * PartBound%RotPeriodicTol + alpha = PartBound%RotPeriodicAngle(iPartBound) * PartBound%RotPeriodicTol ASSOCIATE(RotBoundMin => PartBound%RotPeriodicMin(iPartBound)-MPI_halo_eps_woshape, & RotBoundMax => PartBound%RotPeriodicMax(iPartBound)+MPI_halo_eps_woshape) + ! in which plane of rotation (i.e. iPartBound) is the iElem IF( (BoundsOfElemCenter(PartBound%RotPeriodicAxis)-BoundsOfElemCenter(4).GE.RotBoundMax).OR. & (BoundsOfElemCenter(PartBound%RotPeriodicAxis)+BoundsOfElemCenter(4).LE.RotBoundMin) ) CYCLE + ! skip sides that are not in the same plane of rotation as iElem and iPartBound IF( (MPISideBoundsOfNbElemCenter(PartBound%RotPeriodicAxis,iSide)-MPISideBoundsOfNbElemCenter(4,iSide).GE.RotBoundMax).OR. & (MPISideBoundsOfNbElemCenter(PartBound%RotPeriodicAxis,iSide)+MPISideBoundsOfNbElemCenter(4,iSide).LE.RotBoundMin) ) CYCLE END ASSOCIATE RotBoundsOfElemCenter(1:3) = RotateVectorAroundAxis(BoundsOfElemCenter(1:3),PartBound%RotPeriodicAxis,alpha) ! check if element is within halo_eps of rotationally displaced element - IF (VECNORM( RotBoundsOfElemCenter(1:3) & - - MPISideBoundsOfNbElemCenter(1:3,iSide)) & - .LE. MPI_halo_eps_woshape+BoundsOfElemCenter(4) & !-BoundsOfElemCenter(5) & - + MPISideBoundsOfNbElemCenter(4,iSide) ) THEN + IF ( VECNORM(RotBoundsOfElemCenter(1:3) - MPISideBoundsOfNbElemCenter(1:3,iSide)) & + .LE.(MPI_halo_eps_woshape+BoundsOfElemCenter(4) + MPISideBoundsOfNbElemCenter(4,iSide)) ) THEN ! flag the proc as exchange proc (in halo region) IsExchangeElem(localElem) = .TRUE. CYCLE ElemLoop - END IF + END IF ! VECNORM( RotBoundsOfElemCenter ... END DO ! nPartBound ! End check rot periodic Elems and if iSide is on rot periodic BC END IF ! PartBound%UseRotPeriodicBC @@ -632,60 +633,65 @@ SUBROUTINE IdentifyPartExchangeProcs SELECT CASE(GlobalProcToExchangeProc(EXCHANGE_PROC_TYPE,HaloProc)) ! Proc not previously encountered, check if possibly in range CASE(-1) - IF(PartBound%UseRotPeriodicBC) THEN - GlobalProcToExchangeProc(EXCHANGE_PROC_TYPE,HaloProc) = 0 + firstElem = offsetElemMPI(HaloProc)+1 + lastElem = offsetElemMPI(HaloProc +1) + + SELECT CASE(TrackingMethod) + ! Build mesh min/max on BezierControlPoints for possibly curved elements + CASE(REFMAPPING,TRACING) + firstSide = ElemInfo_Shared(ELEM_FIRSTSIDEIND,firstElem)+1 + lastSide = ElemInfo_Shared(ELEM_LASTSIDEIND ,lastElem) + + xCoordsOrigin(1) = MINVAL(BezierControlPoints3D(1,:,:,firstSide:lastSide)) + xCoordsOrigin(2) = MAXVAL(BezierControlPoints3D(1,:,:,firstSide:lastSide)) + xCoordsOrigin(3) = MINVAL(BezierControlPoints3D(2,:,:,firstSide:lastSide)) + xCoordsOrigin(4) = MAXVAL(BezierControlPoints3D(2,:,:,firstSide:lastSide)) + xCoordsOrigin(5) = MINVAL(BezierControlPoints3D(3,:,:,firstSide:lastSide)) + xCoordsOrigin(6) = MAXVAL(BezierControlPoints3D(3,:,:,firstSide:lastSide)) + + ! TriaTracking does not have curved elements, nodeCoords are sufficient + CASE(TRIATRACKING) + xCoordsOrigin(1) = MINVAL(NodeCoords_Shared(1,ElemInfo_Shared(ELEM_FIRSTNODEIND,firstElem) + 1 & + :ElemInfo_Shared(ELEM_LASTNODEIND ,lastElem))) + xCoordsOrigin(2) = MAXVAL(NodeCoords_Shared(1,ElemInfo_Shared(ELEM_FIRSTNODEIND,firstElem) + 1 & + :ElemInfo_Shared(ELEM_LASTNODEIND ,lastElem))) + xCoordsOrigin(3) = MINVAL(NodeCoords_Shared(2,ElemInfo_Shared(ELEM_FIRSTNODEIND,firstElem) + 1 & + :ElemInfo_Shared(ELEM_LASTNODEIND ,lastElem))) + xCoordsOrigin(4) = MAXVAL(NodeCoords_Shared(2,ElemInfo_Shared(ELEM_FIRSTNODEIND,firstElem) + 1 & + :ElemInfo_Shared(ELEM_LASTNODEIND ,lastElem))) + xCoordsOrigin(5) = MINVAL(NodeCoords_Shared(3,ElemInfo_Shared(ELEM_FIRSTNODEIND,firstElem) + 1 & + :ElemInfo_Shared(ELEM_LASTNODEIND ,lastElem))) + xCoordsOrigin(6) = MAXVAL(NodeCoords_Shared(3,ElemInfo_Shared(ELEM_FIRSTNODEIND,firstElem) + 1 & + :ElemInfo_Shared(ELEM_LASTNODEIND ,lastElem))) + END SELECT + + ! Keep direction to account for accuracy issues + IF (myRank.LT.HaloProc) THEN + ProcInRange = HaloBoxInProc(xCoordsOrigin,xCoordsProc ,MPI_halo_eps,GEO%nPeriodicVectors,GEO%PeriodicVectors) ELSE - firstElem = offsetElemMPI(HaloProc)+1 - lastElem = offsetElemMPI(HaloProc +1) - - SELECT CASE(TrackingMethod) - ! Build mesh min/max on BezierControlPoints for possibly curved elements - CASE(REFMAPPING,TRACING) - firstSide = ElemInfo_Shared(ELEM_FIRSTSIDEIND,firstElem)+1 - lastSide = ElemInfo_Shared(ELEM_LASTSIDEIND ,lastElem) - - xCoordsOrigin(1) = MINVAL(BezierControlPoints3D(1,:,:,firstSide:lastSide)) - xCoordsOrigin(2) = MAXVAL(BezierControlPoints3D(1,:,:,firstSide:lastSide)) - xCoordsOrigin(3) = MINVAL(BezierControlPoints3D(2,:,:,firstSide:lastSide)) - xCoordsOrigin(4) = MAXVAL(BezierControlPoints3D(2,:,:,firstSide:lastSide)) - xCoordsOrigin(5) = MINVAL(BezierControlPoints3D(3,:,:,firstSide:lastSide)) - xCoordsOrigin(6) = MAXVAL(BezierControlPoints3D(3,:,:,firstSide:lastSide)) - - ! TriaTracking does not have curved elements, nodeCoords are sufficient - CASE(TRIATRACKING) - xCoordsOrigin(1) = MINVAL(NodeCoords_Shared(1,ElemInfo_Shared(ELEM_FIRSTNODEIND,firstElem) + 1 & - :ElemInfo_Shared(ELEM_LASTNODEIND ,lastElem))) - xCoordsOrigin(2) = MAXVAL(NodeCoords_Shared(1,ElemInfo_Shared(ELEM_FIRSTNODEIND,firstElem) + 1 & - :ElemInfo_Shared(ELEM_LASTNODEIND ,lastElem))) - xCoordsOrigin(3) = MINVAL(NodeCoords_Shared(2,ElemInfo_Shared(ELEM_FIRSTNODEIND,firstElem) + 1 & - :ElemInfo_Shared(ELEM_LASTNODEIND ,lastElem))) - xCoordsOrigin(4) = MAXVAL(NodeCoords_Shared(2,ElemInfo_Shared(ELEM_FIRSTNODEIND,firstElem) + 1 & - :ElemInfo_Shared(ELEM_LASTNODEIND ,lastElem))) - xCoordsOrigin(5) = MINVAL(NodeCoords_Shared(3,ElemInfo_Shared(ELEM_FIRSTNODEIND,firstElem) + 1 & - :ElemInfo_Shared(ELEM_LASTNODEIND ,lastElem))) - xCoordsOrigin(6) = MAXVAL(NodeCoords_Shared(3,ElemInfo_Shared(ELEM_FIRSTNODEIND,firstElem) + 1 & - :ElemInfo_Shared(ELEM_LASTNODEIND ,lastElem))) - END SELECT - - ! Keep direction to account for accuracy issues - IF (myRank.LT.HaloProc) THEN - ProcInRange = HaloBoxInProc(xCoordsOrigin,xCoordsProc,MPI_halo_eps,GEO%nPeriodicVectors,GEO%PeriodicVectors) - ELSE - ProcInRange = HaloBoxInProc(xCoordsProc,xCoordsOrigin,MPI_halo_eps,GEO%nPeriodicVectors,GEO%PeriodicVectors) - END IF + ProcInRange = HaloBoxInProc(xCoordsProc ,xCoordsOrigin,MPI_halo_eps,GEO%nPeriodicVectors,GEO%PeriodicVectors) + END IF - ! Check if proc is in range - IF (.NOT.ProcInRange) THEN - ! Proc definitely not in range - GlobalProcToExchangeProc(EXCHANGE_PROC_TYPE,HaloProc) = -2 + ! Check if proc is in range + IF (ProcInRange) THEN + ! Check if single-node + rot-periodic BCs + IF ((nLeaderGroupProcs.EQ.1).AND.PartBound%UseRotPeriodicBC) THEN + ! Assume process in range based on bounding box check. Skip exact element check only for single-node + rot-periodic BCs + GlobalProcToExchangeProc(EXCHANGE_PROC_TYPE,HaloProc) = 1 + GlobalProcToExchangeProc(EXCHANGE_PROC_RANK,HaloProc) = nExchangeProcessors + nExchangeProcessors = nExchangeProcessors + 1 CYCLE ELSE - ! Proc possible in range + ! Process possible in range GlobalProcToExchangeProc(EXCHANGE_PROC_TYPE,HaloProc) = 0 - END IF - END IF - ! Proc definitely not in range or already flagged - CASE(-2,1,2) + END IF ! (nLeaderGroupProcs.EQ.1).AND.PartBound%UseRotPeriodicBC + ELSE ! .NOT.ProcInRange + ! Proc definitely not in range + GlobalProcToExchangeProc(EXCHANGE_PROC_TYPE,HaloProc) = -2 + CYCLE + END IF ! ProcInRange + + CASE(-2,1,2) ! Proc definitely not in range or already flagged CYCLE END SELECT END IF @@ -847,6 +853,8 @@ SUBROUTINE IdentifyPartExchangeProcs ! Check rot periodic Elems and if iSide is on rot periodic BC IF(PartBound%UseRotPeriodicBC) THEN DO iPartBound = 1, nPartBound + ! skip no rot periodic BCs + IF(PartBound%TargetBoundCond(iPartBound).NE.PartBound%RotPeriodicBC) CYCLE alpha = PartBound%RotPeriodicAngle(iPartBound) * PartBound%RotPeriodicTol RotBoundsOfElemCenter(1:3) = RotateVectorAroundAxis(BoundsOfElemCenter(1:3),PartBound%RotPeriodicAxis,alpha) ! check if element is within halo_eps of rotationally displaced element @@ -970,7 +978,7 @@ SUBROUTINE IdentifyPartExchangeProcs END IF END DO IF(InInterPlaneRegion) THEN -! (2) Loop over all elements on the compute node and add the procs as halo_procs if they are within the corresponding +! (2) Loop over all elements on the compute node and add the procs as halo_procs if they are within the corresponding ! InterplaneRegion DO iElem = 1,nComputeNodeTotalElems ElemID = GetGlobalElemID(iElem) @@ -1010,7 +1018,7 @@ SUBROUTINE IdentifyPartExchangeProcs , MPI_LOGICAL & , iProc & , 1999 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , SendRequest(iProc) & , IERROR) END DO @@ -1050,15 +1058,15 @@ SUBROUTINE IdentifyPartExchangeProcs END DO ! On smooth grids, nNonSymmetricExchangeProcs should be zero. Only output if previously missing particle exchange procs are found - CALL MPI_ALLREDUCE(nNonSymmetricExchangeProcs, nNonSymmetricExchangeProcsGlob, 1, MPI_INTEGER, MPI_SUM, MPI_COMM_WORLD, IERROR) + CALL MPI_ALLREDUCE(nNonSymmetricExchangeProcs, nNonSymmetricExchangeProcsGlob, 1, MPI_INTEGER, MPI_SUM, MPI_COMM_PICLAS, IERROR) ! Check sum of nNonSymmetricExchangeProcs over all processors IF(nNonSymmetricExchangeProcsGlob.GT.0)THEN - SWRITE(UNIT_StdOut,'(X,131("~"))') + SWRITE(UNIT_StdOut,'(1X,131("~"))') SWRITE(Unit_StdOut,'(A,I0,A)') ' | Found ',nNonSymmetricExchangeProcsGlob, ' previously missing non-symmetric particle exchange procs' SWRITE(Unit_StdOut,'(A)')" | See ElemData container 'myInvisibleRank' for more information on which MPI ranks are non-symmetric" SWRITE(Unit_StdOut,'(A)')" | This information is written to "//TRIM(ProjectName)//"_MyInvisibleRank.h5 (only when CheckExchangeProcs=T)" SWRITE(Unit_StdOut,'(A)')" | This check is optional. You can disable it via CheckExchangeProcs = F" - SWRITE(UNIT_StdOut,'(X,131("~"))') + SWRITE(UNIT_StdOut,'(1X,131("~"))') CALL AddToElemData(ElementOut,'myInvisibleRank',LongIntArray=myInvisibleRank) CALL WriteMyInvisibleRankToHDF5() ! Only root aborts @@ -1097,7 +1105,7 @@ SUBROUTINE IdentifyPartExchangeProcs END DO ! -- Average number of exchange processors -CALL MPI_REDUCE(nExchangeProcessors,nExchangeProcessorsGlobal,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_WORLD,iError) +CALL MPI_REDUCE(nExchangeProcessors,nExchangeProcessorsGlobal,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,iError) LBWRITE(UNIT_stdOut,'(A,I0,A)') ' | Started particle exchange communication with average ', & nExchangeProcessorsGlobal/nProcessors_Global , & ' partners per proc' @@ -1448,7 +1456,7 @@ SUBROUTINE IdentifyPartExchangeProcs , MPI_INTEGER & , ShapeMapping(iProc)%Rank & , 2003 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , RecvRequest(iProc) & , IERROR) END DO @@ -1459,7 +1467,7 @@ SUBROUTINE IdentifyPartExchangeProcs , MPI_INTEGER & , ShapeMapping(iProc)%Rank & , 2003 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , SendRequest(iProc) & , IERROR) END DO @@ -1479,7 +1487,7 @@ SUBROUTINE IdentifyPartExchangeProcs , MPI_INTEGER & , ShapeMapping(iProc)%Rank & , 2003 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , RecvRequest(iProc) & , IERROR) END DO @@ -1489,7 +1497,7 @@ SUBROUTINE IdentifyPartExchangeProcs , MPI_INTEGER & , ShapeMapping(iProc)%Rank & , 2003 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , SendRequest(iProc) & , IERROR) END DO @@ -1539,9 +1547,11 @@ END SUBROUTINE FinalizePartExchangeProcs PPURE FUNCTION HaloBoxInProc(CartNodes,CartProc,halo_eps,nPeriodicVectors,PeriodicVectors) !=================================================================================================================================== -! Check if bounding box is on proc by comparing against the other bounding box extended by halo_eps +! Check if bounding box is on process by comparing against the other bounding box extended by halo_eps !=================================================================================================================================== ! MODULES +USE MOD_Particle_Boundary_Vars ,ONLY: PartBound,nPartBound +USE MOD_part_tools ,ONLY: RotateVectorAroundAxis ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -1557,8 +1567,11 @@ PPURE FUNCTION HaloBoxInProc(CartNodes,CartProc,halo_eps,nPeriodicVectors,Period !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES INTEGER,DIMENSION(2),PARAMETER :: DirPeriodicVector = [-1,1] -INTEGER :: iPeriodicVector,jPeriodicVector,iPeriodicDir,jPeriodicDir,kPeriodicDir +INTEGER :: iPeriodicVector,jPeriodicVector,iPeriodicDir,jPeriodicDir,kPeriodicDir,i,iPartBound REAL,DIMENSION(1:6) :: xCordsPeri +REAL,DIMENSION(1:8,1:3) :: x +REAL,DIMENSION(1:3) :: xRot +REAL :: alpha !=================================================================================================================================== HaloBoxInProc = .FALSE. @@ -1696,6 +1709,58 @@ PPURE FUNCTION HaloBoxInProc(CartNodes,CartProc,halo_eps,nPeriodicVectors,Period END SELECT +! Check rot periodic elements +IF(PartBound%UseRotPeriodicBC) THEN + + ! Define 8 corner nodes of the bounding box + x(1,1:3) = (/CartNodes(1),CartNodes(3),CartNodes(5)/) + x(2,1:3) = (/CartNodes(1),CartNodes(4),CartNodes(5)/) + x(3,1:3) = (/CartNodes(1),CartNodes(3),CartNodes(6)/) + x(4,1:3) = (/CartNodes(1),CartNodes(4),CartNodes(6)/) + x(5,1:3) = (/CartNodes(2),CartNodes(3),CartNodes(5)/) + x(6,1:3) = (/CartNodes(2),CartNodes(4),CartNodes(5)/) + x(7,1:3) = (/CartNodes(2),CartNodes(3),CartNodes(6)/) + x(8,1:3) = (/CartNodes(2),CartNodes(4),CartNodes(6)/) + + ! Loop over all particle boundaries + DO iPartBound = 1, nPartBound + + ! Skip irrelevant boundaries + IF(PartBound%TargetBoundCond(iPartBound).NE.PartBound%RotPeriodicBC) CYCLE + + ! Get rotation angle + alpha = PartBound%RotPeriodicAngle(iPartBound) * PartBound%RotPeriodicTol + + ! Initialize min/max in each spatial direction + xCordsPeri(1) = HUGE(1.0) + xCordsPeri(2) = -HUGE(1.0) + xCordsPeri(3) = HUGE(1.0) + xCordsPeri(4) = -HUGE(1.0) + xCordsPeri(5) = HUGE(1.0) + xCordsPeri(6) = -HUGE(1.0) + + ! Calculate rotated coordinates + DO i = 1, 8 + xRot(1:3) = RotateVectorAroundAxis(x(i,1:3),PartBound%RotPeriodicAxis,alpha) + xCordsPeri(1) = MIN(xCordsPeri(1), xRot(1)) + xCordsPeri(2) = MAX(xCordsPeri(2), xRot(1)) + xCordsPeri(3) = MIN(xCordsPeri(3), xRot(2)) + xCordsPeri(4) = MAX(xCordsPeri(4), xRot(2)) + xCordsPeri(5) = MIN(xCordsPeri(5), xRot(3)) + xCordsPeri(6) = MAX(xCordsPeri(6), xRot(3)) + END DO ! i = 1, 8 + + ! Check whether the bounding boxes intersect + IF ( ((xCordsPeri(1).LE.CartProc(2)+halo_eps).AND.(xCordsPeri(2).GE.CartProc(1)-halo_eps)) & + .AND.((xCordsPeri(3).LE.CartProc(4)+halo_eps).AND.(xCordsPeri(4).GE.CartProc(3)-halo_eps)) & + .AND.((xCordsPeri(5).LE.CartProc(6)+halo_eps).AND.(xCordsPeri(6).GE.CartProc(5)-halo_eps))) THEN + HaloBoxInProc = .TRUE. + RETURN + END IF + + END DO ! nPartBound +END IF ! PartBound%UseRotPeriodicBC + END FUNCTION HaloBoxInProc #endif /*USE_MPI*/ diff --git a/src/particles/particle_mpi/particle_mpi_vars.f90 b/src/particles/particle_mpi/particle_mpi_vars.f90 index 0d0603107..8c4ef23c2 100644 --- a/src/particles/particle_mpi/particle_mpi_vars.f90 +++ b/src/particles/particle_mpi/particle_mpi_vars.f90 @@ -17,7 +17,7 @@ MODULE MOD_Particle_MPI_Vars ! Contains global variables provided by the particle surfaces routines !=================================================================================================================================== ! MODULES -!USE mpi +USE MOD_Globals ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE PUBLIC @@ -35,7 +35,9 @@ MODULE MOD_Particle_MPI_Vars LOGICAL :: AbortExchangeProcs ! Terminate run if proc communication is non-symmetric TYPE tPartMPIGROUP - INTEGER :: COMM ! MPI communicator for PIC GTS region +#if USE_MPI + INTEGER :: COMM=MPI_COMM_NULL ! MPI communicator for PIC GTS region +#endif /*USE_MPI*/ INTEGER :: Request ! MPI request for asynchronous communication INTEGER :: nProcs ! number of MPI processes for particles INTEGER :: MyRank ! MyRank of PartMPIVAR%COMM @@ -44,32 +46,7 @@ MODULE MOD_Particle_MPI_Vars INTEGER,ALLOCATABLE :: CommToGroup(:) ! list containing the rank in PartMPI%COMM END TYPE -TYPE tPeriodicPtr - INTEGER , ALLOCATABLE :: BGMPeriodicBorder(:,:) ! indices of periodic border nodes -END TYPE - -#if USE_MPI -TYPE tPartMPIConnect - TYPE(tPeriodicPtr) , ALLOCATABLE :: Periodic(:) ! data for different periodic borders for process - LOGICAL :: isBGMNeighbor ! Flag: which process is neighber wrt. bckgrnd mesh - LOGICAL :: isBGMPeriodicNeighbor ! Flag: which process is neighber wrt. bckgrnd mesh - INTEGER , ALLOCATABLE :: BGMBorder(:,:) ! indices of border nodes (1=min 2=max,xyz) - INTEGER :: BGMPeriodicBorderCount ! Number(#) of overlapping areas due to periodic bc -END TYPE -#endif /*USE_MPI*/ - -TYPE tPartMPIVAR -#if USE_MPI - TYPE(tPartMPIConnect) , ALLOCATABLE :: DepoBGMConnect(:) ! MPI connect for each process -#endif /*USE_MPI*/ - TYPE(tPartMPIGROUP),ALLOCATABLE :: InitGroup(:) ! small communicator for initialization - INTEGER :: COMM ! MPI communicator for PIC GTS region - INTEGER :: nProcs ! number of MPI processes for particles - INTEGER :: MyRank ! MyRank of PartMPIVAR%COMM - LOGICAL :: MPIRoot ! Root, MPIRank=0 -END TYPE - -TYPE (tPartMPIVAR) :: PartMPI +TYPE(tPartMPIGROUP),ALLOCATABLE :: PartMPIInitGroup(:) ! small communicator for initialization REAL :: SafetyFactor ! Factor to scale the halo region with MPI REAL :: halo_eps_velo ! halo_eps_velo diff --git a/src/particles/particle_operations.f90 b/src/particles/particle_operations.f90 index e30c4cfb0..ce4a39cde 100644 --- a/src/particles/particle_operations.f90 +++ b/src/particles/particle_operations.f90 @@ -46,7 +46,7 @@ SUBROUTINE CreateParticle(SpecID,Pos,GlobElemID,Velocity,RotEnergy,VibEnergy,Ele USE MOD_Eval_xyz ,ONLY: GetPositionInRefElem USE MOD_part_tools ,ONLY: CalcRadWeightMPF USE MOD_Particle_TimeStep ,ONLY: GetParticleTimeStep -USE MOD_Part_Tools ,ONLY: InRotRefFrameCheck +USE MOD_Part_Tools ,ONLY: InRotRefFrameCheck, GetNextFreePosition !----------------------------------------------------------------------------------------------------------------------------------! IMPLICIT NONE ! INPUT / OUTPUT VARIABLES @@ -64,15 +64,7 @@ SUBROUTINE CreateParticle(SpecID,Pos,GlobElemID,Velocity,RotEnergy,VibEnergy,Ele INTEGER :: newParticleID !=================================================================================================================================== -! Do not increase the ParticleVecLength for Phantom particles! -PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + 1 -newParticleID = PDM%nextFreePosition(PDM%CurrentNextFreePosition) -IF(newParticleID.GT.PDM%ParticleVecLength) PDM%ParticleVecLength = PDM%ParticleVecLength + 1 - -IF(newParticleID.GT.PDM%MaxParticleNumber)THEN - CALL abort(__STAMP__,'CreateParticle: newParticleID.GT.PDM%MaxParticleNumber. '//& - 'Increase Part-maxParticleNumber or use more processors. newParticleID=',IntInfoOpt=newParticleID) -END IF +newParticleID = GetNextFreePosition() PartSpecies(newParticleID) = SpecID LastPartPos(1:3,newParticleID) = Pos(1:3) @@ -140,23 +132,27 @@ END SUBROUTINE CreateParticle SUBROUTINE RemoveParticle(PartID,BCID,alpha,crossedBC) !=================================================================================================================================== !> Removes a single particle "PartID" by setting the required variables. -!> If CalcPartBalance/UseAdaptive/CalcSurfFluxInfo = T: adds/substracts the particle to/from the respective counter +!> If CalcPartBalance/UseAdaptiveBC/CalcSurfFluxInfo = T: adds/substracts the particle to/from the respective counter !> !!!NOTE!!! This routine is inside particle analyze because of circular definition of modules (CalcEkinPart) !=================================================================================================================================== ! MODULES USE MOD_Globals_Vars ,ONLY: ElementaryCharge -USE MOD_Particle_Vars ,ONLY: PDM, PartSpecies, Species, PartMPF, usevMPF -USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptive, AdaptBCPartNumOut +USE MOD_Particle_Vars ,ONLY: PDM, PartSpecies, Species, PartMPF, usevMPF, PartState, PartPosRef, Pt +USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptiveBC, AdaptBCPartNumOut USE MOD_Particle_Vars ,ONLY: UseNeutralization, NeutralizationSource, NeutralizationBalance,nNeutralizationElems USE MOD_Particle_Boundary_Vars ,ONLY: PartBound USE MOD_Particle_Analyze_Vars ,ONLY: CalcPartBalance,nPartOut,PartEkinOut,CalcSurfFluxInfo USE MOD_SurfaceModel_Analyze_Vars ,ONLY: CalcBoundaryParticleOutput,BPO +USE MOD_Particle_Tracking_Vars ,ONLY: TrackingMethod #if defined(IMPA) -USE MOD_Particle_Vars ,ONLY: PartIsImplicit,DoPartInNewton +USE MOD_Particle_Vars ,ONLY: PartIsImplicit,DoPartInNewton, PEM, PartLambdaAccept #endif /*IMPA*/ +#if defined(LSERK) +USE MOD_Particle_Vars ,ONLY: Pt_temp +#endif USE MOD_Particle_Analyze_Tools ,ONLY: CalcEkinPart USE MOD_part_tools ,ONLY: GetParticleWeight -USE MOD_DSMC_Vars ,ONLY: CollInf +USE MOD_DSMC_Vars ,ONLY: CollInf, AmbipolElecVelo, ElectronicDistriPart, VibQuantsPar USE MOD_Mesh_Vars ,ONLY: BoundaryName #if USE_HDG USE MOD_Globals ,ONLY: abort @@ -179,11 +175,7 @@ SUBROUTINE RemoveParticle(PartID,BCID,alpha,crossedBC) #endif /*USE_HDG*/ !=================================================================================================================================== -PDM%ParticleInside(PartID) = .FALSE. -#ifdef IMPA -PartIsImplicit(PartID) = .FALSE. -DoPartInNewton(PartID) = .FALSE. -#endif /*IMPA*/ +! Set default values of part arrays iSpec = PartSpecies(PartID) ! Count the number of particles per species and the kinetic energy per species @@ -193,12 +185,43 @@ SUBROUTINE RemoveParticle(PartID,BCID,alpha,crossedBC) nPartOut(iSpec)=nPartOut(iSpec) + 1 PartEkinOut(iSpec)=PartEkinOut(iSpec)+CalcEkinPart(PartID) END IF - ELSE - nPartOut(iSpec)=nPartOut(iSpec) + 1 - PartEkinOut(iSpec)=PartEkinOut(iSpec)+CalcEkinPart(PartID) + ! ELSE + ! nPartOut(iSpec)=nPartOut(iSpec) + 1 + ! PartEkinOut(iSpec)=PartEkinOut(iSpec)+CalcEkinPart(PartID) END IF END IF ! CalcPartBalance +PDM%ParticleInside(PartID) = .FALSE. +PDM%IsNewPart(PartID) = .FALSE. +PDM%dtFracPush(PartID) = .FALSE. +PDM%InRotRefFrame(PartID) = .FALSE. +PartState(1:6,PartID) = 0. +IF(TrackingMethod.EQ.REFMAPPING) PartPosRef(1:3,PartID) = -888. +PartSpecies(PartID) = 0 +Pt(1:3,PartID) = 0. + +IF(ALLOCATED(AmbipolElecVelo)) THEN + SDEALLOCATE(AmbipolElecVelo(PartID)%ElecVelo) +END IF +IF(ALLOCATED(ElectronicDistriPart)) THEN + SDEALLOCATE(ElectronicDistriPart(PartID)%DistriFunc) +END IF +IF(ALLOCATED(VibQuantsPar)) THEN + SDEALLOCATE(VibQuantsPar(PartID)%Quants) +END IF + +#ifdef IMPA +PartIsImplicit(PartID) = .FALSE. +DoPartInNewton(PartID) = .FALSE. +PartLambdaAccept(PartID) = .TRUE. +PEM%PeriodicMoved(PartID) = .FALSE. +#endif /*IMPA*/ + +#if defined(LSERK) +Pt_temp(1:6,PartID) = 0. +#endif + + ! If a BCID is given (e.g. when a particle is removed at a boundary), check if it is ! - an adaptive surface flux BC or ! - the mass flow through the boundary shall be calculated or @@ -206,7 +229,7 @@ SUBROUTINE RemoveParticle(PartID,BCID,alpha,crossedBC) IF(PRESENT(BCID)) THEN ! Check if adaptive BC or surface flux info - IF(UseAdaptive.OR.CalcSurfFluxInfo) THEN + IF(UseAdaptiveBC.OR.CalcSurfFluxInfo) THEN DO iSF=1,Species(iSpec)%nSurfacefluxBCs IF(Species(iSpec)%Surfaceflux(iSF)%BC.EQ.BCID) THEN Species(iSpec)%Surfaceflux(iSF)%SampledMassflow = Species(iSpec)%Surfaceflux(iSF)%SampledMassflow & @@ -214,7 +237,7 @@ SUBROUTINE RemoveParticle(PartID,BCID,alpha,crossedBC) IF(Species(iSpec)%Surfaceflux(iSF)%AdaptiveType.EQ.4) AdaptBCPartNumOut(iSpec,iSF) = AdaptBCPartNumOut(iSpec,iSF) + 1 END IF END DO - END IF ! UseAdaptive.OR.CalcSurfFluxInfo + END IF ! UseAdaptiveBC.OR.CalcSurfFluxInfo ! Ion thruster simulations: Landmark and Liu2010 (SPT-100) if neutralization current is determined from the particle flux over the ! neutralization boundary condition instead of looking into the first row of elements along that BC @@ -321,7 +344,7 @@ SUBROUTINE RemoveAllElectrons() END DO #if USE_MPI -CALL MPI_ALLREDUCE(MPI_IN_PLACE,NbrOfElectronsRemoved,1,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,iError) +CALL MPI_ALLREDUCE(MPI_IN_PLACE,NbrOfElectronsRemoved,1,MPI_INTEGER,MPI_SUM,MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ IF(NbrOfElectronsRemoved.GT.0.AND.MPIRoot) WRITE(UNIT_StdOut,'(A,I0,A)') ' Removed a total of ',NbrOfElectronsRemoved,' electrons.' diff --git a/src/particles/particle_timestep.f90 b/src/particles/particle_timestep.f90 index cb5a09c59..6c95a5849 100644 --- a/src/particles/particle_timestep.f90 +++ b/src/particles/particle_timestep.f90 @@ -210,7 +210,7 @@ SUBROUTINE VarTimeStep_InitDistribution() IF(DoRestart) THEN ! Try to get the time step factor distribution directly from state file - CALL OpenDataFile(TRIM(RestartFile),create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(TRIM(RestartFile),create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL DatasetExists(File_ID,'ElemTimeStep',TimeStepExists) IF(TimeStepExists) THEN ! Allocate the array for the element-wise time step factor @@ -247,7 +247,7 @@ SUBROUTINE VarTimeStep_InitDistribution() 'ERROR: It is required to use a restart and macroscopic restart when adapting the time step distribution!') END IF ! Open DSMC state file - CALL OpenDataFile(MacroRestartFileName,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(MacroRestartFileName,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL GetDataProps('ElemData',nVar_HDF5,N_HDF5,nGlobalElems) @@ -404,7 +404,7 @@ END SUBROUTINE VarTimeStep_InitDistribution REAL FUNCTION GetParticleTimeStep(xPos, yPos, iElem) !=================================================================================================================================== -!> Calculates/determines the time step +!> Calculates/determines the time step !> a) at a position x/y (only in 2D/Axi) [VarTimeStep%UseLinearScaling] !> b) of the given element number (3D and VTS distribution) [VarTimeStep%UseDistribution] !=================================================================================================================================== @@ -565,4 +565,4 @@ SUBROUTINE VarTimeStep_CalcElemFacs() END SUBROUTINE VarTimeStep_CalcElemFacs -END MODULE MOD_Particle_TimeStep +END MODULE MOD_Particle_TimeStep diff --git a/src/particles/particle_tools.f90 b/src/particles/particle_tools.f90 index 94b31e45a..41b5f27db 100644 --- a/src/particles/particle_tools.f90 +++ b/src/particles/particle_tools.f90 @@ -77,7 +77,9 @@ MODULE MOD_part_tools PUBLIC :: InterpolateEmissionDistribution2D PUBLIC :: MergeCells,InRotRefFrameCheck PUBLIC :: CalcPartSymmetryPos +PUBLIC :: StoreLostPhotonProperties PUBLIC :: RotateVectorAroundAxis +PUBLIC :: IncreaseMaxParticleNumber, GetNextFreePosition, ReduceMaxParticleNumber !=================================================================================================================================== CONTAINS @@ -214,12 +216,17 @@ SUBROUTINE UpdateNextFreePosition(WithOutMPIParts) IF (CollInf%ProhibitDoubleColl) CollInf%OldCollPartner(i) = 0 counter = counter + 1 PDM%nextFreePosition(counter) = i +#ifdef CODE_ANALYZE + IF(PDM%ParticleInside(i)) CALL ABORT(& + __STAMP__& + ,'Particle Inside is true but outside of PDM%ParticleVecLength',IntInfoOpt=i) +#endif END DO ! Set nextFreePosition for occupied slots to zero PDM%nextFreePosition(counter+1:PDM%maxParticleNumber) = 0 ! If maxParticleNumber are inside, counter is greater than maxParticleNumber -IF (counter+1.GT.PDM%MaxParticleNumber) PDM%nextFreePosition(PDM%MaxParticleNumber) = 0 +! IF (counter+1.GT.PDM%MaxParticleNumber) PDM%nextFreePosition(PDM%MaxParticleNumber) = 0 #if USE_LOADBALANCE CALL LBPauseTime(LB_UNFP,tLBStart) @@ -228,6 +235,105 @@ SUBROUTINE UpdateNextFreePosition(WithOutMPIParts) END SUBROUTINE UpdateNextFreePosition +SUBROUTINE StoreLostPhotonProperties(ElemID,CallingFileName,LineNbrOfCall,ErrorCode) +!----------------------------------------------------------------------------------------------------------------------------------! +! Store information of a lost photons during tracking +!----------------------------------------------------------------------------------------------------------------------------------! +! MODULES ! +USE MOD_Globals ,ONLY: abort,myrank +USE MOD_Particle_Tracking_Vars ,ONLY: PartStateLost,PartLostDataSize,PartStateLostVecLength +USE MOD_TimeDisc_Vars ,ONLY: time +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +USE MOD_Particle_Tracking_Vars ,ONLY: NbrOfLostParticles,DisplayLostParticles +!----------------------------------------------------------------------------------------------------------------------------------! +! insert modules here +!----------------------------------------------------------------------------------------------------------------------------------! +IMPLICIT NONE +! INPUT / OUTPUT VARIABLES +CHARACTER(LEN=*),INTENT(IN) :: CallingFileName ! Name of calling file +INTEGER,INTENT(IN) :: LineNbrOfCall ! Line number from which this function was called from CallingFileName +INTEGER,INTENT(IN) :: ElemID ! Global element index +INTEGER,INTENT(IN) :: ErrorCode ! Code for identifying the type of error that was encountered. +! ! 999: lost during tracking +! ! 9999: lost during tracking but reached MaxIterPhoton(1) (bilinear tracking) +! ! 99999: lost during tracking but reached MaxIterPhoton(2) (TriaTracking) +INTEGER :: dims(2) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +! Temporary arrays +REAL, ALLOCATABLE :: PartStateLost_tmp(:,:) ! (1:11,1:NParts) 1st index: x,y,z,vx,vy,vz,SpecID,MPF,time,ElemID,iPart +! ! 2nd index: 1 to number of lost particles +INTEGER :: ALLOCSTAT +CHARACTER(LEN=60) :: hilf +!=================================================================================================================================== + +! Increment counter for lost particle per process +NbrOfLostParticles=NbrOfLostParticles+1 + +! Output in terminal if activated +IF(DisplayLostParticles)THEN + WRITE(UNIT=hilf,FMT='(I0)') LineNbrOfCall + IPWRITE(*,*) 'Error in photon tracking in '//TRIM(CallingFileName)//' in line '//TRIM(hilf)//'! Photon lost. Element:', ElemID + IPWRITE(*,*) 'LastPos: ', PhotonProps%PhotonLastPos(1:3) + IPWRITE(*,*) 'Pos: ', PhotonProps%PhotonPos(1:3) + IPWRITE(*,*) 'Direction:', PhotonProps%PhotonDirection(1:3) + IPWRITE(*,*) 'Photon deleted!' +END IF ! DisplayLostParticles + +! Check if size of the array must be increased +dims = SHAPE(PartStateLost) + +ASSOCIATE( iMax => PartStateLostVecLength , & + LastPhotPos => PhotonProps%PhotonLastPos(1:3) , & + PhotPos => PhotonProps%PhotonPos(1:3) , & + Dir => PhotonProps%PhotonDirection(1:3) ) + ! Increase maximum number of boundary-impact particles + iMax = iMax + 1 + + ! Check if array maximum is reached. + ! If this happens, re-allocate the arrays and increase their size (every time this barrier is reached, double the size) + IF(iMax.GT.dims(2))THEN + + ! --- PartStateLost --- + ALLOCATE(PartStateLost_tmp(1:PartLostDataSize,1:dims(2)), STAT=ALLOCSTAT) + IF (ALLOCSTAT.NE.0) CALL abort(__STAMP__,'ERROR in particle_boundary_tools.f90: Cannot allocate PartStateLost_tmp array!') + ! Save old data + PartStateLost_tmp(1:PartLostDataSize,1:dims(2)) = PartStateLost(1:PartLostDataSize,1:dims(2)) + + ! Re-allocate PartStateLost to twice the size + DEALLOCATE(PartStateLost) + ALLOCATE(PartStateLost(1:PartLostDataSize,1:2*dims(2)), STAT=ALLOCSTAT) + IF (ALLOCSTAT.NE.0) CALL abort(__STAMP__,'ERROR in particle_boundary_tools.f90: Cannot allocate PartStateLost array!') + PartStateLost(1:PartLostDataSize, 1: dims(2)) = PartStateLost_tmp(1:PartLostDataSize,1:dims(2)) + PartStateLost(1:PartLostDataSize,dims(2)+1:2*dims(2)) = 0. + + END IF + + ! 1-3: Particle position (current position) + PartStateLost(1:3,iMax) = PhotPos(1:3) + ! 4-6: Particle velocity + PartStateLost(4:6 ,iMax) = Dir(1:3) + ! 7: SpeciesID + PartStateLost(7 ,iMax) = REAL(ErrorCode) + ! 8: Macro particle factor + PartStateLost(8 ,iMax) = 0.0 + ! 9: time of loss + PartStateLost(9 ,iMax) = time + ! 10: Global element ID + PartStateLost(10 ,iMax) = REAL(ElemID) + ! 11: Particle ID + PartStateLost(11 ,iMax) = REAL(0) + ! 12-14: Particle position (starting point or last valid position) + PartStateLost(12:14,iMax) = LastPhotPos(1:3) + ! 15: myrank + PartStateLost(15,iMax) = myrank + ! 16: missing type, i.e., 0: lost, 1: missing & found once, >1: missing & multiply found + PartStateLost(16,iMax) = 0 +END ASSOCIATE + +END SUBROUTINE StoreLostPhotonProperties + + SUBROUTINE StoreLostParticleProperties(iPart,ElemID,UsePartState_opt,PartMissingType_opt) !----------------------------------------------------------------------------------------------------------------------------------! ! Store information of a lost particle (during restart and during the simulation) @@ -1038,7 +1144,7 @@ END FUNCTION CalcEElec_particle SUBROUTINE MergeCells() !=================================================================================================================================== -!> Routine for virtual merging of neighbouring cells. +!> Routine for virtual merging of neighbouring cells. !> Currently, the merging is only done via the number of particles within the cells. !=================================================================================================================================== ! MODULES @@ -1062,7 +1168,7 @@ SUBROUTINE MergeCells() !Nullify every value DO iElem = 1, nElems VirtMergedCells(iElem)%isMerged = .FALSE. - VirtMergedCells(iElem)%MasterCell = 0 + VirtMergedCells(iElem)%MasterCell = 0 VirtMergedCells(iElem)%MergedVolume = 0.0 IF (VirtMergedCells(iElem)%NumOfMergedCells.GT.0) THEN DEALLOCATE(VirtMergedCells(iElem)%MergedCellID) @@ -1088,7 +1194,7 @@ SUBROUTINE MergeCells() IF(VirtualCellMergeSpread.GT.1) THEN IF (VirtMergedCells(iElem)%NumOfMergedCells.GT.0) THEN MasterCellID = VirtMergedCells(LocNBElem)%MasterCell-offSetElem - IF(VirtMergedCells(MasterCellID)%NumOfMergedCells.GE.(MaxNumOfMergedCells-1)) CYCLE NBElemLoop + IF(VirtMergedCells(MasterCellID)%NumOfMergedCells.GE.(MaxNumOfMergedCells-1)) CYCLE NBElemLoop ALLOCATE(tempCellID(VirtMergedCells(MasterCellID)%NumOfMergedCells)) tempCellID = VirtMergedCells(MasterCellID)%MergedCellID DEALLOCATE(VirtMergedCells(MasterCellID)%MergedCellID) @@ -1121,9 +1227,9 @@ SUBROUTINE MergeCells() VirtMergedCells(MasterCellID)%MergedCellID(1:VirtMergedCells(MasterCellID)%NumOfMergedCells-1) = & tempCellID(1:VirtMergedCells(MasterCellID)%NumOfMergedCells-1) VirtMergedCells(MasterCellID)%MergedCellID(VirtMergedCells(MasterCellID)%NumOfMergedCells) = iElem - VirtMergedCells(MasterCellID)%MergedVolume=VirtMergedCells(MasterCellID)%MergedVolume+ElemVolume_Shared(CNElemID) + VirtMergedCells(MasterCellID)%MergedVolume=VirtMergedCells(MasterCellID)%MergedVolume+ElemVolume_Shared(CNElemID) VirtMergedCells(iElem)%MasterCell = VirtMergedCells(LocNBElem)%MasterCell - VirtMergedCells(iElem)%isMerged = .TRUE. + VirtMergedCells(iElem)%isMerged = .TRUE. DEALLOCATE(tempCellID) CYCLE ElemLoop END IF @@ -1167,7 +1273,7 @@ SUBROUTINE MergeCells() VirtMergedCells(MasterCellID)%MergedCellID(1:VirtMergedCells(MasterCellID)%NumOfMergedCells-1) = & tempCellID(1:VirtMergedCells(MasterCellID)%NumOfMergedCells-1) VirtMergedCells(MasterCellID)%MergedCellID(VirtMergedCells(MasterCellID)%NumOfMergedCells) = iElem - VirtMergedCells(MasterCellID)%MergedVolume=VirtMergedCells(MasterCellID)%MergedVolume+ElemVolume_Shared(CNElemID) + VirtMergedCells(MasterCellID)%MergedVolume=VirtMergedCells(MasterCellID)%MergedVolume+ElemVolume_Shared(CNElemID) VirtMergedCells(iElem)%MasterCell = MasterCellID + offSetElem VirtMergedCells(iElem)%isMerged = .TRUE. DEALLOCATE(tempCellID) @@ -1188,8 +1294,8 @@ SUBROUTINE MergeCells() ALLOCATE(VirtMergedCells(iElem)%MergedCellID(VirtMergedCells(iElem)%NumOfMergedCells)) VirtMergedCells(iElem)%MergedCellID(VirtMergedCells(iElem)%NumOfMergedCells) = LocNBElem VirtMergedCells(iElem)%MergedVolume = VirtMergedCells(iElem)%MergedVolume + ElemVolume_Shared(CNNbElem) - VirtMergedCells(iElem)%MasterCell = iElem + offSetElem - VirtMergedCells(LocNBElem)%MasterCell = iElem + offSetElem + VirtMergedCells(iElem)%MasterCell = iElem + offSetElem + VirtMergedCells(LocNBElem)%MasterCell = iElem + offSetElem VirtMergedCells(LocNBElem)%isMerged = .TRUE. ELSE IF(VirtMergedCells(iElem)%NumOfMergedCells.GE.(MaxNumOfMergedCells-1)) CYCLE ElemLoop @@ -1202,14 +1308,14 @@ SUBROUTINE MergeCells() tempCellID(1:VirtMergedCells(iElem)%NumOfMergedCells-1) VirtMergedCells(iElem)%MergedCellID(VirtMergedCells(iElem)%NumOfMergedCells) = LocNBElem VirtMergedCells(iElem)%MergedVolume = VirtMergedCells(iElem)%MergedVolume + ElemVolume_Shared(CNNbElem) - VirtMergedCells(LocNBElem)%MasterCell = iElem + offSetElem + VirtMergedCells(LocNBElem)%MasterCell = iElem + offSetElem VirtMergedCells(LocNBElem)%isMerged = .TRUE. DEALLOCATE(tempCellID) END IF nPartMerged = nPartMerged + PEM%pNumber(LocNBElem) IF (nPartMerged.GT.MinPartNumCellMerge) CYCLE ElemLoop END IF - END DO NBElemLoop + END DO NBElemLoop END IF END DO ElemLoop @@ -1321,6 +1427,7 @@ SUBROUTINE InitializeParticleMaxwell(iPart,iSpec,iElem,Mode,iInit) PEM%GlobalElemID(iPart) = iElem+offSetElem PEM%LastGlobalElemID(iPart) = iElem+offSetElem PDM%ParticleInside(iPart) = .TRUE. +PDM%isNewPart(iPart) = .TRUE. ! 4) Set particle time step and weights (if required) IF (UseVarTimeStep) THEN @@ -1608,4 +1715,661 @@ PPURE FUNCTION RotateVectorAroundAxis(VecIn,Axis,Angle) END FUNCTION RotateVectorAroundAxis + +FUNCTION GetNextFreePosition(Offset) +!=================================================================================================================================== +!> Returns the next free position in the particle vector, if no space is available it increases the maximum particle number +!> ATTENTION: If optional argument is used, the PDM%CurrentNextFreePosition will not be updated +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Particle_Vars ,ONLY: PDM +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER,OPTIONAL,INTENT(IN) :: Offset +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +INTEGER :: GetNextFreePosition +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: i +!=================================================================================================================================== +IF(PRESENT(Offset)) THEN + ! IF(PDM%CurrentNextFreePosition+Offset.GT.PDM%MaxParticleNumber) CALL IncreaseMaxParticleNumber(CEILING((PDM%CurrentNextFreePosition+Offset)*(1+PDM%MaxPartNumIncrease)-PDM%MaxParticleNumber)) + IF(PDM%CurrentNextFreePosition+Offset.GT.PDM%MaxParticleNumber) THEN + CALL IncreaseMaxParticleNumber() + IF(PDM%CurrentNextFreePosition.GT.PDM%MaxParticleNumber) THEN + ! This only happens if PDM%CurrentNextFreePosition+Offset is way off (which shouldn't happen) + IPWRITE(UNIT_stdOut,*) "WARNING: PDM%CurrentNextFreePosition+Offset is way off in particle_tools.f90 GetNextFreePosition(Offset), 1" + CALL IncreaseMaxParticleNumber(CEILING((PDM%CurrentNextFreePosition+Offset)*(1+PDM%MaxPartNumIncrease)-PDM%MaxParticleNumber)) + END IF + END IF + + GetNextFreePosition = PDM%nextFreePosition(PDM%CurrentNextFreePosition+Offset) + ! If next free position is equal 0, determine how much more particles are needed to get a position within the particle vector + IF(GetNextFreePosition.EQ.0) THEN + CALL IncreaseMaxParticleNumber() + GetNextFreePosition = PDM%nextFreePosition(PDM%CurrentNextFreePosition+Offset) + IF(GetNextFreePosition.EQ.0) THEN + ! This only happens if PDM%CurrentNextFreePosition+Offset is way off (which shouldn't happen) + IPWRITE(UNIT_stdOut,*) "WARNING: PDM%CurrentNextFreePosition+Offset is way off in particle_tools.f90 GetNextFreePosition(Offset), 2" + IF(PDM%nextFreePosition(1).EQ.0) THEN + i = 0 + ELSE + i = PDM%CurrentNextFreePosition+Offset + DO WHILE(PDM%nextFreePosition(i).EQ.0.AND.i.GT.0) + i = i - 1 + END DO + END IF + ! Increase the maxpartnum + margin + CALL IncreaseMaxParticleNumber(CEILING((PDM%CurrentNextFreePosition+Offset-i)*(1+PDM%MaxPartNumIncrease)+PDM%maxParticleNumber*PDM%MaxPartNumIncrease)) + GetNextFreePosition = PDM%nextFreePosition(PDM%CurrentNextFreePosition+Offset) + END IF + END IF +ELSE + PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + 1 + ! IF(PDM%CurrentNextFreePosition.GT.PDM%MaxParticleNumber) CALL IncreaseMaxParticleNumber(CEILING((PDM%CurrentNextFreePosition)*(1+PDM%MaxPartNumIncrease)-PDM%MaxParticleNumber)) + IF(PDM%CurrentNextFreePosition.GT.PDM%MaxParticleNumber) THEN + CALL IncreaseMaxParticleNumber() + IF(PDM%CurrentNextFreePosition.GT.PDM%MaxParticleNumber) THEN + ! This only happens if PDM%CurrentNextFreePosition is way off (which shouldn't happen) + IPWRITE(UNIT_stdOut,*) "WARNING: PDM%CurrentNextFreePosition is way off in particle_tools.f90 GetNextFreePosition(), 1" + CALL IncreaseMaxParticleNumber(CEILING((PDM%CurrentNextFreePosition)*(1+PDM%MaxPartNumIncrease)-PDM%MaxParticleNumber)) + END IF + END IF + + GetNextFreePosition = PDM%nextFreePosition(PDM%CurrentNextFreePosition) + ! If next free position is equal 0, determine how much more particles are needed to get a position within the particle vector + IF(GetNextFreePosition.EQ.0) THEN + CALL IncreaseMaxParticleNumber() + GetNextFreePosition = PDM%nextFreePosition(PDM%CurrentNextFreePosition) + IF(GetNextFreePosition.EQ.0) THEN + ! This only happens if PDM%CurrentNextFreePosition is way off (which shouldn't happen) + IPWRITE(UNIT_stdOut,*) "WARNING: PDM%CurrentNextFreePosition is way off in particle_tools.f90 GetNextFreePosition(), 2" + IF(PDM%nextFreePosition(1).EQ.0) THEN + i = 0 + ELSE + i = PDM%CurrentNextFreePosition + DO WHILE(PDM%nextFreePosition(i).EQ.0.AND.i.GT.0) + i = i - 1 + END DO + END IF + ! Increase the maxpartnum + margin + CALL IncreaseMaxParticleNumber(CEILING((PDM%CurrentNextFreePosition-i)*(1+PDM%MaxPartNumIncrease)+PDM%maxParticleNumber*PDM%MaxPartNumIncrease)) + GetNextFreePosition = PDM%nextFreePosition(PDM%CurrentNextFreePosition) + END IF + END IF + + IF(PDM%ParticleInside(GetNextFreePosition)) CALL ABORT(__STAMP__,'This Particle is already in use',IntInfoOpt=GetNextFreePosition) + IF(GetNextFreePosition.GT.PDM%ParticleVecLength) PDM%ParticleVecLength = GetNextFreePosition +END IF +IF(GetNextFreePosition.EQ.0) CALL ABORT(__STAMP__,'This should not happen, PDM%MaxParticleNumber reached',IntInfoOpt=PDM%MaxParticleNumber) + +END FUNCTION GetNextFreePosition + + +SUBROUTINE IncreaseMaxParticleNumber(Amount) +!=================================================================================================================================== +! Increases MaxParticleNumber and increases size of all depended arrays +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Array_Operations ,ONLY: ChangeSizeArray +USE MOD_Particle_Vars +USE MOD_DSMC_Vars +#if USE_MPI +USE MOD_Particle_MPI_Vars ,ONLY: PartShiftVector, PartTargetProc +#endif +USE MOD_PICInterpolation_Vars ,ONLY: FieldAtParticle +#if defined(IMPA) || defined(ROS) +USE MOD_LinearSolver_Vars ,ONLY: PartXK, R_PartXK +USE MOD_TimeDisc_Vars ,ONLY: nRKStages +#endif +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER,INTENT(IN),OPTIONAL :: Amount +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: NewSize, i, ii, ALLOCSTAT +TYPE (tAmbipolElecVelo), ALLOCATABLE :: AmbipolElecVelo_New(:) +TYPE (tElectronicDistriPart), ALLOCATABLE :: ElectronicDistriPart_New(:) +TYPE (tPolyatomMolVibQuant), ALLOCATABLE :: VibQuantsPar_New(:) +! REAL :: +!=================================================================================================================================== +IF(PRESENT(Amount)) THEN + IF(Amount.EQ.0) RETURN + NewSize=PDM%MaxParticleNumber+Amount + ! IPWRITE(*,*) "Increase by amount",PDM%MaxParticleNumber,NewSize + IF(NewSize.GT.PDM%maxAllowedParticleNumber)CALL ABORT(& + __STAMP__& + ,'More Particles needed than allowed in PDM%maxAllowedParticleNumber',IntInfoOpt=NewSize) +ELSE + NewSize=MAX(CEILING(PDM%MaxParticleNumber*(1+PDM%MaxPartNumIncrease)),PDM%MaxParticleNumber+1) + IF(PDM%MaxParticleNumber.GE.PDM%maxAllowedParticleNumber) CALL ABORT(& + __STAMP__& + ,'More Particles needed than allowed in PDM%maxAllowedParticleNumber',IntInfoOpt=NewSize) + NewSize=MIN(NewSize,PDM%maxAllowedParticleNumber) + ! IPWRITE(*,*) "Increase by percent",PDM%MaxParticleNumber,NewSize +END IF + +IF(ALLOCATED(PEM%GlobalElemID)) CALL ChangeSizeArray(PEM%GlobalElemID,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PEM%pNext)) CALL ChangeSizeArray(PEM%pNext,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PEM%LastGlobalElemID)) CALL ChangeSizeArray(PEM%LastGlobalElemID,PDM%maxParticleNumber,NewSize) + +IF(ALLOCATED(PDM%ParticleInside)) CALL ChangeSizeArray(PDM%ParticleInside,PDM%maxParticleNumber,NewSize,.FALSE.) +IF(ALLOCATED(PDM%IsNewPart)) CALL ChangeSizeArray(PDM%IsNewPart,PDM%maxParticleNumber,NewSize,.FALSE.) +IF(ALLOCATED(PDM%dtFracPush)) CALL ChangeSizeArray(PDM%dtFracPush,PDM%maxParticleNumber,NewSize,.FALSE.) +IF(ALLOCATED(PDM%InRotRefFrame)) CALL ChangeSizeArray(PDM%InRotRefFrame,PDM%maxParticleNumber,NewSize,.FALSE.) + +IF(ALLOCATED(PartState)) CALL ChangeSizeArray(PartState,PDM%maxParticleNumber,NewSize,0.) +IF(ALLOCATED(LastPartPos)) CALL ChangeSizeArray(LastPartPos,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartPosRef)) CALL ChangeSizeArray(PartPosRef,PDM%maxParticleNumber,NewSize,-888.) +IF(ALLOCATED(PartSpecies)) CALL ChangeSizeArray(PartSpecies,PDM%maxParticleNumber,NewSize,0) +IF(ALLOCATED(PartTimeStep)) CALL ChangeSizeArray(PartTimeStep,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartMPF)) CALL ChangeSizeArray(PartMPF,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartVeloRotRef)) CALL ChangeSizeArray(PartVeloRotRef,PDM%maxParticleNumber,NewSize,0.) +IF(ALLOCATED(PartStateIntEn)) CALL ChangeSizeArray(PartStateIntEn,PDM%maxParticleNumber,NewSize) + +IF(ALLOCATED(Pt_temp)) CALL ChangeSizeArray(Pt_temp,PDM%maxParticleNumber,NewSize,0.) +IF(ALLOCATED(Pt)) CALL ChangeSizeArray(Pt,PDM%maxParticleNumber,NewSize,0.) +IF(ALLOCATED(FieldAtParticle)) CALL ChangeSizeArray(FieldAtParticle,PDM%maxParticleNumber,NewSize) + +IF(ALLOCATED(InterPlanePartIndx)) CALL ChangeSizeArray(InterPlanePartIndx,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(BGGas%PairingPartner)) CALL ChangeSizeArray(BGGas%PairingPartner,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(CollInf%OldCollPartner)) CALL ChangeSizeArray(CollInf%OldCollPartner,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(ElecRelaxPart)) CALL ChangeSizeArray(ElecRelaxPart,PDM%maxParticleNumber,NewSize,.TRUE.) + +#if (PP_TimeDiscMethod==508) || (PP_TimeDiscMethod==509) +IF(ALLOCATED(velocityAtTime)) CALL ChangeSizeArray(velocityAtTime,PDM%maxParticleNumber,NewSize) +#endif + +#if USE_MPI +IF(ALLOCATED(PartTargetProc)) CALL ChangeSizeArray(PartTargetProc,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartShiftVector)) CALL ChangeSizeArray(PartShiftVector,PDM%maxParticleNumber,NewSize) +#endif + +#if defined(IMPA) || defined(ROS) +IF(ALLOCATED(PartXK)) CALL ChangeSizeArray(PartXK,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(R_PartXK)) CALL ChangeSizeArray(R_PartXK,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartStage)) CALL ChangeSizeArray(PartStage,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartStateN)) CALL ChangeSizeArray(PartStateN,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartQ)) CALL ChangeSizeArray(PartQ,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PEM%NormVec)) CALL ChangeSizeArray(PEM%NormVec,PDM%maxParticleNumber,NewSize,0.) +IF(ALLOCATED(PEM%PeriodicMoved)) CALL ChangeSizeArray(PEM%PeriodicMoved,PDM%maxParticleNumber,NewSize,.FALSE.) +IF(ALLOCATED(PartDtFrac)) CALL ChangeSizeArray(PartDtFrac,PDM%maxParticleNumber,NewSize,1.) +#endif + +#ifdef IMPA +IF(ALLOCATED(F_PartX0)) CALL ChangeSizeArray(F_PartX0,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(F_PartXk)) CALL ChangeSizeArray(F_PartXk,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(Norm_F_PartX0)) CALL ChangeSizeArray(Norm_F_PartX0,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(Norm_F_PartXk)) CALL ChangeSizeArray(Norm_F_PartXk,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(Norm_F_PartXk_old)) CALL ChangeSizeArray(Norm_F_PartXk_old,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartDeltaX)) CALL ChangeSizeArray(PartDeltaX,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartLambdaAccept)) CALL ChangeSizeArray(PartLambdaAccept,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(DoPartInNewton)) CALL ChangeSizeArray(DoPartInNewton,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartIsImplicit)) CALL ChangeSizeArray(PartIsImplicit,PDM%maxParticleNumber,NewSize,.FALSE.) +#endif /* IMPA */ + +! __ __ __ __ ________ ______ ___________ ___ +! / / / /___ ____/ /___ _/ /____ /_ __/\ \/ / __ \/ ____/ ___/ / | ______________ ___ _______ +! / / / / __ \/ __ / __ `/ __/ _ \ / / \ / /_/ / __/ \__ \ / /| | / ___/ ___/ __ `/ / / / ___/ +! / /_/ / /_/ / /_/ / /_/ / /_/ __/ / / / / ____/ /___ ___/ / / ___ |/ / / / / /_/ / /_/ (__ ) +! \____/ .___/\__,_/\__,_/\__/\___/ /_/ /_/_/ /_____//____/ /_/ |_/_/ /_/ \__,_/\__, /____/ +! /_/ /____/ + +IF(ALLOCATED(AmbipolElecVelo)) THEN + ALLOCATE(AmbipolElecVelo_New(NewSize),STAT=ALLOCSTAT) + IF (ALLOCSTAT.NE.0) CALL ABORT(& +__STAMP__& +,'Cannot allocate increased Array in IncreaseMaxParticleNumber') + DO i=1,PDM%maxParticleNumber + CALL MOVE_ALLOC(AmbipolElecVelo(i)%ElecVelo,AmbipolElecVelo_New(i)%ElecVelo) + END DO + DEALLOCATE(AmbipolElecVelo) + CALL MOVE_ALLOC(AmbipolElecVelo_New,AmbipolElecVelo) +END IF + +IF(ALLOCATED(ElectronicDistriPart)) THEN + ALLOCATE(ElectronicDistriPart_New(NewSize),STAT=ALLOCSTAT) + IF (ALLOCSTAT.NE.0) CALL ABORT(& +__STAMP__& +,'Cannot allocate increased Array in IncreaseMaxParticleNumber') + DO i=1,PDM%maxParticleNumber + CALL MOVE_ALLOC(ElectronicDistriPart(i)%DistriFunc,ElectronicDistriPart_New(i)%DistriFunc) + END DO + DEALLOCATE(ElectronicDistriPart) + CALL MOVE_ALLOC(ElectronicDistriPart_New,ElectronicDistriPart) +END IF + +IF(ALLOCATED(VibQuantsPar)) THEN + ALLOCATE(VibQuantsPar_New(NewSize),STAT=ALLOCSTAT) + IF (ALLOCSTAT.NE.0) CALL ABORT(& +__STAMP__& +,'Cannot allocate increased Array in IncreaseMaxParticleNumber') + DO i=1,PDM%maxParticleNumber + CALL MOVE_ALLOC(VibQuantsPar(i)%Quants,VibQuantsPar_New(i)%Quants) + END DO + DEALLOCATE(VibQuantsPar) + CALL MOVE_ALLOC(VibQuantsPar_New,VibQuantsPar) +END IF + +IF(ALLOCATED(PDM%nextFreePosition)) THEN + CALL ChangeSizeArray(PDM%nextFreePosition,PDM%maxParticleNumber,NewSize,0) + + !Search for first entry where new poition is available + i=1 + DO WHILE(PDM%nextFreePosition(i).NE.0) + i=i+1 + END DO + i=i-1 + ! Fill the free spots with the new entrys + DO ii=1,NewSize-PDM%MaxParticleNumber + PDM%nextFreePosition(i+ii)=ii+PDM%MaxParticleNumber + END DO +END IF + +PDM%MaxParticleNumber=NewSize + +END SUBROUTINE IncreaseMaxParticleNumber + + +SUBROUTINE ReduceMaxParticleNumber() +!=================================================================================================================================== +! Reduces MaxParticleNumber and increases size of all depended arrays +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Array_Operations ,ONLY: ChangeSizeArray +USE MOD_Particle_Vars +USE MOD_DSMC_Vars +#if USE_MPI +USE MOD_Particle_MPI_Vars ,ONLY: PartShiftVector, PartTargetProc +#endif +USE MOD_PICInterpolation_Vars ,ONLY: FieldAtParticle +#if defined(IMPA) || defined(ROS) +USE MOD_LinearSolver_Vars ,ONLY: PartXK, R_PartXK +USE MOD_TimeDisc_Vars ,ONLY: nRKStages +#endif +USE MOD_MCC_Vars ,ONLY: UseMCC +USE MOD_DSMC_Vars ,ONLY: BGGas +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: NewSize, i, ii, ALLOCSTAT, nPart +TYPE (tAmbipolElecVelo), ALLOCATABLE :: AmbipolElecVelo_New(:) +TYPE (tElectronicDistriPart), ALLOCATABLE :: ElectronicDistriPart_New(:) +TYPE (tPolyatomMolVibQuant), ALLOCATABLE :: VibQuantsPar_New(:) +! REAL :: +!=================================================================================================================================== + +nPart=0 +DO i=1,PDM%ParticleVecLength + IF(PDM%ParticleInside(i)) nPart = nPart + 1 +END DO + +IF(DSMC%DoAmbipolarDiff) THEN + DO i=1,PDM%ParticleVecLength + IF(PDM%ParticleInside(i).AND.ALLOCATED(AmbipolElecVelo(i)%ElecVelo)) nPart = nPart + 1 + END DO +END IF + +IF(BGGas%NumberOfSpecies.GT.0.AND..NOT.UseMCC) nPart=nPart*2 + +! Reduce Arrays only for at least PDM%maxParticleNumber*PDM%MaxPartNumIncrease free spots +IF (nPart.GE.PDM%maxParticleNumber/(1.+PDM%MaxPartNumIncrease)**2) RETURN + +! Maintain nPart*PDM%MaxPartNumIncrease free spots +Newsize=MAX(CEILING(nPart*(1.+PDM%MaxPartNumIncrease)),1) +IF (Newsize.EQ.PDM%maxParticleNumber) RETURN + +! IPWRITE(*,*) "Decrease",PDM%maxParticleNumber,nPart,NewSize +IF(.NOT.PDM%RearrangePartIDs) THEN + ! Search for highest occupied particle index and set Newsize to this Value + i=PDM%maxParticleNumber + DO WHILE(.NOT.PDM%ParticleInside(i).OR.i.EQ.NewSize) + i=i-1 + END DO + NewSize=i +ELSE + ! Rearrange particles with IDs>NewSize to lower IDs + DO i=NewSize+1,PDM%maxParticleNumber + IF(PDM%ParticleInside(i)) THEN + PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + 1 + ii = PDM%nextFreePosition(PDM%CurrentNextFreePosition) + IF(ii.EQ.0.OR.ii.GT.NewSize) THEN + CALL UpdateNextFreePosition() + PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + 1 + ii = PDM%nextFreePosition(PDM%CurrentNextFreePosition) + IF(ii.EQ.0.OR.ii.GT.NewSize) CALL ABORT(& + __STAMP__& + ,'This should not happen') + END IF + IF(PDM%ParticleVecLength.LT.ii) PDM%ParticleVecLength = ii + CALL ChangePartID(i,ii) + END IF + END DO +END IF + + + +IF(ALLOCATED(PEM%GlobalElemID)) CALL ChangeSizeArray(PEM%GlobalElemID,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PEM%pNext)) CALL ChangeSizeArray(PEM%pNext,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PEM%LastGlobalElemID)) CALL ChangeSizeArray(PEM%LastGlobalElemID,PDM%maxParticleNumber,NewSize) + +IF(ALLOCATED(PDM%ParticleInside)) CALL ChangeSizeArray(PDM%ParticleInside,PDM%maxParticleNumber,NewSize,.FALSE.) +IF(ALLOCATED(PDM%IsNewPart)) CALL ChangeSizeArray(PDM%IsNewPart,PDM%maxParticleNumber,NewSize,.FALSE.) +IF(ALLOCATED(PDM%dtFracPush)) CALL ChangeSizeArray(PDM%dtFracPush,PDM%maxParticleNumber,NewSize,.FALSE.) +IF(ALLOCATED(PDM%InRotRefFrame)) CALL ChangeSizeArray(PDM%InRotRefFrame,PDM%maxParticleNumber,NewSize,.FALSE.) + +IF(ALLOCATED(PartState)) CALL ChangeSizeArray(PartState,PDM%maxParticleNumber,NewSize,0.) +IF(ALLOCATED(LastPartPos)) CALL ChangeSizeArray(LastPartPos,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartPosRef)) CALL ChangeSizeArray(PartPosRef,PDM%maxParticleNumber,NewSize,-888.) +IF(ALLOCATED(PartSpecies)) CALL ChangeSizeArray(PartSpecies,PDM%maxParticleNumber,NewSize,0) +IF(ALLOCATED(PartTimeStep)) CALL ChangeSizeArray(PartTimeStep,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartMPF)) CALL ChangeSizeArray(PartMPF,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartVeloRotRef)) CALL ChangeSizeArray(PartVeloRotRef,PDM%maxParticleNumber,NewSize,0.) +IF(ALLOCATED(PartStateIntEn)) CALL ChangeSizeArray(PartStateIntEn,PDM%maxParticleNumber,NewSize) + +IF(ALLOCATED(Pt_temp)) CALL ChangeSizeArray(Pt_temp,PDM%maxParticleNumber,NewSize,0.) +IF(ALLOCATED(Pt)) CALL ChangeSizeArray(Pt,PDM%maxParticleNumber,NewSize,0.) +IF(ALLOCATED(FieldAtParticle)) CALL ChangeSizeArray(FieldAtParticle,PDM%maxParticleNumber,NewSize) + +IF(ALLOCATED(InterPlanePartIndx)) CALL ChangeSizeArray(InterPlanePartIndx,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(BGGas%PairingPartner)) CALL ChangeSizeArray(BGGas%PairingPartner,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(CollInf%OldCollPartner)) CALL ChangeSizeArray(CollInf%OldCollPartner,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(ElecRelaxPart)) CALL ChangeSizeArray(ElecRelaxPart,PDM%maxParticleNumber,NewSize,.TRUE.) + +#if (PP_TimeDiscMethod==508) || (PP_TimeDiscMethod==509) +IF(ALLOCATED(velocityAtTime)) CALL ChangeSizeArray(velocityAtTime,PDM%maxParticleNumber,NewSize) +#endif + +#if USE_MPI +IF(ALLOCATED(PartTargetProc)) CALL ChangeSizeArray(PartTargetProc,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartShiftVector)) CALL ChangeSizeArray(PartShiftVector,PDM%maxParticleNumber,NewSize) +#endif + +#if defined(IMPA) || defined(ROS) +IF(ALLOCATED(PartXK)) CALL ChangeSizeArray(PartXK,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(R_PartXK)) CALL ChangeSizeArray(R_PartXK,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartStage)) CALL ChangeSizeArray(PartStage,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartStateN)) CALL ChangeSizeArray(PartStateN,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartQ)) CALL ChangeSizeArray(PartQ,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PEM%NormVec)) CALL ChangeSizeArray(PEM%NormVec,PDM%maxParticleNumber,NewSize,0.) +IF(ALLOCATED(PEM%PeriodicMoved)) CALL ChangeSizeArray(PEM%PeriodicMoved,PDM%maxParticleNumber,NewSize,.FALSE.) +IF(ALLOCATED(PartDtFrac)) CALL ChangeSizeArray(PartDtFrac,PDM%maxParticleNumber,NewSize,1.) +#endif + +#ifdef IMPA +IF(ALLOCATED(F_PartX0)) CALL ChangeSizeArray(F_PartX0,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(F_PartXk)) CALL ChangeSizeArray(F_PartXk,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(Norm_F_PartX0)) CALL ChangeSizeArray(Norm_F_PartX0,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(Norm_F_PartXk)) CALL ChangeSizeArray(Norm_F_PartXk,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(Norm_F_PartXk_old)) CALL ChangeSizeArray(Norm_F_PartXk_old,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartDeltaX)) CALL ChangeSizeArray(PartDeltaX,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartLambdaAccept)) CALL ChangeSizeArray(PartLambdaAccept,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(DoPartInNewton)) CALL ChangeSizeArray(DoPartInNewton,PDM%maxParticleNumber,NewSize) +IF(ALLOCATED(PartIsImplicit)) CALL ChangeSizeArray(PartIsImplicit,PDM%maxParticleNumber,NewSize,.FALSE.) +#endif /* IMPA */ + +! __ __ __ __ ________ ______ ___________ ___ +! / / / /___ ____/ /___ _/ /____ /_ __/\ \/ / __ \/ ____/ ___/ / | ______________ ___ _______ +! / / / / __ \/ __ / __ `/ __/ _ \ / / \ / /_/ / __/ \__ \ / /| | / ___/ ___/ __ `/ / / / ___/ +! / /_/ / /_/ / /_/ / /_/ / /_/ __/ / / / / ____/ /___ ___/ / / ___ |/ / / / / /_/ / /_/ (__ ) +! \____/ .___/\__,_/\__,_/\__/\___/ /_/ /_/_/ /_____//____/ /_/ |_/_/ /_/ \__,_/\__, /____/ +! /_/ /____/ + +IF(ALLOCATED(AmbipolElecVelo)) THEN + ALLOCATE(AmbipolElecVelo_New(NewSize),STAT=ALLOCSTAT) + IF (ALLOCSTAT.NE.0) CALL ABORT(& +__STAMP__& +,'Cannot allocate increased Array in ReduceMaxParticleNumber') + DO i=1,NewSize + CALL MOVE_ALLOC(AmbipolElecVelo(i)%ElecVelo,AmbipolElecVelo_New(i)%ElecVelo) + END DO + DO i=NewSize+1,PDM%maxParticleNumber + SDEALLOCATE(AmbipolElecVelo(i)%ElecVelo) + END DO + DEALLOCATE(AmbipolElecVelo) + CALL MOVE_ALLOC(AmbipolElecVelo_New,AmbipolElecVelo) +END IF + +IF(ALLOCATED(ElectronicDistriPart)) THEN + ALLOCATE(ElectronicDistriPart_New(NewSize),STAT=ALLOCSTAT) + IF (ALLOCSTAT.NE.0) CALL ABORT(& +__STAMP__& +,'Cannot allocate increased Array in ReduceMaxParticleNumber') + DO i=1,NewSize + CALL MOVE_ALLOC(ElectronicDistriPart(i)%DistriFunc,ElectronicDistriPart_New(i)%DistriFunc) + END DO + DO i=NewSize+1,PDM%maxParticleNumber + SDEALLOCATE(ElectronicDistriPart(i)%DistriFunc) + END DO + DEALLOCATE(ElectronicDistriPart) + CALL MOVE_ALLOC(ElectronicDistriPart_New,ElectronicDistriPart) +END IF + +IF(ALLOCATED(VibQuantsPar)) THEN + ALLOCATE(VibQuantsPar_New(NewSize),STAT=ALLOCSTAT) + IF (ALLOCSTAT.NE.0) CALL ABORT(& +__STAMP__& +,'Cannot allocate increased Array in ReduceMaxParticleNumber') + DO i=1,NewSize + CALL MOVE_ALLOC(VibQuantsPar(i)%Quants,VibQuantsPar_New(i)%Quants) + END DO + DO i=NewSize+1,PDM%maxParticleNumber + SDEALLOCATE(VibQuantsPar(i)%Quants) + END DO + DEALLOCATE(VibQuantsPar) + CALL MOVE_ALLOC(VibQuantsPar_New,VibQuantsPar) +END IF + +IF(ALLOCATED(PDM%nextFreePosition)) THEN + CALL ChangeSizeArray(PDM%nextFreePosition,PDM%maxParticleNumber,NewSize,0) + + !Set all NextFreePositions to zero which points to a partID>NewSize + DO i=1,NewSize + IF(PDM%nextFreePosition(i).GT.NewSize) PDM%nextFreePosition(i)=0 + END DO +END IF + +IF(PDM%ParticleVecLength.GT.NewSize) PDM%ParticleVecLength = NewSize +PDM%MaxParticleNumber=NewSize + +CALL UpdateNextFreePosition() + +END SUBROUTINE ReduceMaxParticleNumber + + +SUBROUTINE ChangePartID(OldID,NewID) +!=================================================================================================================================== +! Change PartID from OldID to NewID +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Particle_Vars +USE MOD_DSMC_Vars +#if USE_MPI +USE MOD_Particle_MPI_Vars ,ONLY: PartShiftVector, PartTargetProc +#endif +USE MOD_PICInterpolation_Vars ,ONLY: FieldAtParticle +#if defined(IMPA) || defined(ROS) +USE MOD_LinearSolver_Vars ,ONLY: PartXK, R_PartXK +#endif +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER,INTENT(IN) :: OldID +INTEGER,INTENT(IN) :: NewID +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: i,TempPartID +!=================================================================================================================================== + +IF(ALLOCATED(PEM%GlobalElemID)) PEM%GlobalElemID(NewID)=PEM%GlobalElemID(OldID) +IF(ALLOCATED(PEM%pNext)) THEN + PEM%pNext(NewID)=PEM%pNext(OldID) + ! Update pNext onto this particle + TempPartID = PEM%pStart(PEM%LocalElemID(OldID)) + IF (TempPartID.EQ.OldID) THEN + PEM%pStart(PEM%LocalElemID(OldID)) = NewID + ELSE + DO i=1,PEM%pNumber(PEM%LocalElemID(OldID)) + IF(PEM%pNext(TempPartID).EQ.OldID) THEN + PEM%pNext(TempPartID) = NewID + EXIT + END IF + TempPartID = PEM%pNext(TempPartID) + END DO + END IF +END IF +IF(ALLOCATED(PEM%LastGlobalElemID)) PEM%LastGlobalElemID(NewID)=PEM%LastGlobalElemID(OldID) + +IF(ALLOCATED(PDM%ParticleInside)) THEN + PDM%ParticleInside(NewID)=PDM%ParticleInside(OldID) + PDM%ParticleInside(OldID)=.FALSE. +END IF +IF(ALLOCATED(PDM%IsNewPart)) THEN + PDM%IsNewPart(NewID)=PDM%IsNewPart(OldID) + PDM%IsNewPart(OldID)=.FALSE. +END IF +IF(ALLOCATED(PDM%dtFracPush)) THEN + PDM%dtFracPush(NewID)=PDM%dtFracPush(OldID) + PDM%dtFracPush(OldID)=.FALSE. +END IF +IF(ALLOCATED(PDM%InRotRefFrame)) THEN + PDM%InRotRefFrame(NewID)=PDM%InRotRefFrame(OldID) + PDM%InRotRefFrame(OldID)=.FALSE. +END IF + +IF(ALLOCATED(PartState)) THEN + PartState(:,NewID)=PartState(:,OldID) + PartState(:,OldID) = 0.0 +END IF +IF(ALLOCATED(LastPartPos)) LastPartPos(:,NewID)=LastPartPos(:,OldID) +IF(ALLOCATED(PartPosRef)) THEN + PartPosRef(:,NewID)=PartPosRef(:,OldID) + PartPosRef(:,OldID) = -888. +END IF +IF(ALLOCATED(PartSpecies)) THEN + PartSpecies(NewID)=PartSpecies(OldID) + PartSpecies(OldID) = 0 +END IF +IF(ALLOCATED(PartTimeStep)) PartTimeStep(NewID)=PartTimeStep(OldID) +IF(ALLOCATED(PartMPF)) PartMPF(NewID)=PartMPF(OldID) +IF(ALLOCATED(PartVeloRotRef)) THEN + PartVeloRotRef(:,NewID)=PartVeloRotRef(:,OldID) + PartVeloRotRef(:,OldID) = 0.0 +END IF +IF(ALLOCATED(PartStateIntEn)) PartStateIntEn(:,NewID)=PartStateIntEn(:,OldID) + +IF(ALLOCATED(Pt_temp)) THEN + Pt_temp(:,NewID)=Pt_temp(:,OldID) + Pt_temp(:,OldID) = 0.0 +END IF +IF(ALLOCATED(Pt)) THEN + Pt(:,NewID)=Pt(:,OldID) + Pt(:,OldID) = 0 +END IF +IF(ALLOCATED(FieldAtParticle)) FieldAtParticle(:,NewID)=FieldAtParticle(:,OldID) + +IF(ALLOCATED(InterPlanePartIndx)) InterPlanePartIndx(NewID)=InterPlanePartIndx(OldID) +IF(ALLOCATED(BGGas%PairingPartner)) BGGas%PairingPartner(NewID)=BGGas%PairingPartner(OldID) +IF(ALLOCATED(CollInf%OldCollPartner)) THEN + CollInf%OldCollPartner(NewID)=CollInf%OldCollPartner(OldID) + IF(CollInf%OldCollPartner(NewID).GT.0.AND.CollInf%OldCollPartner(NewID).LE.PDM%maxParticleNumber) THEN + IF(CollInf%OldCollPartner(CollInf%OldCollPartner(NewID)).EQ.OldID) CollInf%OldCollPartner(CollInf%OldCollPartner(NewID))=NewID + END IF +END IF +IF(ALLOCATED(ElecRelaxPart)) ElecRelaxPart(NewID)=ElecRelaxPart(OldID) + +#if (PP_TimeDiscMethod==508) || (PP_TimeDiscMethod==509) +IF(ALLOCATED(velocityAtTime)) velocityAtTime(:,NewID)=velocityAtTime(:,OldID) +#endif + +#if USE_MPI +IF(ALLOCATED(PartTargetProc)) PartTargetProc(NewID)=PartTargetProc(OldID) +IF(ALLOCATED(PartShiftVector)) PartShiftVector(:,NewID)=PartShiftVector(:,OldID) +#endif + +#if defined(IMPA) || defined(ROS) +IF(ALLOCATED(PartXK)) PartXK(:,NewID)=PartXK(:,OldID) +IF(ALLOCATED(R_PartXK)) R_PartXK(:,NewID)=R_PartXK(:,OldID) +IF(ALLOCATED(PartStage)) PartStage(:,:,NewID)=PartStage(:,:,OldID) +IF(ALLOCATED(PartStateN)) PartStateN(:,NewID)=PartStateN(:,OldID) +IF(ALLOCATED(PartQ)) PartQ(:,NewID)=PartQ(:,OldID) +IF(ALLOCATED(PEM%NormVec)) THEN + PEM%NormVec(:,NewID)=PEM%NormVec(:,OldID) + PEM%NormVec(:,OldID) = 0. +END IF +IF(ALLOCATED(PEM%PeriodicMoved)) THEN + PEM%PeriodicMoved(NewID)=PEM%PeriodicMoved(OldID) + PEM%PeriodicMoved(OldID) = .FALSE. +END IF +IF(ALLOCATED(PartDtFrac)) THEN + PartDtFrac(NewID)=PartDtFrac(OldID) + PartDtFrac(OldID) = 1. +END IF +#endif + +#ifdef IMPA +IF(ALLOCATED(F_PartX0)) F_PartX0(:,NewID)=F_PartX0(:,OldID) +IF(ALLOCATED(F_PartXk)) F_PartXk(:,NewID)=F_PartXk(:,OldID) +IF(ALLOCATED(Norm_F_PartX0)) Norm_F_PartX0(NewID)=Norm_F_PartX0(OldID) +IF(ALLOCATED(Norm_F_PartXk)) Norm_F_PartXk(NewID)=Norm_F_PartXk(OldID) +IF(ALLOCATED(Norm_F_PartXk_old)) Norm_F_PartXk_old(NewID)=Norm_F_PartXk_old(OldID) +IF(ALLOCATED(PartDeltaX)) PartDeltaX(:,NewID)=PartDeltaX(:,OldID) +IF(ALLOCATED(PartLambdaAccept)) PartLambdaAccept(NewID)=PartLambdaAccept(OldID) +IF(ALLOCATED(DoPartInNewton)) DoPartInNewton(NewID)=DoPartInNewton(OldID) +IF(ALLOCATED(PartIsImplicit)) PartIsImplicit(NewID)=PartIsImplicit(OldID) +#endif /* IMPA */ + + +! __ __ __ __ ________ ______ ___________ ___ +! / / / /___ ____/ /___ _/ /____ /_ __/\ \/ / __ \/ ____/ ___/ / | ______________ ___ _______ +! / / / / __ \/ __ / __ `/ __/ _ \ / / \ / /_/ / __/ \__ \ / /| | / ___/ ___/ __ `/ / / / ___/ +! / /_/ / /_/ / /_/ / /_/ / /_/ __/ / / / / ____/ /___ ___/ / / ___ |/ / / / / /_/ / /_/ (__ ) +! \____/ .___/\__,_/\__,_/\__/\___/ /_/ /_/_/ /_____//____/ /_/ |_/_/ /_/ \__,_/\__, /____/ +! /_/ /____/ + +IF(ALLOCATED(AmbipolElecVelo)) THEN + IF(ALLOCATED(AmbipolElecVelo(OldID)%ElecVelo)) THEN + IF(ALLOCATED(AmbipolElecVelo(NewID)%ElecVelo)) DEALLOCATE(AmbipolElecVelo(NewID)%ElecVelo) + CALL MOVE_ALLOC(AmbipolElecVelo(OldID)%ElecVelo,AmbipolElecVelo(NewID)%ElecVelo) + ELSE + IF(ALLOCATED(AmbipolElecVelo(NewID)%ElecVelo)) DEALLOCATE(AmbipolElecVelo(NewID)%ElecVelo) + END IF +END IF + +IF(ALLOCATED(ElectronicDistriPart)) THEN + IF(ALLOCATED(ElectronicDistriPart(OldID)%DistriFunc)) THEN + IF(ALLOCATED(ElectronicDistriPart(NewID)%DistriFunc)) DEALLOCATE(ElectronicDistriPart(NewID)%DistriFunc) + CALL MOVE_ALLOC(ElectronicDistriPart(OldID)%DistriFunc,ElectronicDistriPart(NewID)%DistriFunc) + ELSE + IF(ALLOCATED(ElectronicDistriPart(NewID)%DistriFunc)) DEALLOCATE(ElectronicDistriPart(NewID)%DistriFunc) + END IF +END IF + +IF(ALLOCATED(VibQuantsPar)) THEN + IF(ALLOCATED(VibQuantsPar(OldID)%Quants)) THEN + IF(ALLOCATED(VibQuantsPar(NewID)%Quants)) DEALLOCATE(VibQuantsPar(NewID)%Quants) + CALL MOVE_ALLOC(VibQuantsPar(OldID)%Quants,VibQuantsPar(NewID)%Quants) + ELSE + IF(ALLOCATED(VibQuantsPar(NewID)%Quants)) DEALLOCATE(VibQuantsPar(NewID)%Quants) + END IF +END IF + +END SUBROUTINE ChangePartID + + + END MODULE MOD_part_tools diff --git a/src/particles/particle_vMPF.f90 b/src/particles/particle_vMPF.f90 index e948dbf3d..500ededf3 100644 --- a/src/particles/particle_vMPF.f90 +++ b/src/particles/particle_vMPF.f90 @@ -40,9 +40,12 @@ MODULE MOD_vMPF !=================================================================================================================================== SUBROUTINE SplitAndMerge() ! MODULES -USE MOD_PARTICLE_Vars ,ONLY: vMPFMergeThreshold, vMPFSplitThreshold, PEM, nSpecies, PartSpecies,PDM -USE MOD_Mesh_Vars ,ONLY: nElems -USE MOD_part_tools ,ONLY: UpdateNextFreePosition +USE MOD_PARTICLE_Vars ,ONLY: vMPFMergeThreshold, vMPFSplitThreshold, PEM, nSpecies, PartSpecies,PDM +USE MOD_Mesh_Vars ,ONLY: nElems +USE MOD_part_tools ,ONLY: UpdateNextFreePosition +#if USE_LOADBALANCE +USE MOD_LoadBalance_Timers ,ONLY: LBStartTime, LBElemSplitTime +#endif /*USE_LOADBALANCE*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -52,15 +55,21 @@ SUBROUTINE SplitAndMerge() !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES INTEGER :: iElem, iLoop, iPart, nPartCell, iSpec -INTEGER, ALLOCATABLE :: iPartIndx_Node(:), nPart(:),iPartIndx_Node_Temp(:,:) +INTEGER, ALLOCATABLE :: iPartIndx_Node(:,:), nPart(:) +#if USE_LOADBALANCE +REAL :: tLBStart +#endif /*USE_LOADBALANCE*/ !=================================================================================================================================== +#if USE_LOADBALANCE +CALL LBStartTime(tLBStart) +#endif /*USE_LOADBALANCE*/ ALLOCATE(nPart(nSpecies)) DO iElem = 1, nElems nPart(:) = 0 nPartCell = PEM%pNumber(iElem) - ALLOCATE(iPartIndx_Node_Temp(nSpecies,nPartCell)) + ALLOCATE(iPartIndx_Node(nSpecies,nPartCell)) DO iSpec = 1, nSpecies - iPartIndx_Node_Temp(iSpec,1:nPartCell) = 0 + iPartIndx_Node(iSpec,1:nPartCell) = 0 END DO iPart = PEM%pStart(iElem) @@ -72,29 +81,29 @@ SUBROUTINE SplitAndMerge() END IF iSpec = PartSpecies(iPart) nPart(iSpec) = nPart(iSpec) + 1 - iPartIndx_Node_Temp(iSpec,nPart(iSpec)) = iPart + iPartIndx_Node(iSpec,nPart(iSpec)) = iPart iPart = PEM%pNext(iPart) END DO DO iSpec = 1, nSpecies - IF((vMPFMergeThreshold(iSpec).EQ.0).AND.(vMPFSplitThreshold(iSpec).EQ.0)) CYCLE ! Skip default values - IF(nPart(iSpec).EQ.0) CYCLE ! Skip when no particles are present + ! Skip default values + IF((vMPFMergeThreshold(iSpec).EQ.0).AND.(vMPFSplitThreshold(iSpec).EQ.0)) CYCLE + ! Skip when no particles are present + IF(nPart(iSpec).EQ.0) CYCLE - ! 2.) build partindx list for species - ALLOCATE(iPartIndx_Node(nPart(iSpec))) - iPartIndx_Node(1:nPart(iSpec)) = iPartIndx_Node_Temp(iSpec,1:nPart(iSpec)) - - ! 3.) Call split or merge routine + ! 2.) Call split or merge routine IF(nPart(iSpec).GT.vMPFMergeThreshold(iSpec).AND.(vMPFMergeThreshold(iSpec).NE.0)) THEN ! Merge - CALL MergeParticles(iPartIndx_Node, nPart(iSpec), vMPFMergeThreshold(iSpec),iElem) + CALL MergeParticles(iPartIndx_Node(iSpec,1:nPart(iSpec)), nPart(iSpec), vMPFMergeThreshold(iSpec),iElem) ELSE IF(nPart(iSpec).LT.vMPFSplitThreshold(iSpec)) THEN ! Split - CALL SplitParticles(iPartIndx_Node, nPart(iSpec), vMPFSplitThreshold(iSpec)) + CALL SplitParticles(iPartIndx_Node(iSpec,1:nPart(iSpec)), nPart(iSpec), vMPFSplitThreshold(iSpec)) END IF - DEALLOCATE(iPartIndx_Node) END DO - DEALLOCATE(iPartIndx_Node_Temp) + DEALLOCATE(iPartIndx_Node) +#if USE_LOADBALANCE + CALL LBElemSplitTime(iElem,tLBStart) +#endif /*USE_LOADBALANCE*/ END DO CALL UpdateNextFreePosition() DEALLOCATE(nPart) @@ -265,7 +274,7 @@ SUBROUTINE MergeParticles(iPartIndx_Node_in, nPart, nPartNew, iElem) END IF END IF DOF_rot = SpecDSMC(iSpec)%Xi_Rot - T_rot = 2.*E_rot/(DOF_rot*totalWeight*BoltzmannConst) + T_rot = 2.*E_rot/(DOF_rot*totalWeight*BoltzmannConst) END IF IF(DSMC%ElectronicModel.GT.0.AND.SpecDSMC(iSpec)%InterID.NE.4) THEN T_elec = CalcTelec(E_elec/totalWeight, iSpec) @@ -323,7 +332,7 @@ SUBROUTINE MergeParticles(iPartIndx_Node_in, nPart, nPartNew, iElem) IF(DSMC%ElectronicModel.GT.0.AND.SpecDSMC(iSpec)%InterID.NE.4) THEN Energy_Sum = E_elec IF (E_elec.GT.0.0) THEN - IF (E_elec_new.EQ.0.0) THEN + IF (E_elec_new.EQ.0.0) THEN ! E_elec_new = 0.0 DO iLoop = 1, nPartNew ! temporal continuous energy distribution iPart = iPartIndx_Node(iLoop) @@ -333,7 +342,7 @@ SUBROUTINE MergeParticles(iPartIndx_Node_in, nPart, nPartNew, iElem) partWeight = GetParticleWeight(iPart) E_elec_new = E_elec_new + partWeight * PartStateIntEn(3,iPart) END DO - END IF + END IF alpha = E_elec/E_elec_new DO iLoop = 1, nPartNew ! alpha = E_elec/E_elec_new @@ -371,7 +380,7 @@ SUBROUTINE MergeParticles(iPartIndx_Node_in, nPart, nPartNew, iElem) Energy_Sum = Energy_Sum + E_vib IF (E_vib.GT.0.0) THEN IF (E_vib_new.EQ.0.0) THEN - IF(SpecDSMC(iSpec)%PolyatomicMol) THEN + IF(SpecDSMC(iSpec)%PolyatomicMol) THEN DO iLoop = 1, nPartNew ! temporal continuous energy distribution iPart = iPartIndx_Node(iLoop) PartStateIntEn(1,iPart) = 0.0 @@ -402,7 +411,7 @@ SUBROUTINE MergeParticles(iPartIndx_Node_in, nPart, nPartNew, iElem) END DO END DO END IF - END IF + END IF alpha = E_vib/E_vib_new DO iLoop = 1, nPartNew iPart = iPartIndx_Node(iLoop) @@ -445,7 +454,7 @@ SUBROUTINE MergeParticles(iPartIndx_Node_in, nPart, nPartNew, iElem) Energy_Sum = 0.0 ! 6.3) ensuring rotational excitation - alpha = E_rot/E_rot_new + alpha = E_rot/E_rot_new DO iLoop = 1, nPartNew iPart = iPartIndx_Node(iLoop) partWeight = GetParticleWeight(iPart) @@ -457,7 +466,10 @@ SUBROUTINE MergeParticles(iPartIndx_Node_in, nPart, nPartNew, iElem) ! 6.4) new translation energy ! Sanity check: catch problem when bulk of particles consists solely of clones (all have the same velocity vector) alpha = 0.! Initialize -IF((E_trans.GT.0.).AND.(E_trans_new.GT.0.)) alpha = MERGE(SQRT(E_trans/E_trans_new), 0., ISFINITE(SQRT(E_trans/E_trans_new))) +IF (E_trans.GT.0. .AND. E_trans_new.GT.0. ) THEN + IF (ISFINITE(SQRT(E_trans/E_trans_new))) THEN; alpha = SQRT(E_trans/E_trans_new) + ELSE ; alpha = 0.; END IF +END IF #ifdef CODE_ANALYZE Energy_new = CellEvib_vMPF(iSpec, iElem) + CellEelec_vMPF(iSpec, iElem) #endif /* CODE_ANALYZE */ @@ -558,6 +570,7 @@ SUBROUTINE SplitParticles(iPartIndx_Node, nPartIn, nPartNew) USE MOD_Particle_Vars ,ONLY: UseVarTimeStep, PartTimeStep USE MOD_DSMC_Vars ,ONLY: PartStateIntEn, CollisMode, SpecDSMC, DSMC, PolyatomMolDSMC, VibQuantsPar USE MOD_Particle_Tracking_Vars,ONLY: TrackingMethod +USE MOD_Part_Tools ,ONLY: GetNextFreePosition !#ifdef CODE_ANALYZE !USE MOD_Globals ,ONLY: unit_stdout,myrank,abort !USE MOD_Particle_Vars ,ONLY: Symmetry @@ -579,13 +592,13 @@ SUBROUTINE SplitParticles(iPartIndx_Node, nPartIn, nPartNew) iNewPart = 0 nPart = nPartIn nSplit = nPartNew - nPart -DO WHILE(iNewPart.LT.nSplit) +DO iNewPart=1,nSplit ! Get a random particle (only from the initially available) CALL RANDOM_NUMBER(iRan) iPart = INT(iRan*nPart) + 1 PartIndx = iPartIndx_Node(iPart) ! Check whether the weighting factor would drop below vMPFSplitLimit (can be below one) - ! If the resulting MPF is less than 1 you go sub-atomic where the concept of time and space become irrelevant... + ! If the resulting MPF is less than 1 you go sub-atomic where the concept of time and space become irrelevant... IF((PartMPF(PartIndx) / 2.).LT.vMPFSplitLimit) THEN ! Skip this particle iPartIndx_Node(iPart) = iPartIndx_Node(nPart) @@ -598,9 +611,7 @@ SUBROUTINE SplitParticles(iPartIndx_Node, nPartIn, nPartNew) IF((PartMPF(PartIndx) / 2.).LT.vMPFSplitLimit) CALL abort(__STAMP__,'Particle split below limit: PartMPF(PartIndx) / 2.=',& RealInfoOpt=PartMPF(PartIndx) / 2.) PartMPF(PartIndx) = PartMPF(PartIndx) / 2. ! split particle - iNewPart = iNewPart + 1 - PositionNbr = PDM%nextFreePosition(iNewPart+PDM%CurrentNextFreePosition) - IF (PositionNbr.EQ.0) CALL Abort(__STAMP__,'ERROR in particle split: MaxParticleNumber reached!') + PositionNbr = GetNextFreePosition() PartState(1:6,PositionNbr) = PartState(1:6,PartIndx) IF(TrackingMethod.EQ.REFMAPPING) PartPosRef(1:3,PositionNbr)=PartPosRef(1:3,PartIndx) PartSpecies(PositionNbr) = PartSpecies(PartIndx) @@ -626,9 +637,6 @@ SUBROUTINE SplitParticles(iPartIndx_Node, nPartIn, nPartNew) PEM%pNumber(LocalElemID) = PEM%pNumber(LocalElemID) + 1 END DO -! Advance particle vector length and the current next free position with newly created particles -PDM%ParticleVecLength = PDM%ParticleVecLength + iNewPart -PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + iNewPart END SUBROUTINE SplitParticles diff --git a/src/particles/particle_vars.f90 b/src/particles/particle_vars.f90 index 313c01b56..97745e149 100644 --- a/src/particles/particle_vars.f90 +++ b/src/particles/particle_vars.f90 @@ -195,10 +195,14 @@ PPURE INTEGER FUNCTION ElemID_INTERFACE(iPart) TYPE tParticleDataManagement INTEGER :: CurrentNextFreePosition ! Index of nextfree index in nextFreePosition-Array INTEGER :: maxParticleNumber ! Maximum Number of all Particles + INTEGER :: maxAllowedParticleNumber ! Maximum allowed number of PDM%maxParticleNumber + LOGICAL :: RearrangePartIDs ! Rearrange PartIDs during shrinking maxPartNum +#if USE_MPI + LOGICAL :: UNFPafterMPIPartSend ! UpdateNextFreePosition after MPI Part Send +#endif INTEGER :: ParticleVecLength ! Vector Length for Particle Push Calculation INTEGER :: ParticleVecLengthOld ! Vector Length for Particle Push Calculation - INTEGER , ALLOCATABLE :: PartInit(:) ! (1:NParts), initial emission condition number - ! the calculation area + REAL :: MaxPartNumIncrease ! How much shall the PDM%MaxParticleNumber be increased if it is full INTEGER ,ALLOCATABLE :: nextFreePosition(:) ! =>NULL() ! next_free_Position(1:maxParticleNumber) ! List of free Positon LOGICAL ,ALLOCATABLE :: ParticleInside(:) ! Particle_inside (1:maxParticleNumber) @@ -218,19 +222,23 @@ PPURE INTEGER FUNCTION ElemID_INTERFACE(iPart) LOGICAL :: WriteMacroSurfaceValues=.FALSE. ! Output of macroscopic values on surface INTEGER :: MacroValSamplIterNum ! Number of iterations for sampling ! macroscopic values -LOGICAL :: SampleElecExcitation ! Sampling the electronic excitation rate per species -INTEGER :: ExcitationLevelCounter ! -REAL, ALLOCATABLE :: ExcitationSampleData(:,:) ! -INTEGER, ALLOCATABLE :: ExcitationLevelMapping(:,:) ! - +REAL :: MacroValSampTime ! Sampling time for WriteMacroVal. (e.g., for td201) +! Sampling of electronic excitation rates +LOGICAL :: SampleElecExcitation ! Enable sampling the electronic excitation rate per level +INTEGER :: ExcitationLevelCounter ! Counter of electronic levels to be sampled (for all species) +REAL, ALLOCATABLE :: ExcitationSampleData(:,:) ! Sampled rates [1:ExcitationLevelCounter,1:nElems] +INTEGER, ALLOCATABLE :: ExcitationLevelMapping(:,:) ! Mapping of collision case and level to the total electronic + ! number of levels [1:CollInf%NumCase,1:MAXVAL(SpecXSec(:)%NumElecLevel)] +! Variable particle weighting (vMPF) +LOGICAL :: usevMPF ! use the vMPF per particle INTEGER, ALLOCATABLE :: vMPFMergeThreshold(:) ! Max particle number per cell and (iSpec) INTEGER, ALLOCATABLE :: vMPFSplitThreshold(:) ! Min particle number per cell and (iSpec) REAL :: vMPFSplitLimit ! Do not split particles below this MPF threshold LOGICAL :: UseSplitAndMerge ! Flag for particle merge REAL, ALLOCATABLE :: CellEelec_vMPF(:,:) REAL, ALLOCATABLE :: CellEvib_vMPF(:,:) -REAL :: MacroValSampTime ! Sampling time for WriteMacroVal. (e.g., for td201) -LOGICAL :: usevMPF ! use the vMPF per particle + +! Surface flux flags LOGICAL :: DoSurfaceFlux ! Flag for emitting by SurfaceFluxBCs LOGICAL :: DoPoissonRounding ! Perform Poisson sampling instead of random rounding LOGICAL :: DoTimeDepInflow ! Insertion and SurfaceFlux w simple random rounding @@ -284,7 +292,7 @@ PPURE INTEGER FUNCTION ElemID_INTERFACE(iPart) REAL :: RotRefFrameFreq ! frequency of rotational frame of reference REAL :: RotRefFrameOmega(3) ! angular velocity of rotational frame of reference INTEGER :: nRefFrameRegions ! number of rotational frame of reference regions -REAL, ALLOCATABLE :: RotRefFramRegion(:,:) ! MIN/MAX defintion for multiple rotational frame of reference region +REAL, ALLOCATABLE :: RotRefFramRegion(:,:) ! MIN/MAX defintion for multiple rotational frame of reference region ! (i,RegionNumber), MIN:i=1, MAX:i=2 !=================================================================================================================================== END MODULE MOD_Particle_Vars diff --git a/src/particles/pic/analyze/pic_analyze.f90 b/src/particles/pic/analyze/pic_analyze.f90 index bcb83f108..31bc00bc6 100644 --- a/src/particles/pic/analyze/pic_analyze.f90 +++ b/src/particles/pic/analyze/pic_analyze.f90 @@ -55,9 +55,6 @@ SUBROUTINE VerifyDepositedCharge() #else USE MOD_PICDepo_Vars ,ONLY: PartSource #endif -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ USE MOD_ChangeBasis ,ONLY: ChangeBasis3D ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -82,7 +79,7 @@ SUBROUTINE VerifyDepositedCharge() DO iElem=1,nElems ! Interpolate the physical position Elem_xGP to the analyze position, needed for exact function CALL ChangeBasis3D(3,PP_N,NAnalyze,Vdm_GaussN_NAnalyze,Elem_xGP(1:3,:,:,:,iElem),Coords_NAnalyze(1:3,:,:,:)) - ! Interpolate the Jacobian to the analyze grid: be careful we interpolate the inverse of the inverse of the jacobian ;-) + ! Interpolate the Jacobian to the analyze grid: be careful we interpolate the inverse of the inverse of the Jacobian ;-) J_N(1,0:PP_N,0:PP_N,0:PP_N)=1./sJ(:,:,:,iElem) CALL ChangeBasis3D(1,PP_N,NAnalyze,Vdm_GaussN_NAnalyze,J_N(1:1,0:PP_N,0:PP_N,0:PP_N),J_NAnalyze(1:1,:,:,:)) ! Interpolate the solution to the analyze grid @@ -117,12 +114,12 @@ SUBROUTINE VerifyDepositedCharge() ! Collect info on MPI root process #if USE_MPI - IF(PartMPI%MPIRoot) THEN - CALL MPI_REDUCE(MPI_IN_PLACE , ChargeAnalytical , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , PartMPI%COMM , IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE , ChargeNumerical , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , PartMPI%COMM , IERROR) + IF(MPIRoot) THEN + CALL MPI_REDUCE(MPI_IN_PLACE , ChargeAnalytical , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE , ChargeNumerical , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) ELSE - CALL MPI_REDUCE(ChargeAnalytical , 0 , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , PartMPI%COMM , IERROR) - CALL MPI_REDUCE(ChargeNumerical , 0 , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , PartMPI%COMM , IERROR) + CALL MPI_REDUCE(ChargeAnalytical , 0 , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) + CALL MPI_REDUCE(ChargeNumerical , 0 , 1 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , IERROR) END IF #endif @@ -164,7 +161,6 @@ SUBROUTINE CalcDepositedCharge() #else USE MOD_PICDepo_Vars, ONLY:PartSource #endif -USE MOD_Particle_MPI_Vars, ONLY:PartMPI ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -213,14 +209,14 @@ SUBROUTINE CalcDepositedCharge() ! MPI Communication #if USE_MPI -IF (PartMPI%MPIRoot) THEN - CALL MPI_REDUCE(MPI_IN_PLACE,Charge , 2 , MPI_DOUBLE_PRECISION, MPI_SUM,0, PartMPI%COMM, IERROR) +IF (MPIRoot) THEN + CALL MPI_REDUCE(MPI_IN_PLACE,Charge , 2 , MPI_DOUBLE_PRECISION, MPI_SUM,0, MPI_COMM_PICLAS, IERROR) ELSE ! no Root - CALL MPI_REDUCE(Charge,RECBR ,2,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM, IERROR) + CALL MPI_REDUCE(Charge,RECBR ,2,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) END IF #endif -IF (PartMPI%MPIRoot) THEN +IF (MPIRoot) THEN PartCharge(1)=Charge(1) ! absolute error PartCharge(2)=ABS(Charge(2)-Charge(1)) diff --git a/src/particles/pic/deposition/pic_depo.f90 b/src/particles/pic/deposition/pic_depo.f90 index b258b5d6a..8725e04a0 100644 --- a/src/particles/pic/deposition/pic_depo.f90 +++ b/src/particles/pic/deposition/pic_depo.f90 @@ -382,7 +382,7 @@ SUBROUTINE InitializeDeposition() , MPI_INTEGER & , iProc & , 1999 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , RecvRequestNonSymDepo(iProc) & , IERROR) END DO @@ -395,7 +395,7 @@ SUBROUTINE InitializeDeposition() , MPI_INTEGER & , iProc & , 1999 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , SendRequestNonSymDepo(iProc) & , IERROR) END DO @@ -437,7 +437,7 @@ SUBROUTINE InitializeDeposition() , MPI_INTEGER & , NodeRecvDepoRankToGlobalRank(iProc) & , 666 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , RecvRequest(iProc) & , IERROR) END DO @@ -464,7 +464,7 @@ SUBROUTINE InitializeDeposition() , MPI_INTEGER & , NodeSendDepoRankToGlobalRank(iProc) & , 666 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , SendRequest(iProc) & , IERROR) END DO @@ -981,7 +981,7 @@ SUBROUTINE ExchangeNodeSourceExtTmp() , MPI_DOUBLE_PRECISION & , NodeRecvDepoRankToGlobalRank(iProc) & , 666 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , RecvRequest(iProc) & , IERROR) END DO @@ -997,7 +997,7 @@ SUBROUTINE ExchangeNodeSourceExtTmp() , MPI_DOUBLE_PRECISION & , NodeSendDepoRankToGlobalRank(iProc) & , 666 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , SendRequest(iProc) & , IERROR) END DO @@ -1298,7 +1298,7 @@ SUBROUTINE InitializePeriodicNodes(& , MPI_INTEGER & , iProc & , 1667 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , RecvRequestNonSymDepo(iProc) & , IERROR) CALL MPI_ISEND( SendPeriodicNodes(iProc) & @@ -1306,7 +1306,7 @@ SUBROUTINE InitializePeriodicNodes(& , MPI_INTEGER & , iProc & , 1667 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , SendRequestNonSymDepo(iProc) & , IERROR) END DO @@ -1329,7 +1329,7 @@ SUBROUTINE InitializePeriodicNodes(& , MPI_INTEGER & , iProc & , 667 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , RecvRequestNonSymDepo(iProc) & , IERROR) END IF @@ -1339,7 +1339,7 @@ SUBROUTINE InitializePeriodicNodes(& , MPI_INTEGER & , iProc & , 667 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , SendRequestNonSymDepo(iProc) & , IERROR) END IF @@ -1437,7 +1437,7 @@ SUBROUTINE InitializePeriodicNodes(& , MPI_INTEGER & , iProc & , 1667 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , RecvRequestNonSymDepo(iProc) & , IERROR) CALL MPI_ISEND( SendPeriodicNodes(iProc) & @@ -1445,7 +1445,7 @@ SUBROUTINE InitializePeriodicNodes(& , MPI_INTEGER & , iProc & , 1667 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , SendRequestNonSymDepo(iProc) & , IERROR) END DO @@ -1468,7 +1468,7 @@ SUBROUTINE InitializePeriodicNodes(& , MPI_INTEGER & , iProc & , 667 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , RecvRequestNonSymDepo(iProc) & , IERROR) END IF @@ -1478,7 +1478,7 @@ SUBROUTINE InitializePeriodicNodes(& , MPI_INTEGER & , iProc & , 667 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , SendRequestNonSymDepo(iProc) & , IERROR) END IF @@ -1520,7 +1520,7 @@ SUBROUTINE InitializePeriodicNodes(& , MPI_INTEGER & , iProc & , 667 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , RecvRequestNonSymDepo(iProc) & , IERROR) END IF @@ -1530,7 +1530,7 @@ SUBROUTINE InitializePeriodicNodes(& , MPI_INTEGER & , iProc & , 667 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , SendRequestNonSymDepo(iProc) & , IERROR) END IF @@ -1648,7 +1648,7 @@ SUBROUTINE InitializePeriodicNodes(& , MPI_INTEGER & , iProc & , 1667 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , RecvRequestNonSymDepo(iProc) & , IERROR) CALL MPI_ISEND( SendPeriodicNodes(iProc) & @@ -1656,7 +1656,7 @@ SUBROUTINE InitializePeriodicNodes(& , MPI_INTEGER & , iProc & , 1667 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , SendRequestNonSymDepo(iProc) & , IERROR) END DO @@ -1679,7 +1679,7 @@ SUBROUTINE InitializePeriodicNodes(& , MPI_INTEGER & , iProc & , 667 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , RecvRequestNonSymDepo(iProc) & , IERROR) END IF @@ -1689,7 +1689,7 @@ SUBROUTINE InitializePeriodicNodes(& , MPI_INTEGER & , iProc & , 667 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , SendRequestNonSymDepo(iProc) & , IERROR) END IF @@ -1733,7 +1733,7 @@ SUBROUTINE InitializePeriodicNodes(& , MPI_INTEGER & , iProc & , 667 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , RecvRequestNonSymDepo(iProc) & , IERROR) END IF @@ -1743,7 +1743,7 @@ SUBROUTINE InitializePeriodicNodes(& , MPI_INTEGER & , iProc & , 667 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , SendRequestNonSymDepo(iProc) & , IERROR) END IF @@ -1786,7 +1786,7 @@ SUBROUTINE InitializePeriodicNodes(& IF (ANY(PeriodicNodeMap(iNode)%Mapping.EQ.0)) THEN DO jNode = 1, PeriodicNodeMap(iNode)%nPeriodicNodes IF (PeriodicNodeMap(iNode)%Mapping(jNode).EQ.0) THEN - DO kNode =1, jNode - 1 + DO kNode =1, jNode - 1 zGlobalNode = PeriodicNodeMap(iNode)%Mapping(kNode) DO zNode = 1, PeriodicNodeMap(zGlobalNode)%nPeriodicNodes IF ((PeriodicNodeMap(zGlobalNode)%Mapping(zNode).NE.0).AND.(PeriodicNodeMap(zGlobalNode)%Mapping(zNode).NE.iNode)) THEN @@ -1920,7 +1920,7 @@ SUBROUTINE FinalizeDeposition() USE MOD_LoadBalance_Vars ,ONLY: PartSourceLB,NodeSourceExtEquiLB USE MOD_Mesh_Vars ,ONLY: nElems USE MOD_Dielectric_Vars ,ONLY: DoDielectricSurfaceCharge -USE MOD_Particle_Mesh_Vars ,ONLY: ElemNodeID_Shared,NodeInfo_Shared +USE MOD_Particle_Mesh_Vars ,ONLY: ElemNodeID_Shared,NodeInfo_Shared,ElemNodeID_Shared_Win USE MOD_Mesh_Tools ,ONLY: GetCNElemID USE MOD_Mesh_Vars ,ONLY: offsetElem USE MOD_Particle_Mesh_Vars ,ONLY: GlobalElem2CNTotalElem,GlobalElem2CNTotalElem_Shared,GlobalElem2CNTotalElem_Shared_Win @@ -2034,15 +2034,21 @@ SUBROUTINE FinalizeDeposition() NodeSourceExtEquiLB(1,1,1,1,iElem) = NodeSourceExt(NodeID(7)) NodeSourceExtEquiLB(1,0,1,1,iElem) = NodeSourceExt(NodeID(8)) END DO!iElem - ADEALLOCATE(ElemNodeID_Shared) END IF ! DoDielectricSurfaceCharge + ! Finalize here because GetCNElemID() is required in this routine for load balancing of NodeSourceExtEquiLB = NodeSourceExt IF (nComputeNodeProcessors.NE.nProcessors_Global) THEN CALL UNLOCK_AND_FREE(GlobalElem2CNTotalElem_Shared_Win) ADEALLOCATE(GlobalElem2CNTotalElem) ADEALLOCATE(GlobalElem2CNTotalElem_Shared) END IF ! nComputeNodeProcessors.NE.nProcessors_Global END IF +! This step was skipped in particle_mesh.f90: FinalizeParticleMesh() +IF(PerformLoadBalance.AND.DoDielectricSurfaceCharge)THEN + ! From InitElemNodeIDs + CALL UNLOCK_AND_FREE(ElemNodeID_Shared_Win) + ADEALLOCATE(ElemNodeID_Shared) +END IF #endif /*USE_LOADBALANCE*/ SDEALLOCATE(PartSource) diff --git a/src/particles/pic/deposition/pic_depo_method.f90 b/src/particles/pic/deposition/pic_depo_method.f90 index 895e9e54e..5052a9f3f 100644 --- a/src/particles/pic/deposition/pic_depo_method.f90 +++ b/src/particles/pic/deposition/pic_depo_method.f90 @@ -69,7 +69,10 @@ SUBROUTINE DefineParametersDepositionMethod() ! LOCAL VARIABLES !================================================================================================================================== CALL prms%SetSection("PIC Deposition") -CALL prms%CreateLogicalOption('PIC-DoDeposition', 'Switch deposition of charge (and current density) on/off', '.TRUE.') +CALL prms%CreateLogicalOption('PIC-DoDeposition' , 'Switch deposition of charge (and current density) on/off', '.TRUE.') +#if USE_HDG +CALL prms%CreateLogicalOption('PIC-DoDirichletDeposition', 'Switch deposition of charge (and current density) on Dirichlet sides on/off. Implemented for HDG only.', '.TRUE.') +#endif /*USE_HDG*/ CALL prms%CreateIntFromStringOption('PIC-Deposition-Type', "Type/Method used in the deposition step: \n" //& '1.1) shape_function ('//TRIM(int2strf(PRM_DEPO_SF))//')\n' //& @@ -95,6 +98,9 @@ SUBROUTINE InitDepositionMethod() USE MOD_Globals USE MOD_ReadInTools ,ONLY: GETINTFROMSTR USE MOD_PICDepo_Vars ,ONLY: DepositionType,r_sf,dim_sf,dim_sf_dir,SFAdaptiveSmoothing,alpha_sf,sfDepo3D,VerifyChargeStr +#if USE_HDG +USE MOD_PICDepo_Vars ,ONLY: DoDirichletDeposition +#endif /*USE_HDG*/ USE MOD_Particle_Tracking_Vars ,ONLY: TrackingMethod USE MOD_ReadInTools ,ONLY: GETREAL,PrintOption,GETINT,GETLOGICAL !---------------------------------------------------------------------------------------------------------------------------------- @@ -102,13 +108,16 @@ SUBROUTINE InitDepositionMethod() ! INPUT / OUTPUT VARIABLES !---------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -INTEGER :: DepositionType_loc +INTEGER :: DepositionType_loc CHARACTER(32) :: hilf_geo CHARACTER(1) :: hilf_dim !================================================================================================================================== r_sf=-1.0 ! default VerifyChargeStr='' ! Initialize -DepositionType_loc = GETINTFROMSTR('PIC-Deposition-Type') +DepositionType_loc = GETINTFROMSTR('PIC-Deposition-Type') +#if USE_HDG +DoDirichletDeposition = GETLOGICAL('PIC-DoDirichletDeposition') +#endif /*USE_HDG*/ ! check for interpolation type incompatibilities (cannot be done at interpolation_init ! because DepositionType_loc is not known yet) @@ -121,15 +130,27 @@ SUBROUTINE InitDepositionMethod() Case(PRM_DEPO_SF) ! shape_function DepositionMethod => DepositionMethod_SF DepositionType = 'shape_function' +#if USE_HDG + IF(.NOT.DoDirichletDeposition) CALL CollectiveStop(__STAMP__,'PIC-DoDirichletDeposition=F not implemented for shape_function') +#endif /*USE_HDG*/ Case(PRM_DEPO_SF_CC) ! shape_function DepositionMethod => DepositionMethod_SF DepositionType = 'shape_function_cc' +#if USE_HDG + IF(.NOT.DoDirichletDeposition) CALL CollectiveStop(__STAMP__,'PIC-DoDirichletDeposition=F not implemented for shape_function_cc') +#endif /*USE_HDG*/ Case(PRM_DEPO_SF_ADAPTIVE) ! shape_function DepositionMethod => DepositionMethod_SF DepositionType = 'shape_function_adaptive' +#if USE_HDG + IF(.NOT.DoDirichletDeposition) CALL CollectiveStop(__STAMP__,'PIC-DoDirichletDeposition=F not implemented for shape_function_adaptive') +#endif /*USE_HDG*/ Case(PRM_DEPO_CVW) ! cell_volweight DepositionType = 'cell_volweight' DepositionMethod => DepositionMethod_CVW +#if USE_HDG + IF(.NOT.DoDirichletDeposition) CALL CollectiveStop(__STAMP__,'PIC-DoDirichletDeposition=F not implemented for cell_volweight') +#endif /*USE_HDG*/ Case(PRM_DEPO_CVWM) ! cell_volweight_mean DepositionType = 'cell_volweight_mean' DepositionMethod => DepositionMethod_CVWM @@ -261,7 +282,7 @@ SUBROUTINE DepositionMethod_CVW(doParticle_In, stage_opt) ALLOCATE(BGMSourceCellVol(SourceDim:4,0:1,0:1,0:1,1:nElems)) BGMSourceCellVol(:,:,:,:,:) = 0.0 DO iPart = 1,PDM%ParticleVecLength - ! TODO: Info why and under which conditions the following 'CYCLE' is called + ! TODO: The cycle with .AND.doParticle_In is used for analysis or IMPA IF(PRESENT(doParticle_In))THEN IF (.NOT.(PDM%ParticleInside(iPart).AND.doParticle_In(iPart))) CYCLE ELSE @@ -361,6 +382,9 @@ SUBROUTINE DepositionMethod_CVWM(doParticle_In, stage_opt) USE MOD_Particle_Mesh_Vars ,ONLY: ElemNodeID_Shared, NodeInfo_Shared, NodeCoords_Shared, GEO USE MOD_PICDepo_Vars ,ONLY: PartSource,CellVolWeightFac,NodeSourceExt,NodeVolume,NodeSource, nDepoNodes, DepoNodetoGlobalNode USE MOD_PICDepo_Vars ,ONLY: nDepoNodesTotal,Periodic_Nodes,Periodic_nNodes,Periodic_offsetNode +#if USE_HDG +USE MOD_PICDepo_Vars ,ONLY: DoDirichletDeposition +#endif /*USE_HDG*/ USE MOD_Mesh_Tools ,ONLY: GetCNElemID USE MOD_Part_Tools ,ONLY: isDepositParticle #if USE_MPI @@ -545,7 +569,7 @@ SUBROUTINE DepositionMethod_CVWM(doParticle_In, stage_opt) , MPI_DOUBLE_PRECISION & , NodeRecvDepoRankToGlobalRank(iProc) & , 666 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , RecvRequest(iProc) & , IERROR) END DO @@ -561,7 +585,7 @@ SUBROUTINE DepositionMethod_CVWM(doParticle_In, stage_opt) , MPI_DOUBLE_PRECISION & , NodeSendDepoRankToGlobalRank(iProc) & , 666 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , SendRequest(iProc) & , IERROR) END DO @@ -593,7 +617,7 @@ SUBROUTINE DepositionMethod_CVWM(doParticle_In, stage_opt) , MPI_DOUBLE_PRECISION & , NodeRecvDepoRankToGlobalRank(iProc) & , 666 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , RecvRequest(iProc) & , IERROR) END DO @@ -608,7 +632,7 @@ SUBROUTINE DepositionMethod_CVWM(doParticle_In, stage_opt) , MPI_DOUBLE_PRECISION & , NodeSendDepoRankToGlobalRank(iProc) & , 666 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , SendRequest(iProc) & , IERROR) END DO @@ -670,6 +694,11 @@ SUBROUTINE DepositionMethod_CVWM(doParticle_In, stage_opt) IF(NodeVolume(globalNode).GT.0.) NodeSource(SourceDim:4,globalNode) = NodeSource(SourceDim:4,globalNode)/NodeVolume(globalNode) END DO +#if USE_HDG +! Nullify Dirichlet Nodes +IF(.NOT.DoDirichletDeposition) CALL NullifyNodeSourceDirichletSides(SourceDim) +#endif /*USE_HDG*/ + #if USE_LOADBALANCE CALL LBElemPauseTime_avg(tLBStart) ! Average over the number of elems #endif /*USE_LOADBALANCE*/ @@ -794,7 +823,7 @@ SUBROUTINE DepositionMethod_SF(doParticle_In, stage_opt) , MPI_DOUBLE_PRECISION & , ShapeMapping(iProc)%Rank & , 2001 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , RecvRequest(iProc) & , IERROR) ! IF (myComputeNodeRank.NE.0) THEN @@ -803,7 +832,7 @@ SUBROUTINE DepositionMethod_SF(doParticle_In, stage_opt) , MPI_DOUBLE_PRECISION & , ShapeMapping(iProc)%Rank & , 2001 & - , MPI_COMM_WORLD & + , MPI_COMM_PICLAS & , SendRequest(iProc) & , IERROR) ! END IF @@ -841,8 +870,53 @@ SUBROUTINE DepositionMethod_SF(doParticle_In, stage_opt) END IF +END SUBROUTINE DepositionMethod_SF -END SUBROUTINE DepositionMethod_SF +#if USE_HDG +!=================================================================================================================================== +!> Set NodeSource to zero on Dirichlet sides to account for mirror charges +!=================================================================================================================================== +SUBROUTINE NullifyNodeSourceDirichletSides(SourceDim ) +! MODULES +USE MOD_HDG_Vars ,ONLY: nDirichletBCSides,DirichletBC +USE MOD_Particle_Mesh_Vars ,ONLY: ElemSideNodeID_Shared,NodeInfo_Shared +USE MOD_Mesh_Vars ,ONLY: SideToElem,ElemToSide +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +USE MOD_Mesh_Vars ,ONLY: offsetElem +USE MOD_PICDepo_Vars ,ONLY: NodeSource +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------! +! INPUT / OUTPUT VARIABLES +INTEGER,INTENT(IN) :: SourceDim +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: iDirichletBCID,SideID,CNElemID,iLocSide,UniqueNodeID,NonUniqueNodeID,ElemID,iLocSideTest,iNode +!=================================================================================================================================== +! Loop over all Dirichlet sides (process-local) +DO iDirichletBCID = 1,nDirichletBCSides + ! Get local Side and element index + SideID = DirichletBC(iDirichletBCID) + ElemID = SideToElem(S2E_ELEM_ID,SideID) + ! Get compute-node element index + CNElemID = GetCNElemID(ElemID+offsetElem) + ! Loop over all six sides and find the local side index that matches the Dirichlet side + DO iLocSideTest=1,6 + iLocSide = iLocSideTest + IF(SideID.EQ.ElemToSide(E2S_SIDE_ID,iLocSideTest,ElemID)) EXIT + END DO + ! Loop over the four side nodes + DO iNode = 1, 4 + ! Get the non-unique node index + NonUniqueNodeID = ElemSideNodeID_Shared(iNode,iLocSide,CNElemID) + 1 + ! Get the unique node index + UniqueNodeID = NodeInfo_Shared(NonUniqueNodeID) + ! Set the node source on the Dirichlet side to zero (do not compensate the loss) + NodeSource(SourceDim:4,UniqueNodeID) = 0. + END DO ! iNode = 1, 4 +END DO ! iDirichletBCID = 1,nDirichletBCSides +END SUBROUTINE NullifyNodeSourceDirichletSides +#endif /*USE_HDG*/ + END MODULE MOD_PICDepo_Method diff --git a/src/particles/pic/deposition/pic_depo_tools.f90 b/src/particles/pic/deposition/pic_depo_tools.f90 index 10440aa81..72051ca13 100644 --- a/src/particles/pic/deposition/pic_depo_tools.f90 +++ b/src/particles/pic/deposition/pic_depo_tools.f90 @@ -53,7 +53,8 @@ SUBROUTINE DepositPhotonSEEHoles(iBC,NbrOfParticle) USE MOD_Particle_Boundary_Vars ,ONLY: PartBound USE MOD_PICDepo_Vars ,ONLY: DoDeposition USE MOD_Dielectric_Vars ,ONLY: DoDielectricSurfaceCharge -USE MOD_Particle_Vars ,ONLY: PEM, PDM, PartSpecies, PartState, Species, usevMPF, PartMPF +USE MOD_Particle_Vars ,ONLY: PEM, PartSpecies, PartState, Species, usevMPF, PartMPF +USE MOD_Part_Tools ,ONLY: GetNextFreePosition IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------! ! INPUT / OUTPUT VARIABLES @@ -72,7 +73,7 @@ SUBROUTINE DepositPhotonSEEHoles(iBC,NbrOfParticle) IF(DoDeposition.AND.DoDielectricSurfaceCharge.AND.PartBound%Dielectric(iBC))THEN DO iPart = 1, NbrOfParticle ! Get index from next free position array - ParticleIndex = PDM%nextFreePosition(iPart+PDM%CurrentNextFreePosition) + ParticleIndex = GetNextFreePosition(iPart) ! Get charge IF(usevMPF)THEN @@ -378,7 +379,7 @@ SUBROUTINE ReadTimeAverage(FileName) IF(.NOT.FILEEXISTS(FileName)) CALL abort(__STAMP__, & 'TimeAverage-File "'//TRIM(FileName)//'" does not exist',999,999.) END IF -CALL OpenDataFile(TRIM(FileName),create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(TRIM(FileName),create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) ! get attributes CALL DatasetExists(File_ID,'DG_Solution',SolutionExists) diff --git a/src/particles/pic/deposition/pic_depo_vars.f90 b/src/particles/pic/deposition/pic_depo_vars.f90 index 8aa2d886a..bf0019fb9 100644 --- a/src/particles/pic/deposition/pic_depo_vars.f90 +++ b/src/particles/pic/deposition/pic_depo_vars.f90 @@ -24,6 +24,9 @@ MODULE MOD_PICDepo_Vars ! GLOBAL VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- LOGICAL :: DoDeposition ! flag to switch deposition on/off +#if USE_HDG +LOGICAL :: DoDirichletDeposition ! flag to switch deposition on Dirichlet sides on/off +#endif /*USE_HDG*/ LOGICAL :: RelaxDeposition ! relaxation of current PartSource with RelaxFac into PartSourceOld LOGICAL :: DoHaloDepo ! Flag for enlarging the deposition region (implicit and dielectric) REAL :: RelaxFac diff --git a/src/particles/pic/interpolation/init_BGField.f90 b/src/particles/pic/interpolation/init_BGField.f90 index c4cbc6338..df2504d1f 100644 --- a/src/particles/pic/interpolation/init_BGField.f90 +++ b/src/particles/pic/interpolation/init_BGField.f90 @@ -129,7 +129,7 @@ SUBROUTINE InitializeBackgroundField ELSE BGFieldScaling = GETREAL('PIC-BGFieldScaling','1.') ! 2b) Read-in the parameters from the BGField file - CALL OpenDataFile(BGFileName,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(BGFileName,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL DatasetExists(File_ID,'BGField',BGFieldExists) ! backward compatibility CALL DatasetExists(File_ID,'DG_Solution',DG_SolutionExists) IF(BGFieldExists) THEN diff --git a/src/particles/pic/models/pic_models.f90 b/src/particles/pic/models/pic_models.f90 index 69954f8f2..3ab8b989b 100644 --- a/src/particles/pic/models/pic_models.f90 +++ b/src/particles/pic/models/pic_models.f90 @@ -70,6 +70,7 @@ SUBROUTINE ADK_Bruhwiler2003() USE MOD_Particle_Vars ,ONLY: PDM, Species, PartSpecies, usevMPF, PartState, PEM, PartMPF USE MOD_DSMC_Vars ,ONLY: DSMC, SpecDSMC USE MOD_PICInterpolation_Vars ,ONLY: FieldAtParticle +USE MOD_Part_Tools ,ONLY: GetNextFreePosition ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -78,7 +79,7 @@ SUBROUTINE ADK_Bruhwiler2003() ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -INTEGER :: iPart, MaxElecQua, ChargedNum, SumOfFormedParticles, ElectronIndex +INTEGER :: iPart, MaxElecQua, ChargedNum, ElectronIndex REAL :: IonizationEnergy_eV, iRan, QuantumTunnelProb, EffQuantNum REAL :: CriticalValue_GV REAL :: E_GV @@ -90,7 +91,6 @@ SUBROUTINE ADK_Bruhwiler2003() REAL(KIND=8) :: b(KK) = (/(ii, ii=1,KK, 1)/) #endif /* CODE_ANALYZE */ !=================================================================================================================================== -SumOfFormedParticles = 0 DO iPart = 1, PDM%ParticleVecLength IF(PDM%ParticleInside(iPart)) THEN @@ -139,14 +139,10 @@ SUBROUTINE ADK_Bruhwiler2003() CALL RANDOM_NUMBER(iRan) IF(QuantumTunnelProb.GT.iRan) THEN !.... Get free particle index for the 3rd particle produced - SumOfFormedParticles = SumOfFormedParticles + 1 - ElectronIndex = PDM%nextFreePosition(SumOfFormedParticles+PDM%CurrentNextFreePosition) - IF (ElectronIndex.EQ.0) THEN - CALL abort(__STAMP__,& - 'New Particle Number greater max Part Num in Field Ionization.') - END IF + ElectronIndex = GetNextFreePosition() !Set new Species of new particle PDM%ParticleInside(ElectronIndex) = .TRUE. + PDM%isNewPart(ElectronIndex) = .TRUE. PartSpecies(ElectronIndex) = DSMC%ElectronSpecies PartState(1:3,ElectronIndex) = PartState(1:3,iPart) PartState(4:6,ElectronIndex) = Species(DSMC%ElectronSpecies)%MassIC / Species(oldSpec)%MassIC * PartState(4:6,iPart) @@ -162,9 +158,6 @@ SUBROUTINE ADK_Bruhwiler2003() END IF END DO -PDM%ParticleVecLength = PDM%ParticleVecLength + SumOfFormedParticles -PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + SumOfFormedParticles - END SUBROUTINE ADK_Bruhwiler2003 @@ -182,6 +175,7 @@ SUBROUTINE ADK_Yu2018() USE MOD_Particle_Vars ,ONLY: PDM, Species, PartSpecies, usevMPF, PartState, PEM, PartMPF USE MOD_DSMC_Vars ,ONLY: DSMC, SpecDSMC USE MOD_PICInterpolation_Vars ,ONLY: FieldAtParticle +USE MOD_Part_Tools ,ONLY: GetNextFreePosition ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -190,7 +184,7 @@ SUBROUTINE ADK_Yu2018() ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -INTEGER :: iPart, MaxElecQua, SumOfFormedParticles, ElectronIndex +INTEGER :: iPart, MaxElecQua, ElectronIndex REAL :: IonizationEnergy_eV, iRan, QuantumTunnelProb REAL :: n #ifdef CODE_ANALYZE @@ -202,7 +196,6 @@ SUBROUTINE ADK_Yu2018() REAL :: E #endif /* CODE_ANALYZE */ !=================================================================================================================================== -SumOfFormedParticles = 0 DO iPart = 1, PDM%ParticleVecLength IF(PDM%ParticleInside(iPart)) THEN @@ -240,14 +233,14 @@ SUBROUTINE ADK_Yu2018() CALL RANDOM_NUMBER(iRan) IF(QuantumTunnelProb.GT.iRan) THEN !.... Get free particle index for the 3rd particle produced - SumOfFormedParticles = SumOfFormedParticles + 1 - ElectronIndex = PDM%nextFreePosition(SumOfFormedParticles+PDM%CurrentNextFreePosition) + ElectronIndex = GetNextFreePosition() IF (ElectronIndex.EQ.0) THEN CALL abort(__STAMP__,& 'New Particle Number greater max Part Num in Field Ionization.') END IF !Set new Species of new particle PDM%ParticleInside(ElectronIndex) = .TRUE. + PDM%isNewPart(ElectronIndex) = .TRUE. PartSpecies(ElectronIndex) = DSMC%ElectronSpecies PartState(1:3,ElectronIndex) = PartState(1:3,iPart) PartState(4:6,ElectronIndex) = Species(DSMC%ElectronSpecies)%MassIC / Species(oldSpec)%MassIC * PartState(4:6,iPart) @@ -263,9 +256,6 @@ SUBROUTINE ADK_Yu2018() END IF END DO -PDM%ParticleVecLength = PDM%ParticleVecLength + SumOfFormedParticles -PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + SumOfFormedParticles - END SUBROUTINE ADK_Yu2018 diff --git a/src/particles/restart/particle_readin.f90 b/src/particles/restart/particle_readin.f90 index 529cc4cda..6a612fbf7 100644 --- a/src/particles/restart/particle_readin.f90 +++ b/src/particles/restart/particle_readin.f90 @@ -21,9 +21,6 @@ MODULE MOD_Particle_Readin IMPLICIT NONE PRIVATE !----------------------------------------------------------------------------------------------------------------------------------- -INTERFACE ParticleReadin - MODULE PROCEDURE ParticleReadin -END INTERFACE PUBLIC :: ParticleReadin !=================================================================================================================================== @@ -46,7 +43,7 @@ SUBROUTINE ParticleReadin() ! Mesh USE MOD_Mesh_Vars ,ONLY: OffsetElem ! DSMC -USE MOD_DSMC_Vars ,ONLY: UseDSMC,DSMC,PolyatomMolDSMC,SpecDSMC +USE MOD_DSMC_Vars ,ONLY: UseDSMC,DSMC,PolyatomMolDSMC,SpecDSMC,RadialWeighting ! Particles USE MOD_Dielectric_Vars ,ONLY: DoDielectricSurfaceCharge USE MOD_HDF5_Input_Particles ,ONLY: ReadEmissionVariablesFromHDF5,ReadNodeSourceExtFromHDF5 @@ -156,7 +153,8 @@ SUBROUTINE ParticleReadin() CALL MPI_TYPE_CREATE_STRUCT(1,MPI_LENGTH,MPI_DISPLACEMENT,MPI_TYPE,MPI_STRUCT,iError) CALL MPI_TYPE_COMMIT(MPI_STRUCT,iError) - CALL MPI_ALLTOALLV(PartSourceLB,counts_send,disp_send,MPI_STRUCT,PartSource_HDF5,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_WORLD,iError) + CALL MPI_ALLTOALLV(PartSourceLB,counts_send,disp_send,MPI_STRUCT,PartSource_HDF5,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_PICLAS,iError) + CALL MPI_TYPE_FREE(MPI_STRUCT,iError) END ASSOCIATE DEALLOCATE(PartSourceLB) @@ -212,7 +210,8 @@ SUBROUTINE ParticleReadin() CALL MPI_TYPE_CREATE_STRUCT(1,MPI_LENGTH,MPI_DISPLACEMENT,MPI_TYPE,MPI_STRUCT,iError) CALL MPI_TYPE_COMMIT(MPI_STRUCT,iError) - CALL MPI_ALLTOALLV(NodeSourceExtEquiLB,counts_send,disp_send,MPI_STRUCT,NodeSourceExtEquiLBTmp,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_WORLD,iError) + CALL MPI_ALLTOALLV(NodeSourceExtEquiLB,counts_send,disp_send,MPI_STRUCT,NodeSourceExtEquiLBTmp,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_PICLAS,iError) + CALL MPI_TYPE_FREE(MPI_STRUCT,iError) END ASSOCIATE DEALLOCATE(NodeSourceExtEquiLB) ! Loop over all elements and store absolute charge values in equidistantly distributed nodes of PP_N=1 @@ -285,7 +284,8 @@ SUBROUTINE ParticleReadin() CALL MPI_TYPE_COMMIT(MPI_STRUCT,iError) ! Communicate PartInt over MPI - CALL MPI_ALLTOALLV(PartInt,counts_send,disp_send,MPI_STRUCT,PartIntTmp,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_WORLD,iError) + CALL MPI_ALLTOALLV(PartInt,counts_send,disp_send,MPI_STRUCT,PartIntTmp,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_PICLAS,iError) + CALL MPI_TYPE_FREE(MPI_STRUCT,iError) END ASSOCIATE ! Calculate the PartInt deltas @@ -336,7 +336,8 @@ SUBROUTINE ParticleReadin() CALL MPI_TYPE_COMMIT(MPI_STRUCT,iError) ! Communicate PartData over MPI - CALL MPI_ALLTOALLV(PartData,counts_send,disp_send,MPI_STRUCT,PartDataTmp,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_WORLD,iError) + CALL MPI_ALLTOALLV(PartData,counts_send,disp_send,MPI_STRUCT,PartDataTmp,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_PICLAS,iError) + CALL MPI_TYPE_FREE(MPI_STRUCT,iError) END ASSOCIATE CALL MOVE_ALLOC(PartDataTmp,PartData) PartDataExists = .TRUE. @@ -361,7 +362,8 @@ SUBROUTINE ParticleReadin() CALL MPI_TYPE_COMMIT(MPI_STRUCT,iError) ! Communicate VibQuantData over MPI - CALL MPI_ALLTOALLV(VibQuantData,counts_send,disp_send,MPI_STRUCT,VibQuantDataTmp,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_WORLD,iError) + CALL MPI_ALLTOALLV(VibQuantData,counts_send,disp_send,MPI_STRUCT,VibQuantDataTmp,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_PICLAS,iError) + CALL MPI_TYPE_FREE(MPI_STRUCT,iError) END ASSOCIATE CALL MOVE_ALLOC(VibQuantDataTmp,VibQuantData) END IF @@ -383,7 +385,8 @@ SUBROUTINE ParticleReadin() CALL MPI_TYPE_COMMIT(MPI_STRUCT,iError) ! Communicate ElecDistriData over MPI - CALL MPI_ALLTOALLV(ElecDistriData,counts_send,disp_send,MPI_STRUCT,ElecDistriDataTmp,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_WORLD,iError) + CALL MPI_ALLTOALLV(ElecDistriData,counts_send,disp_send,MPI_STRUCT,ElecDistriDataTmp,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_PICLAS,iError) + CALL MPI_TYPE_FREE(MPI_STRUCT,iError) END ASSOCIATE CALL MOVE_ALLOC(ElecDistriDataTmp,ElecDistriData) END IF @@ -405,7 +408,8 @@ SUBROUTINE ParticleReadin() CALL MPI_TYPE_COMMIT(MPI_STRUCT,iError) ! Communicate AD_Data over MPI - CALL MPI_ALLTOALLV(AD_Data,counts_send,disp_send,MPI_STRUCT,AD_DataTmp,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_WORLD,iError) + CALL MPI_ALLTOALLV(AD_Data,counts_send,disp_send,MPI_STRUCT,AD_DataTmp,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_PICLAS,iError) + CALL MPI_TYPE_FREE(MPI_STRUCT,iError) END ASSOCIATE CALL MOVE_ALLOC(AD_DataTmp,AD_Data) END IF @@ -426,7 +430,7 @@ SUBROUTINE ParticleReadin() IF(.NOT.RestartNullifySolution)THEN ! Use the solution in the restart file !-- read PartSource if relaxation is performed (might be needed for RestartHDG) IF (DoDeposition .AND. RelaxDeposition) THEN - CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL DatasetExists(File_ID,'DG_Source',DGSourceExists) IF(DGSourceExists)THEN IF(.NOT.InterpolateSolution)THEN! No interpolation needed, read solution directly from file @@ -482,7 +486,7 @@ SUBROUTINE ParticleReadin() END DO END IF - CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) ! ------------------------------------------------ ! NodeSourceExt (external/additional charge source terms) ! ------------------------------------------------ @@ -637,6 +641,9 @@ SUBROUTINE ParticleReadin() CALL ReadArray('ADVeloData',2,(/INT(3,IK),locnPart/),offsetnPart,2,RealArray=AD_Data) !+1 is real number of necessary vib quants for the particle END IF + + ! Radial weighting in 2D axisymmetric simulations: Cloned particles due to the time delay + IF (RadialWeighting%PerformCloning) CALL ClonesReadin() END IF ! useDSMC END IF ! PartDataExists END IF ! PartIntExits @@ -648,4 +655,242 @@ SUBROUTINE ParticleReadin() END SUBROUTINE ParticleReadin + +SUBROUTINE ClonesReadin() +!=================================================================================================================================== +! Axisymmetric 2D simulation with particle weighting: Read-in of clone particles saved during output of particle data +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_HDF5_input +USE MOD_io_hdf5 +USE MOD_TimeDisc_Vars ,ONLY: ManualTimeStep +USE MOD_Mesh_Vars ,ONLY: offsetElem, nElems +USE MOD_DSMC_Vars ,ONLY: useDSMC, CollisMode, DSMC, PolyatomMolDSMC, SpecDSMC +USE MOD_DSMC_Vars ,ONLY: RadialWeighting, ClonedParticles +USE MOD_Particle_Vars ,ONLY: nSpecies, usevMPF, Species +#if USE_LOADBALANCE +USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance +#endif /*USE_LOADBALANCE*/ +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: nDimsClone, CloneDataSize, ClonePartNum, iPart, iDelay, maxDelay, iElem, tempDelay, iPos +INTEGER(HSIZE_T), POINTER :: SizeClone(:) +REAL,ALLOCATABLE :: CloneData(:,:) +INTEGER :: iPolyatmole, MaxQuantNum, iSpec, compareDelay, MaxElecQuant +INTEGER,ALLOCATABLE :: pcount(:), VibQuantData(:,:) +REAL, ALLOCATABLE :: ElecDistriData(:,:), AD_Data(:,:) +LOGICAL :: ClonesExist,ParameterExists,ResetClones +REAL :: OldParameter +!=================================================================================================================================== +ClonesExist = .FALSE. +ParameterExists = .FALSE. +ResetClones = .FALSE. + +! Determining whether clones have been written to State file +CALL DatasetExists(File_ID,'CloneData',ClonesExist) +IF(.NOT.ClonesExist) THEN + LBWRITE(*,*) 'No clone data found! Restart without cloning.' + ResetClones = .TRUE. +END IF + +! Determining the old time step +CALL DatasetExists(File_ID,'ManualTimeStep',ParameterExists,attrib=.TRUE.,DSetName_attrib='CloneData') +IF(ParameterExists) THEN + CALL ReadAttribute(File_ID,'ManualTimeStep',1,RealScalar=OldParameter,DatasetName='CloneData') + IF(OldParameter.NE.ManualTimeStep) THEN + ResetClones = .TRUE. + LBWRITE(*,*) 'Changed timestep of read-in CloneData. Resetting the array to avoid wrong cloning due to different time steps.' + END IF +ELSE + ResetClones = .TRUE. + LBWRITE(*,*) 'Unknown timestep of read-in CloneData. Resetting the array to avoid wrong cloning due to different time steps.' +END IF +ParameterExists = .FALSE. + +! Determining the old weighting factor +CALL DatasetExists(File_ID,'WeightingFactor',ParameterExists,attrib=.TRUE.,DSetName_attrib='CloneData') +IF(ParameterExists) THEN + CALL ReadAttribute(File_ID,'WeightingFactor',1,RealScalar=OldParameter,DatasetName='CloneData') + ! Only checking the weighting factor of the first species + IF(OldParameter.NE.Species(1)%MacroParticleFactor) THEN + ResetClones = .TRUE. + LBWRITE(*,*) 'Changed weighting factor of read-in CloneData. Resetting the array.' + END IF +ELSE + ResetClones = .TRUE. + LBWRITE(*,*) 'Unknown weighting factor of read-in CloneData. Resetting the array.' +END IF +ParameterExists = .FALSE. + +! Determining the old radial weighting factor +CALL DatasetExists(File_ID,'RadialWeightingFactor',ParameterExists,attrib=.TRUE.,DSetName_attrib='CloneData') +IF(ParameterExists) THEN + CALL ReadAttribute(File_ID,'RadialWeightingFactor',1,RealScalar=OldParameter,DatasetName='CloneData') + IF(OldParameter.NE.RadialWeighting%PartScaleFactor) THEN + ResetClones = .TRUE. + LBWRITE(*,*) 'Changed radial weighting factor of read-in CloneData. Resetting the array.' + END IF +ELSE + ResetClones = .TRUE. + LBWRITE(*,*) 'Unknown radial weighting factor of read-in CloneData. Resetting the array.' +END IF + +! Reset the clones if the time step/weighting factor has changed and leave the routine (also if no CloneData was found) +IF(ResetClones) THEN + IF(RadialWeighting%CloneMode.EQ.1) THEN + RadialWeighting%CloneDelayDiff = 1 + ELSEIF (RadialWeighting%CloneMode.EQ.2) THEN + RadialWeighting%CloneDelayDiff = 0 + END IF ! RadialWeighting%CloneMode.EQ.1 + RETURN +END IF + +CALL GetDataSize(File_ID,'CloneData',nDimsClone,SizeClone) + +CloneDataSize = INT(SizeClone(1),4) +ClonePartNum = INT(SizeClone(2),4) +DEALLOCATE(SizeClone) + +! Allocate ClonedParticles array +IF(ClonePartNum.GT.RadialWeighting%CloneVecLength) THEN + RadialWeighting%CloneVecLength = ClonePartNum + 10 + SDEALLOCATE(ClonedParticles) + SELECT CASE(RadialWeighting%CloneMode) + CASE(1) + ALLOCATE(ClonedParticles(1:RadialWeighting%CloneVecLength,0:(RadialWeighting%CloneInputDelay-1))) + CASE(2) + ALLOCATE(ClonedParticles(1:RadialWeighting%CloneVecLength,0:RadialWeighting%CloneInputDelay)) + END SELECT +END IF + +IF(ClonePartNum.GT.0) THEN + ALLOCATE(CloneData(1:CloneDataSize,1:ClonePartNum)) + ASSOCIATE(ClonePartNum => INT(ClonePartNum,IK) ,& + CloneDataSize => INT(CloneDataSize,IK) ) + CALL ReadArray('CloneData',2,(/CloneDataSize,ClonePartNum/),0_IK,2,RealArray=CloneData) + END ASSOCIATE + LBWRITE(*,*) 'Read-in of cloned particles complete. Total clone number: ', ClonePartNum + ! Determing the old clone delay + maxDelay = INT(MAXVAL(CloneData(9,:))) + IF(RadialWeighting%CloneMode.EQ.1) THEN + ! Array is allocated from 0 to maxDelay + compareDelay = maxDelay + 1 + ELSE + compareDelay = maxDelay + END IF + IF(compareDelay.GT.RadialWeighting%CloneInputDelay) THEN + LBWRITE(*,*) 'Old clone delay is greater than the new delay. Old delay:', compareDelay + RadialWeighting%CloneDelayDiff = RadialWeighting%CloneInputDelay + 1 + ELSEIF(compareDelay.EQ.RadialWeighting%CloneInputDelay) THEN + LBWRITE(*,*) 'The clone delay has not been changed.' + RadialWeighting%CloneDelayDiff = RadialWeighting%CloneInputDelay + 1 + ELSE + LBWRITE(*,*) 'New clone delay is greater than the old delay. Old delay:', compareDelay + RadialWeighting%CloneDelayDiff = compareDelay + 1 + END IF + IF(RadialWeighting%CloneMode.EQ.1) THEN + tempDelay = RadialWeighting%CloneInputDelay - 1 + ELSE + tempDelay = RadialWeighting%CloneInputDelay + END IF + ALLOCATE(pcount(0:tempDelay)) + pcount(0:tempDelay) = 0 + ! Polyatomic clones: determining the size of the VibQuant array + IF (UseDSMC.AND.(DSMC%NumPolyatomMolecs.GT.0)) THEN + MaxQuantNum = 0 + DO iSpec = 1, nSpecies + IF(SpecDSMC(iSpec)%PolyatomicMol) THEN + iPolyatMole = SpecDSMC(iSpec)%SpecToPolyArray + IF (PolyatomMolDSMC(iPolyatMole)%VibDOF.GT.MaxQuantNum) MaxQuantNum = PolyatomMolDSMC(iPolyatMole)%VibDOF + END IF + END DO + ALLOCATE(VibQuantData(1:MaxQuantNum,1:ClonePartNum)) + ASSOCIATE(ClonePartNum => INT(ClonePartNum,IK),MaxQuantNum => INT(MaxQuantNum,IK)) + CALL ReadArray('CloneVibQuantData',2,(/MaxQuantNum,ClonePartNum/),0_IK,2,IntegerArray_i4=VibQuantData) + END ASSOCIATE + END IF + IF (UseDSMC.AND.(DSMC%ElectronicModel.EQ.2)) THEN + MaxElecQuant = 0 + DO iSpec = 1, nSpecies + IF (.NOT.((SpecDSMC(iSpec)%InterID.EQ.4).OR.SpecDSMC(iSpec)%FullyIonized)) THEN + IF (SpecDSMC(iSpec)%MaxElecQuant.GT.MaxElecQuant) MaxElecQuant = SpecDSMC(iSpec)%MaxElecQuant + END IF + END DO + ALLOCATE(ElecDistriData(1:MaxElecQuant,1:ClonePartNum)) + ASSOCIATE(ClonePartNum => INT(ClonePartNum,IK),MaxElecQuant => INT(MaxElecQuant,IK)) + CALL ReadArray('CloneElecDistriData',2,(/MaxElecQuant,ClonePartNum/),0_IK,2,RealArray=ElecDistriData) + END ASSOCIATE + END IF + IF (UseDSMC.AND.DSMC%DoAmbipolarDiff) THEN + ALLOCATE(AD_Data(1:3,1:ClonePartNum)) + ASSOCIATE(ClonePartNum => INT(ClonePartNum,IK)) + CALL ReadArray('CloneADVeloData',2,(/INT(3,IK),ClonePartNum/),0_IK,2,RealArray=AD_Data) + END ASSOCIATE + END IF + ! Copying particles into ClonedParticles array + DO iPart = 1, ClonePartNum + iDelay = INT(CloneData(9,iPart)) + iElem = INT(CloneData(8,iPart)) - offsetElem + IF((iElem.LE.nElems).AND.(iElem.GT.0)) THEN + IF(iDelay.LE.tempDelay) THEN + iSpec = NINT(CloneData(7,iPart)) + pcount(iDelay) = pcount(iDelay) + 1 + RadialWeighting%ClonePartNum(iDelay) = pcount(iDelay) + ClonedParticles(pcount(iDelay),iDelay)%PartState(1:6) = CloneData(1:6,iPart) + ClonedParticles(pcount(iDelay),iDelay)%Species = iSpec + ClonedParticles(pcount(iDelay),iDelay)%Element = INT(CloneData(8,iPart)) + ClonedParticles(pcount(iDelay),iDelay)%lastPartPos(1:3) = CloneData(1:3,iPart) + iPos = 9 + IF(UseDSMC) THEN + IF(CollisMode.GT.1) THEN + ClonedParticles(pcount(iDelay),iDelay)%PartStateIntEn(1:2) = CloneData(1+iPos:2+iPos,iPart) + iPos = iPos + 2 + IF(DSMC%ElectronicModel.GT.0) THEN + ClonedParticles(pcount(iDelay),iDelay)%PartStateIntEn(3)= CloneData(1+iPos,iPart) + iPos = iPos + 1 + END IF + END IF + END IF + IF (usevMPF) THEN + ClonedParticles(pcount(iDelay),iDelay)%WeightingFactor = CloneData(1+iPos,iPart) + iPos = iPos + 1 + END IF + IF (UseDSMC.AND.(DSMC%NumPolyatomMolecs.GT.0)) THEN + IF (SpecDSMC(iSpec)%PolyatomicMol) THEN + iPolyatMole = SpecDSMC(iSpec)%SpecToPolyArray + ALLOCATE(ClonedParticles(pcount(iDelay),iDelay)%VibQuants(1:PolyatomMolDSMC(iPolyatMole)%VibDOF)) + ClonedParticles(pcount(iDelay),iDelay)%VibQuants(1:PolyatomMolDSMC(iPolyatMole)%VibDOF) & + = VibQuantData(1:PolyatomMolDSMC(iPolyatMole)%VibDOF,iPart) + END IF + END IF + IF (UseDSMC.AND.(DSMC%ElectronicModel.EQ.2)) THEN + IF (.NOT.((SpecDSMC(iSpec)%InterID.EQ.4).OR.SpecDSMC(iSpec)%FullyIonized)) THEN + ALLOCATE(ClonedParticles(pcount(iDelay),iDelay)%DistriFunc(1:SpecDSMC(iSpec)%MaxElecQuant)) + ClonedParticles(pcount(iDelay),iDelay)%DistriFunc(1:SpecDSMC(iSpec)%MaxElecQuant) & + = ElecDistriData(1:SpecDSMC(iSpec)%MaxElecQuant,iPart) + END IF + END IF + IF (UseDSMC.AND.DSMC%DoAmbipolarDiff) THEN + IF (Species(iSpec)%ChargeIC.GT.0.0) THEN + ALLOCATE(ClonedParticles(pcount(iDelay),iDelay)%AmbiPolVelo(1:3)) + ClonedParticles(pcount(iDelay),iDelay)%AmbiPolVelo(1:3) = AD_Data(1:3,iPart) + END IF + END IF + END IF + END IF + END DO +ELSE + LBWRITE(*,*) 'Read-in of cloned particles complete. No clones detected.' +END IF + +END SUBROUTINE ClonesReadin + + END MODULE MOD_Particle_Readin diff --git a/src/particles/restart/particle_restart.f90 b/src/particles/restart/particle_restart.f90 index aec9ecfac..291b63b6f 100644 --- a/src/particles/restart/particle_restart.f90 +++ b/src/particles/restart/particle_restart.f90 @@ -45,10 +45,10 @@ SUBROUTINE ParticleRestart() USE MOD_Particle_Readin USE MOD_Particle_Restart_Vars ! DSMC -USE MOD_DSMC_Vars ,ONLY: UseDSMC,CollisMode,PartStateIntEn,DSMC,VibQuantsPar,PolyatomMolDSMC,SpecDSMC,RadialWeighting +USE MOD_DSMC_Vars ,ONLY: UseDSMC,CollisMode,PartStateIntEn,DSMC,VibQuantsPar,PolyatomMolDSMC,SpecDSMC USE MOD_DSMC_Vars ,ONLY: ElectronicDistriPart, AmbipolElecVelo ! Localization -USE MOD_Particle_Localization ,ONLY: LocateParticleInElement +USE MOD_Particle_Localization ,ONLY: LocateParticleInElement,SinglePointToElement USE MOD_Particle_Mesh_Tools ,ONLY: ParticleInsideQuad3D USE MOD_Particle_Mesh_Vars ,ONLY: ElemEpsOneCell USE MOD_Particle_Tracking_Vars ,ONLY: TrackingMethod,NbrOfLostParticles,CountNbrOfLostParts @@ -61,13 +61,15 @@ SUBROUTINE ParticleRestart() USE MOD_Mesh_Vars ,ONLY: offsetElem ! Particles USE MOD_HDF5_Input_Particles ,ONLY: ReadEmissionVariablesFromHDF5 -USE MOD_Part_Operations ,ONLY: RemoveAllElectrons +USE MOD_Part_Operations ,ONLY: RemoveAllElectrons, RemoveParticle USE MOD_Part_Tools ,ONLY: UpdateNextFreePosition,StoreLostParticleProperties, MergeCells USE MOD_Particle_Boundary_Vars ,ONLY: PartBound USE MOD_Particle_Vars ,ONLY: PartInt,PartData,PartState,PartSpecies,PEM,PDM,usevMPF,PartMPF,PartPosRef,SpecReset,Species USE MOD_Particle_Vars ,ONLY: DoVirtualCellMerge +USE MOD_SurfaceModel_Vars ,ONLY: nPorousBC +USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptiveBC ! Restart -USE MOD_Restart_Vars ,ONLY: DoMacroscopicRestart +USE MOD_Restart_Vars ,ONLY: DoMacroscopicRestart, MacroRestartValues ! HDG #if USE_HDG USE MOD_HDG_Vars ,ONLY: UseBRElectronFluid,BRConvertElectronsToFluid,BRConvertFluidToElectrons @@ -75,7 +77,6 @@ SUBROUTINE ParticleRestart() #endif /*USE_HDG*/ ! MPI #if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI USE MOD_Particle_Vars ,ONLY: PartDataSize #endif /*USE_MPI*/ USE MOD_Particle_Vars ,ONLY: VibQuantData,ElecDistriData,AD_Data @@ -84,7 +85,7 @@ SUBROUTINE ParticleRestart() #endif /*USE_LOADBALANCE*/ ! Rotational frame of reference USE MOD_Particle_Vars ,ONLY: UseRotRefFrame, PartVeloRotRef, RotRefFrameOmega -USE MOD_Part_Tools ,ONLY: InRotRefFrameCheck +USE MOD_Part_Tools ,ONLY: InRotRefFrameCheck, IncreaseMaxParticleNumber ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -112,14 +113,14 @@ SUBROUTINE ParticleRestart() INTEGER,ALLOCATABLE :: IndexOfFoundParticles(:),CompleteIndexOfFoundParticles(:) INTEGER :: CompleteNbrOfLost,CompleteNbrOfFound,CompleteNbrOfDuplicate REAL, ALLOCATABLE :: RecBuff(:,:) -INTEGER :: TotalNbrOfMissingParticles(0:PartMPI%nProcs-1), Displace(0:PartMPI%nProcs-1),CurrentPartNum -INTEGER :: OffsetTotalNbrOfMissingParticles(0:PartMPI%nProcs-1) -INTEGER :: NbrOfFoundParts, RecCount(0:PartMPI%nProcs-1) +INTEGER :: TotalNbrOfMissingParticles(0:nProcessors-1), Displace(0:nProcessors-1),CurrentPartNum +INTEGER :: OffsetTotalNbrOfMissingParticles(0:nProcessors-1) +INTEGER :: NbrOfFoundParts, RecCount(0:nProcessors-1) INTEGER, ALLOCATABLE :: SendBuffPoly(:), RecBuffPoly(:) REAL, ALLOCATABLE :: SendBuffAmbi(:), RecBuffAmbi(:), SendBuffElec(:), RecBuffElec(:) -INTEGER :: LostPartsPoly(0:PartMPI%nProcs-1), DisplacePoly(0:PartMPI%nProcs-1) -INTEGER :: LostPartsElec(0:PartMPI%nProcs-1), DisplaceElec(0:PartMPI%nProcs-1) -INTEGER :: LostPartsAmbi(0:PartMPI%nProcs-1), DisplaceAmbi(0:PartMPI%nProcs-1) +INTEGER :: LostPartsPoly(0:nProcessors-1), DisplacePoly(0:nProcessors-1) +INTEGER :: LostPartsElec(0:nProcessors-1), DisplaceElec(0:nProcessors-1) +INTEGER :: LostPartsAmbi(0:nProcessors-1), DisplaceAmbi(0:nProcessors-1) INTEGER :: iProc #endif /*USE_MPI*/ !=================================================================================================================================== @@ -137,6 +138,7 @@ SUBROUTINE ParticleRestart() LastElemInd = offsetElem+PP_nElems locnPart = PartInt(ELEM_LastPartInd,LastElemInd)-PartInt(ELEM_FirstPartInd,FirstElemInd) offsetnPart = PartInt(ELEM_FirstPartInd,FirstElemInd) + CALL IncreaseMaxParticleNumber(INT(locnPart)) DO iLoop = 1_IK,locnPart ! Sanity check: SpecID > 0 @@ -279,17 +281,18 @@ SUBROUTINE ParticleRestart() SDEALLOCATE(MapPartDataToReadin) PDM%ParticleVecLength = PDM%ParticleVecLength + iPart +#ifdef CODE_ANALYZE + IF(PDM%ParticleVecLength.GT.PDM%maxParticleNumber) CALL Abort(__STAMP__,'PDM%ParticleVeclength exceeds PDM%maxParticleNumber, Difference:',IntInfoOpt=PDM%ParticleVeclength-PDM%maxParticleNumber) + DO iPart=PDM%ParticleVecLength+1,PDM%maxParticleNumber + IF (PDM%ParticleInside(iPart)) THEN + IPWRITE(*,*) iPart,PDM%ParticleVecLength,PDM%maxParticleNumber + CALL Abort(__STAMP__,'Particle outside PDM%ParticleVeclength',IntInfoOpt=iPart) + END IF + END DO +#endif CALL UpdateNextFreePosition() LBWRITE(UNIT_stdOut,*)' DONE!' - ! if ParticleVecLength GT maxParticleNumber: Stop - IF (PDM%ParticleVecLength.GT.PDM%maxParticleNumber) THEN - SWRITE (UNIT_stdOut,*) "PDM%ParticleVecLength =", PDM%ParticleVecLength - SWRITE (UNIT_stdOut,*) "PDM%maxParticleNumber =", PDM%maxParticleNumber - CALL abort(__STAMP__& - ,' Number of Particles in Restart file is higher than MaxParticleNumber! Increase MaxParticleNumber!') - END IF ! PDM%ParticleVecLength.GT.PDM%maxParticleNumber - ! Since the elementside-local node number are NOT persistant and dependent on the location ! of the MPI borders, all particle-element mappings need to be checked after a restart ! Step 1: Identify particles that are not in the element in which they were before the restart @@ -308,10 +311,15 @@ SUBROUTINE ParticleRestart() ! Particle not in correct element, try to find them within MyProc IF (.NOT.InElementCheck) THEN NbrOfMissingParticles = NbrOfMissingParticles + 1 - CALL LocateParticleInElement(iPart,doHALO=.FALSE.) + PEM%GlobalElemID(iPart) = SinglePointToElement(PartState(1:3,iPart),doHALO=.FALSE.) ! Particle not found within MyProc - IF (.NOT.PDM%ParticleInside(iPart)) THEN + IF (PEM%GlobalElemID(iPart).GT.0) THEN + PEM%LastGlobalElemID(iPart) = PEM%GlobalElemID(iPart) + PDM%ParticleInside(iPart)=.TRUE. + IF(TrackingMethod.EQ.REFMAPPING) CALL GetPositionInRefElem(PartState(1:3,iPart),PartPosRef(1:3,iPart),PEM%GlobalElemID(iPart)) + ELSE + PDM%ParticleInside(iPart)=.FALSE. NbrOfLostParticles = NbrOfLostParticles + 1 #if !(USE_MPI) IF (CountNbrOfLostParts) CALL StoreLostParticleProperties(iPart, PEM%GlobalElemID(iPart), UsePartState_opt=.TRUE.) @@ -336,8 +344,6 @@ SUBROUTINE ParticleRestart() CounterAmbi = CounterAmbi + 3 END IF END IF ! useDSMC - ELSE - PEM%LastGlobalElemID(iPart) = PEM%GlobalElemID(iPart) END IF END IF END DO ! iPart = 1,PDM%ParticleVecLength @@ -356,10 +362,15 @@ SUBROUTINE ParticleRestart() ! Particle not in correct element, try to find them within MyProc IF (.NOT.InElementCheck) THEN NbrOfMissingParticles = NbrOfMissingParticles + 1 - CALL LocateParticleInElement(iPart,doHALO=.FALSE.) + PEM%GlobalElemID(iPart) = SinglePointToElement(PartState(1:3,iPart),doHALO=.FALSE.) ! Particle not found within MyProc - IF (.NOT.PDM%ParticleInside(iPart)) THEN + IF (PEM%GlobalElemID(iPart).GT.0) THEN + PEM%LastGlobalElemID(iPart) = PEM%GlobalElemID(iPart) + PDM%ParticleInside(iPart)=.TRUE. + IF(TrackingMethod.EQ.REFMAPPING) CALL GetPositionInRefElem(PartState(1:3,iPart),PartPosRef(1:3,iPart),PEM%GlobalElemID(iPart)) + ELSE + PDM%ParticleInside(iPart)=.FALSE. NbrOfLostParticles = NbrOfLostParticles + 1 #if !(USE_MPI) IF (CountNbrOfLostParts) CALL StoreLostParticleProperties(iPart, PEM%GlobalElemID(iPart), UsePartState_opt=.TRUE.) @@ -384,8 +395,6 @@ SUBROUTINE ParticleRestart() CounterAmbi = CounterAmbi + 3 END IF END IF ! useDSMC - ELSE - PEM%LastGlobalElemID(iPart) = PEM%GlobalElemID(iPart) END IF ! .NOT.PDM%ParticleInside(iPart) END IF ! .NOT.InElementCheck END DO ! iPart = 1,PDM%ParticleVecLength @@ -404,10 +413,15 @@ SUBROUTINE ParticleRestart() ! Particle not in correct element, try to find them within MyProc IF (.NOT.InElementCheck) THEN NbrOfMissingParticles = NbrOfMissingParticles + 1 - CALL LocateParticleInElement(iPart,doHALO=.FALSE.) + PEM%GlobalElemID(iPart) = SinglePointToElement(PartState(1:3,iPart),doHALO=.FALSE.) ! Particle not found within MyProc - IF (.NOT.PDM%ParticleInside(iPart)) THEN + IF (PEM%GlobalElemID(iPart).GT.0) THEN + PEM%LastGlobalElemID(iPart) = PEM%GlobalElemID(iPart) + PDM%ParticleInside(iPart)=.TRUE. + IF(TrackingMethod.EQ.REFMAPPING) CALL GetPositionInRefElem(PartState(1:3,iPart),PartPosRef(1:3,iPart),PEM%GlobalElemID(iPart)) + ELSE + PDM%ParticleInside(iPart)=.FALSE. NbrOfLostParticles = NbrOfLostParticles + 1 #if !(USE_MPI) IF (CountNbrOfLostParts) CALL StoreLostParticleProperties(iPart, PEM%GlobalElemID(iPart), UsePartState_opt=.TRUE.) @@ -433,8 +447,6 @@ SUBROUTINE ParticleRestart() END IF END IF ! useDSMC PartPosRef(1:3,iPart) = -888. - ELSE - PEM%LastGlobalElemID(iPart) = PEM%GlobalElemID(iPart) END IF END IF END DO ! iPart = 1,PDM%ParticleVecLength @@ -444,12 +456,12 @@ SUBROUTINE ParticleRestart() ! Step 2: All particles that are not found within MyProc need to be communicated to the others and located there ! Combine number of lost particles of all processes and allocate variables ! Note: Particles that are lost on MyProc are also searched for here again - CALL MPI_ALLGATHER(NbrOfLostParticles, 1, MPI_INTEGER, TotalNbrOfMissingParticles, 1, MPI_INTEGER, PartMPI%COMM, IERROR) + CALL MPI_ALLGATHER(NbrOfLostParticles, 1, MPI_INTEGER, TotalNbrOfMissingParticles, 1, MPI_INTEGER, MPI_COMM_PICLAS, IERROR) NbrOfLostParticles=0 IF (useDSMC) THEN - IF (DSMC%NumPolyatomMolecs.GT.0) CALL MPI_ALLGATHER(CounterPoly, 1, MPI_INTEGER, LostPartsPoly, 1, MPI_INTEGER, PartMPI%COMM, IERROR) - IF (DSMC%ElectronicModel.EQ.2) CALL MPI_ALLGATHER(CounterElec, 1, MPI_INTEGER, LostPartsElec, 1, MPI_INTEGER, PartMPI%COMM, IERROR) - IF (DSMC%DoAmbipolarDiff) CALL MPI_ALLGATHER(CounterAmbi, 1, MPI_INTEGER, LostPartsAmbi, 1, MPI_INTEGER, PartMPI%COMM, IERROR) + IF (DSMC%NumPolyatomMolecs.GT.0) CALL MPI_ALLGATHER(CounterPoly, 1, MPI_INTEGER, LostPartsPoly, 1, MPI_INTEGER, MPI_COMM_PICLAS, IERROR) + IF (DSMC%ElectronicModel.EQ.2) CALL MPI_ALLGATHER(CounterElec, 1, MPI_INTEGER, LostPartsElec, 1, MPI_INTEGER, MPI_COMM_PICLAS, IERROR) + IF (DSMC%DoAmbipolarDiff) CALL MPI_ALLGATHER(CounterAmbi, 1, MPI_INTEGER, LostPartsAmbi, 1, MPI_INTEGER, MPI_COMM_PICLAS, IERROR) END IF ! useDSMC !TotalNbrOfMissingParticlesSum = SUM(INT(TotalNbrOfMissingParticles,8)) @@ -460,9 +472,9 @@ SUBROUTINE ParticleRestart() ! Set offsets OffsetTotalNbrOfMissingParticles(0) = 0 - DO iProc = 1, PartMPI%nProcs-1 + DO iProc = 1, nProcessors-1 OffsetTotalNbrOfMissingParticles(iProc) = OffsetTotalNbrOfMissingParticles(iProc-1) + TotalNbrOfMissingParticles(iProc-1) - END DO ! iProc = 0, PartMPI%nProcs-1 + END DO ! iProc = 0, nProcessors-1 ALLOCATE(RecBuff(PartDataSize,1:TotalNbrOfMissingParticlesSum)) IF (useDSMC) THEN @@ -484,7 +496,7 @@ SUBROUTINE ParticleRestart() END IF ! useDSMC ! Fill SendBuffer - NbrOfMissingParticles = OffsetTotalNbrOfMissingParticles(PartMPI%MyRank) + 1 + NbrOfMissingParticles = OffsetTotalNbrOfMissingParticles(myRank) + 1 CounterPoly = 0 CounterAmbi = 0 CounterElec = 0 @@ -550,7 +562,7 @@ SUBROUTINE ParticleRestart() CounterElec = 0 CounterAmbi = 0 - DO iProc = 0, PartMPI%nProcs-1 + DO iProc = 0, nProcessors-1 RecCount(iProc) = TotalNbrOfMissingParticles(iProc) Displace(iProc) = NbrOfMissingParticles NbrOfMissingParticles = NbrOfMissingParticles + TotalNbrOfMissingParticles(iProc) @@ -572,7 +584,7 @@ SUBROUTINE ParticleRestart() CounterAmbi = CounterAmbi + LostPartsAmbi(iProc) END IF END IF ! useDSMC - END DO ! iProc = 0, PartMPI%nProcs-1 + END DO ! iProc = 0, nProcessors-1 CALL MPI_ALLGATHERV( MPI_IN_PLACE & , 0 & @@ -581,19 +593,19 @@ SUBROUTINE ParticleRestart() , PartDataSize*TotalNbrOfMissingParticles(:) & , PartDataSize*OffsetTotalNbrOfMissingParticles(:) & , MPI_DOUBLE_PRECISION & - , PartMPI%COMM & + , MPI_COMM_PICLAS & , IERROR) IF (useDSMC) THEN ! Polyatomic - IF (DSMC%NumPolyatomMolecs.GT.0) CALL MPI_ALLGATHERV(SendBuffPoly, LostPartsPoly(PartMPI%MyRank), MPI_INTEGER, & - RecBuffPoly, LostPartsPoly, DisplacePoly, MPI_INTEGER, PartMPI%COMM, IERROR) + IF (DSMC%NumPolyatomMolecs.GT.0) CALL MPI_ALLGATHERV(SendBuffPoly, LostPartsPoly(myRank), MPI_INTEGER, & + RecBuffPoly, LostPartsPoly, DisplacePoly, MPI_INTEGER, MPI_COMM_PICLAS, IERROR) ! Electronic - IF (DSMC%ElectronicModel.EQ.2) CALL MPI_ALLGATHERV(SendBuffElec, LostPartsElec(PartMPI%MyRank), MPI_INTEGER, & - RecBuffElec, LostPartsElec, DisplaceElec, MPI_DOUBLE_PRECISION, PartMPI%COMM, IERROR) + IF (DSMC%ElectronicModel.EQ.2) CALL MPI_ALLGATHERV(SendBuffElec, LostPartsElec(myRank), MPI_INTEGER, & + RecBuffElec, LostPartsElec, DisplaceElec, MPI_DOUBLE_PRECISION, MPI_COMM_PICLAS, IERROR) ! Ambipolar Diffusion - IF (DSMC%DoAmbipolarDiff) CALL MPI_ALLGATHERV(SendBuffAmbi, LostPartsAmbi(PartMPI%MyRank), MPI_INTEGER, & - RecBuffAmbi, LostPartsAmbi, DisplaceAmbi, MPI_DOUBLE_PRECISION, PartMPI%COMM, IERROR) + IF (DSMC%DoAmbipolarDiff) CALL MPI_ALLGATHERV(SendBuffAmbi, LostPartsAmbi(myRank), MPI_INTEGER, & + RecBuffAmbi, LostPartsAmbi, DisplaceAmbi, MPI_DOUBLE_PRECISION, MPI_COMM_PICLAS, IERROR) END IF ! Keep track which particles are found on the current proc @@ -622,8 +634,8 @@ SUBROUTINE ParticleRestart() ! Do not search particles twice: Skip my own particles, because these have already been searched for before they are ! sent to all other procs - ASSOCIATE( myFirst => OffsetTotalNbrOfMissingParticles(PartMPI%MyRank) + 1 ,& - myLast => OffsetTotalNbrOfMissingParticles(PartMPI%MyRank) + TotalNbrOfMissingParticles(PartMPI%MyRank)) + ASSOCIATE( myFirst => OffsetTotalNbrOfMissingParticles(myRank) + 1 ,& + myLast => OffsetTotalNbrOfMissingParticles(myRank) + TotalNbrOfMissingParticles(myRank)) IF((iPart.GE.myFirst).AND.(iPart.LE.myLast))THEN IndexOfFoundParticles(iPart) = 0 CYCLE @@ -631,10 +643,13 @@ SUBROUTINE ParticleRestart() END ASSOCIATE PartState( 1:6,CurrentPartNum) = RecBuff(1:6,iPart) - PDM%ParticleInside(CurrentPartNum) = .true. - CALL LocateParticleInElement(CurrentPartNum,doHALO=.FALSE.) - IF (PDM%ParticleInside(CurrentPartNum)) THEN + PEM%GlobalElemID(CurrentPartNum) = SinglePointToElement(PartState(1:3,CurrentPartNum),doHALO=.FALSE.) + + IF (PEM%GlobalElemID(CurrentPartNum).GT.0) THEN + PEM%LastGlobalElemID(CurrentPartNum) = PEM%GlobalElemID(CurrentPartNum) + PDM%ParticleInside(CurrentPartNum)=.TRUE. + IF(TrackingMethod.EQ.REFMAPPING) CALL GetPositionInRefElem(PartState(1:3,CurrentPartNum),PartPosRef(1:3,CurrentPartNum),PEM%GlobalElemID(iPart)) IndexOfFoundParticles(iPart) = 1 PEM%LastGlobalElemID(CurrentPartNum) = PEM%GlobalElemID(CurrentPartNum) @@ -706,6 +721,7 @@ SUBROUTINE ParticleRestart() CurrentPartNum = CurrentPartNum + 1 ELSE ! Lost + PDM%ParticleInside(iPart)=.FALSE. IndexOfFoundParticles(iPart) = 0 END IF @@ -718,12 +734,22 @@ SUBROUTINE ParticleRestart() END DO ! iPart = 1, TotalNbrOfMissingParticlesSum PDM%ParticleVecLength = PDM%ParticleVecLength + NbrOfFoundParts +#ifdef CODE_ANALYZE + IF(PDM%ParticleVecLength.GT.PDM%maxParticleNumber) CALL Abort(__STAMP__,'PDM%ParticleVeclength exceeds PDM%maxParticleNumber, Difference:',IntInfoOpt=PDM%ParticleVeclength-PDM%maxParticleNumber) + DO iPart=PDM%ParticleVecLength+1,PDM%maxParticleNumber + IF (PDM%ParticleInside(iPart)) THEN + IPWRITE(*,*) iPart,PDM%ParticleVecLength,PDM%maxParticleNumber + CALL Abort(__STAMP__,'Particle outside PDM%ParticleVeclength',IntInfoOpt=iPart) + END IF + END DO +#endif + ! IF(PDM%ParticleVecLength.GT.PDM%maxParticleNumber) CALL IncreaseMaxParticleNumber(PDM%ParticleVecLength*CEILING(1+0.5*PDM%MaxPartNumIncrease)-PDM%maxParticleNumber) ! Combine number of found particles to make sure none are lost completely or found twice IF(MPIroot)THEN - CALL MPI_REDUCE(IndexOfFoundParticles,CompleteIndexOfFoundParticles,TotalNbrOfMissingParticlesSum,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM,IERROR) + CALL MPI_REDUCE(IndexOfFoundParticles,CompleteIndexOfFoundParticles,TotalNbrOfMissingParticlesSum,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) ELSE - CALL MPI_REDUCE(IndexOfFoundParticles,0 ,TotalNbrOfMissingParticlesSum,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM,IERROR) + CALL MPI_REDUCE(IndexOfFoundParticles,0 ,TotalNbrOfMissingParticlesSum,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) END IF CompleteNbrOfFound = 0 @@ -754,6 +780,7 @@ SUBROUTINE ParticleRestart() CALL StoreLostParticleProperties(CurrentPartNum, PEM%GlobalElemID(CurrentPartNum), & UsePartState_opt=.TRUE., PartMissingType_opt=CompleteIndexOfFoundParticles(iPart)) + CALL RemoveParticle(CurrentPartNum) END IF ! CountNbrOfLostParts END DO @@ -766,7 +793,7 @@ SUBROUTINE ParticleRestart() DEALLOCATE(CompleteIndexOfFoundParticles) END IF ! MPIRoot - CALL MPI_BCAST(NbrOfLostParticlesTotal,1,MPI_INTEGER,0,MPI_COMM_WORLD,iError) + CALL MPI_BCAST(NbrOfLostParticlesTotal,1,MPI_INTEGER,0,MPI_COMM_PICLAS,iError) NbrOfLostParticlesTotal_old = NbrOfLostParticlesTotal END IF ! TotalNbrOfMissingParticlesSum.GT.0 @@ -783,9 +810,6 @@ SUBROUTINE ParticleRestart() #endif /*USE_MPI*/ CALL UpdateNextFreePosition() - - ! Read-in the stored cloned particles - IF (RadialWeighting%PerformCloning) CALL RestartClones() ELSE ! not PartIntExists SWRITE(UNIT_stdOut,*)'PartInt does not exists in restart file' END IF ! PartIntExists @@ -797,6 +821,9 @@ SUBROUTINE ParticleRestart() ! Read-in the cell-local wall temperature IF (ANY(PartBound%UseAdaptedWallTemp)) CALL RestartAdaptiveWallTemp() +! Read-in of adaptive BC sampling values +IF(UseAdaptiveBC.OR.nPorousBC.GT.0) CALL RestartAdaptiveBCSampling() + #if USE_HDG ! Remove electron species when using BR electron fluid model IF(UseBRElectronFluid.AND.BRConvertElectronsToFluid) CALL RemoveAllElectrons() @@ -815,193 +842,10 @@ SUBROUTINE ParticleRestart() IF(BRConvertFluidToElectrons) CALL CreateElectronsFromBRFluid(.TRUE.) #endif /*USE_HDG*/ -END SUBROUTINE ParticleRestart - - -SUBROUTINE RestartClones() -!=================================================================================================================================== -! Axisymmetric 2D simulation with particle weighting: Read-in of clone particles saved during output of particle data -!=================================================================================================================================== -! MODULES -USE MOD_Globals -USE MOD_HDF5_input -USE MOD_io_hdf5 -USE MOD_Mesh_Vars ,ONLY: offsetElem, nElems -USE MOD_DSMC_Vars ,ONLY: useDSMC, CollisMode, DSMC, PolyatomMolDSMC, SpecDSMC -USE MOD_DSMC_Vars ,ONLY: RadialWeighting, ClonedParticles -USE MOD_Particle_Vars ,ONLY: nSpecies, usevMPF, Species -#if USE_LOADBALANCE -USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance -#endif /*USE_LOADBALANCE*/ -! IMPLICIT VARIABLE HANDLING -IMPLICIT NONE -!----------------------------------------------------------------------------------------------------------------------------------- -! INPUT VARIABLES -!----------------------------------------------------------------------------------------------------------------------------------- -! OUTPUT VARIABLES -!----------------------------------------------------------------------------------------------------------------------------------- -! LOCAL VARIABLES -INTEGER :: nDimsClone, CloneDataSize, ClonePartNum, iPart, iDelay, maxDelay, iElem, tempDelay -INTEGER(HSIZE_T), POINTER :: SizeClone(:) -REAL,ALLOCATABLE :: CloneData(:,:) -INTEGER :: iPolyatmole, MaxQuantNum, iSpec, compareDelay, MaxElecQuant -INTEGER,ALLOCATABLE :: pcount(:), VibQuantData(:,:) -REAL, ALLOCATABLE :: ElecDistriData(:,:), AD_Data(:,:) -LOGICAL :: CloneExists -!=================================================================================================================================== - -CALL DatasetExists(File_ID,'CloneData',CloneExists) -IF(.NOT.CloneExists) THEN - LBWRITE(*,*) 'No clone data found! Restart without cloning.' - IF(RadialWeighting%CloneMode.EQ.1) THEN - RadialWeighting%CloneDelayDiff = 1 - ELSEIF (RadialWeighting%CloneMode.EQ.2) THEN - RadialWeighting%CloneDelayDiff = 0 - END IF ! RadialWeighting%CloneMode.EQ.1 - RETURN -END IF ! CloneExists - -CALL GetDataSize(File_ID,'CloneData',nDimsClone,SizeClone) - -CloneDataSize = INT(SizeClone(1),4) -ClonePartNum = INT(SizeClone(2),4) -DEALLOCATE(SizeClone) - -IF(ClonePartNum.GT.0) THEN - ALLOCATE(CloneData(1:CloneDataSize,1:ClonePartNum)) - ASSOCIATE(ClonePartNum => INT(ClonePartNum,IK) ,& - CloneDataSize => INT(CloneDataSize,IK) ) - CALL ReadArray('CloneData',2,(/CloneDataSize,ClonePartNum/),0_IK,2,RealArray=CloneData) - END ASSOCIATE - LBWRITE(*,*) 'Read-in of cloned particles complete. Total clone number: ', ClonePartNum - ! Determing the old clone delay - maxDelay = INT(MAXVAL(CloneData(9,:))) - IF(RadialWeighting%CloneMode.EQ.1) THEN - ! Array is allocated from 0 to maxDelay - compareDelay = maxDelay + 1 - ELSE - compareDelay = maxDelay - END IF - IF(compareDelay.GT.RadialWeighting%CloneInputDelay) THEN - LBWRITE(*,*) 'Old clone delay is greater than the new delay. Old delay:', compareDelay - RadialWeighting%CloneDelayDiff = RadialWeighting%CloneInputDelay + 1 - ELSEIF(compareDelay.EQ.RadialWeighting%CloneInputDelay) THEN - LBWRITE(*,*) 'The clone delay has not been changed.' - RadialWeighting%CloneDelayDiff = RadialWeighting%CloneInputDelay + 1 - ELSE - LBWRITE(*,*) 'New clone delay is greater than the old delay. Old delay:', compareDelay - RadialWeighting%CloneDelayDiff = compareDelay + 1 - END IF - IF(RadialWeighting%CloneMode.EQ.1) THEN - tempDelay = RadialWeighting%CloneInputDelay - 1 - ELSE - tempDelay = RadialWeighting%CloneInputDelay - END IF - ALLOCATE(pcount(0:tempDelay)) - pcount(0:tempDelay) = 0 - ! Polyatomic clones: determining the size of the VibQuant array - IF (UseDSMC.AND.(DSMC%NumPolyatomMolecs.GT.0)) THEN - MaxQuantNum = 0 - DO iSpec = 1, nSpecies - IF(SpecDSMC(iSpec)%PolyatomicMol) THEN - iPolyatMole = SpecDSMC(iSpec)%SpecToPolyArray - IF (PolyatomMolDSMC(iPolyatMole)%VibDOF.GT.MaxQuantNum) MaxQuantNum = PolyatomMolDSMC(iPolyatMole)%VibDOF - END IF - END DO - ALLOCATE(VibQuantData(1:MaxQuantNum,1:ClonePartNum)) - ASSOCIATE(ClonePartNum => INT(ClonePartNum,IK),MaxQuantNum => INT(MaxQuantNum,IK)) - CALL ReadArray('CloneVibQuantData',2,(/MaxQuantNum,ClonePartNum/),0_IK,2,IntegerArray_i4=VibQuantData) - END ASSOCIATE - END IF - IF (UseDSMC.AND.(DSMC%ElectronicModel.EQ.2)) THEN - MaxElecQuant = 0 - DO iSpec = 1, nSpecies - IF (.NOT.((SpecDSMC(iSpec)%InterID.EQ.4).OR.SpecDSMC(iSpec)%FullyIonized)) THEN - IF (SpecDSMC(iSpec)%MaxElecQuant.GT.MaxElecQuant) MaxElecQuant = SpecDSMC(iSpec)%MaxElecQuant - END IF - END DO - ALLOCATE(ElecDistriData(1:MaxElecQuant,1:ClonePartNum)) - ASSOCIATE(ClonePartNum => INT(ClonePartNum,IK),MaxElecQuant => INT(MaxElecQuant,IK)) - CALL ReadArray('CloneElecDistriData',2,(/MaxElecQuant,ClonePartNum/),0_IK,2,RealArray=ElecDistriData) - END ASSOCIATE - END IF - IF (UseDSMC.AND.DSMC%DoAmbipolarDiff) THEN - ALLOCATE(AD_Data(1:3,1:ClonePartNum)) - ASSOCIATE(ClonePartNum => INT(ClonePartNum,IK)) - CALL ReadArray('CloneADVeloData',2,(/INT(3,IK),ClonePartNum/),0_IK,2,RealArray=AD_Data) - END ASSOCIATE - END IF - ! Copying particles into ClonedParticles array - DO iPart = 1, ClonePartNum - iDelay = INT(CloneData(9,iPart)) - iElem = INT(CloneData(8,iPart)) - offsetElem - IF((iElem.LE.nElems).AND.(iElem.GT.0)) THEN - IF(iDelay.LE.tempDelay) THEN - pcount(iDelay) = pcount(iDelay) + 1 - RadialWeighting%ClonePartNum(iDelay) = pcount(iDelay) - ClonedParticles(pcount(iDelay),iDelay)%PartState(1) = CloneData(1,iPart) - ClonedParticles(pcount(iDelay),iDelay)%PartState(2) = CloneData(2,iPart) - ClonedParticles(pcount(iDelay),iDelay)%PartState(3) = CloneData(3,iPart) - ClonedParticles(pcount(iDelay),iDelay)%PartState(4) = CloneData(4,iPart) - ClonedParticles(pcount(iDelay),iDelay)%PartState(5) = CloneData(5,iPart) - ClonedParticles(pcount(iDelay),iDelay)%PartState(6) = CloneData(6,iPart) - ClonedParticles(pcount(iDelay),iDelay)%Species = INT(CloneData(7,iPart)) - ClonedParticles(pcount(iDelay),iDelay)%Element = INT(CloneData(8,iPart)) - ClonedParticles(pcount(iDelay),iDelay)%lastPartPos(1:3) = CloneData(1:3,iPart) - IF (UseDSMC) THEN - IF ((CollisMode.GT.1).AND.(usevMPF) .AND. (DSMC%ElectronicModel.GT.0) ) THEN - ClonedParticles(pcount(iDelay),iDelay)%PartStateIntEn(1) = CloneData(10,iPart) - ClonedParticles(pcount(iDelay),iDelay)%PartStateIntEn(2) = CloneData(11,iPart) - ClonedParticles(pcount(iDelay),iDelay)%PartStateIntEn(3) = CloneData(12,iPart) - ClonedParticles(pcount(iDelay),iDelay)%WeightingFactor = CloneData(13,iPart) - ELSE IF ( (CollisMode .GT. 1) .AND. (usevMPF) ) THEN - ClonedParticles(pcount(iDelay),iDelay)%PartStateIntEn(1) = CloneData(10,iPart) - ClonedParticles(pcount(iDelay),iDelay)%PartStateIntEn(2) = CloneData(11,iPart) - ClonedParticles(pcount(iDelay),iDelay)%WeightingFactor = CloneData(12,iPart) - ELSE IF ( (CollisMode .GT. 1) .AND. (DSMC%ElectronicModel.GT.0) ) THEN - ClonedParticles(pcount(iDelay),iDelay)%PartStateIntEn(1) = CloneData(10,iPart) - ClonedParticles(pcount(iDelay),iDelay)%PartStateIntEn(2) = CloneData(11,iPart) - ClonedParticles(pcount(iDelay),iDelay)%PartStateIntEn(3) = CloneData(12,iPart) - ELSE IF (CollisMode.GT.1) THEN - ClonedParticles(pcount(iDelay),iDelay)%PartStateIntEn(1) = CloneData(10,iPart) - ClonedParticles(pcount(iDelay),iDelay)%PartStateIntEn(2) = CloneData(11,iPart) - ELSE IF (usevMPF) THEN - ClonedParticles(pcount(iDelay),iDelay)%WeightingFactor = CloneData(10,iPart) - END IF - ELSE IF (usevMPF) THEN - ClonedParticles(pcount(iDelay),iDelay)%WeightingFactor = CloneData(10,iPart) - END IF - IF (UseDSMC.AND.(DSMC%NumPolyatomMolecs.GT.0)) THEN - IF (SpecDSMC(ClonedParticles(pcount(iDelay),iDelay)%Species)%PolyatomicMol) THEN - iPolyatMole = SpecDSMC(ClonedParticles(pcount(iDelay),iDelay)%Species)%SpecToPolyArray - ALLOCATE(ClonedParticles(pcount(iDelay),iDelay)%VibQuants(1:PolyatomMolDSMC(iPolyatMole)%VibDOF)) - ClonedParticles(pcount(iDelay),iDelay)%VibQuants(1:PolyatomMolDSMC(iPolyatMole)%VibDOF) & - = VibQuantData(1:PolyatomMolDSMC(iPolyatMole)%VibDOF,iPart) - END IF - END IF - IF (UseDSMC.AND.(DSMC%ElectronicModel.EQ.2)) THEN - IF (.NOT.((SpecDSMC(ClonedParticles(pcount(iDelay),iDelay)%Species)%InterID.EQ.4) & - .OR.SpecDSMC(ClonedParticles(pcount(iDelay),iDelay)%Species)%FullyIonized)) THEN - ALLOCATE(ClonedParticles(pcount(iDelay),iDelay)%DistriFunc( & - 1:SpecDSMC(ClonedParticles(pcount(iDelay),iDelay)%Species)%MaxElecQuant)) - ClonedParticles(pcount(iDelay),iDelay)%DistriFunc(1:SpecDSMC(ClonedParticles(pcount(iDelay),iDelay)%Species)%MaxElecQuant) & - = ElecDistriData(1:SpecDSMC(ClonedParticles(pcount(iDelay),iDelay)%Species)%MaxElecQuant,iPart) - END IF - END IF - IF (UseDSMC.AND.DSMC%DoAmbipolarDiff) THEN - IF (Species(ClonedParticles(pcount(iDelay),iDelay)%Species)%ChargeIC.GT.0.0) THEN - ALLOCATE(ClonedParticles(pcount(iDelay),iDelay)%AmbiPolVelo(1:3)) - ClonedParticles(pcount(iDelay),iDelay)%AmbiPolVelo(1:3) = AD_Data(1:3,iPart) - END IF - END IF - END IF - END IF - END DO -ELSE - LBWRITE(*,*) 'Read-in of cloned particles complete. No clones detected.' -END IF +! Deallocate the read-in macroscopic values (might have been utilized in RestartAdaptiveBCSampling) +SDEALLOCATE(MacroRestartValues) -END SUBROUTINE RestartClones +END SUBROUTINE ParticleRestart SUBROUTINE RestartAdaptiveWallTemp() @@ -1012,7 +856,8 @@ SUBROUTINE RestartAdaptiveWallTemp() USE MOD_Globals USE MOD_HDF5_input USE MOD_io_hdf5 -USE MOD_Particle_Boundary_Vars ,ONLY: nSurfSample, nSurfTotalSides +USE MOD_Restart_Vars ,ONLY: RestartFile +USE MOD_Particle_Boundary_Vars ,ONLY: nSurfSample, nGlobalSurfSides USE MOD_Particle_Boundary_Vars ,ONLY: BoundaryWallTemp, GlobalSide2SurfSide #if USE_MPI USE MOD_MPI_Shared @@ -1033,53 +878,57 @@ SUBROUTINE RestartAdaptiveWallTemp() LOGICAL :: AdaptiveWallTempExists !=================================================================================================================================== -CALL DatasetExists(File_ID,'AdaptiveBoundaryWallTemp',AdaptiveWallTempExists) -IF (.NOT.AdaptiveWallTempExists) THEN - SWRITE(*,*) 'No side-local temperature found. The wall temperature will be adapted during the next macroscopic output.' - RETURN -END IF +! Leave routine if no surface sides have been defined in the domain +IF (nGlobalSurfSides.EQ.0) RETURN -CALL DatasetExists(File_ID,'AdaptiveBoundaryGlobalSideIndx',AdaptiveWallTempExists) -IF (.NOT.AdaptiveWallTempExists) THEN - CALL Abort(__STAMP__,& - 'ERROR during Restart: AdaptiveBoundaryWallTemp was found in the restart file but not the GlobalSideIndx array!') +#if USE_MPI +! Only the surface leaders open the file +IF (MPI_COMM_LEADERS_SURF.NE.MPI_COMM_NULL) THEN + CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_LEADERS_SURF) END IF +#else +CALL OpenDataFile(RestartFile,create=.FALSE.,single=.TRUE.,readOnly=.TRUE.) +#endif -IF (nSurfTotalSides.EQ.0) RETURN - -ALLOCATE(tmpGlobalSideInx(nSurfTotalSides), & - tmpWallTemp(nSurfSample,nSurfSample,nSurfTotalSides)) ! Associate construct for integer KIND=8 possibility #if USE_MPI -! Return if not a sampling leader +! Only the surface leaders read the array IF (MPI_COMM_LEADERS_SURF.NE.MPI_COMM_NULL) THEN #endif - ASSOCIATE (& - nSurfSample => INT(nSurfSample,IK) , & - nGlobalSides => INT(nSurfTotalSides,IK)) + CALL DatasetExists(File_ID,'AdaptiveBoundaryWallTemp',AdaptiveWallTempExists) + IF (.NOT.AdaptiveWallTempExists) THEN + SWRITE(*,*) 'No side-local temperature found. The wall temperature will be adapted during the next macroscopic output.' + RETURN + END IF + + CALL DatasetExists(File_ID,'AdaptiveBoundaryGlobalSideIndx',AdaptiveWallTempExists) + IF (.NOT.AdaptiveWallTempExists) THEN + CALL Abort(__STAMP__,& + 'ERROR during Restart: AdaptiveBoundaryWallTemp was found in the restart file but not the GlobalSideIndx array!') + END IF + + ALLOCATE(tmpGlobalSideInx(nGlobalSurfSides),tmpWallTemp(nSurfSample,nSurfSample,nGlobalSurfSides)) + + ASSOCIATE (nSurfSample => INT(nSurfSample,IK), & + nGlobalSides => INT(nGlobalSurfSides,IK)) CALL ReadArray('AdaptiveBoundaryGlobalSideIndx',1,(/nGlobalSides/),0_IK,1,IntegerArray_i4=tmpGlobalSideInx) CALL ReadArray('AdaptiveBoundaryWallTemp',3,(/nSurfSample, nSurfSample, nGlobalSides/),0_IK,1,RealArray=tmpWallTemp) END ASSOCIATE - - DO iSide = 1, nSurfTotalSides + ! Mapping of the temperature on the global side to the node-local surf side + DO iSide = 1, nGlobalSurfSides tmpSide = tmpGlobalSideInx(iSide) IF (GlobalSide2SurfSide(SURF_SIDEID,tmpSide).EQ.-1) CYCLE iSurfSide = GlobalSide2SurfSide(SURF_SIDEID,tmpSide) BoundaryWallTemp(:,:,iSurfSide) = tmpWallTemp(:,:,iSide) END DO #if USE_MPI -ELSE - ASSOCIATE (& - nSurfSample => INT(0,IK) , & - nGlobalSides => INT(0,IK)) - CALL ReadArray('AdaptiveBoundaryGlobalSideIndx',1,(/nGlobalSides/),0_IK,1,IntegerArray_i4=tmpGlobalSideInx) - CALL ReadArray('AdaptiveBoundaryWallTemp',3,(/nSurfSample, nSurfSample, nGlobalSides/),0_IK,1,RealArray=tmpWallTemp) - END ASSOCIATE END IF - +! Distribute the temperature distribution onto the shared array CALL BARRIER_AND_SYNC(BoundaryWallTemp_Shared_Win,MPI_COMM_SHARED) #endif +CALL CloseDataFile() + END SUBROUTINE RestartAdaptiveWallTemp @@ -1112,7 +961,7 @@ SUBROUTINE MacroscopicRestart() SWRITE(UNIT_stdOut,*) 'Using macroscopic values from file: ',TRIM(MacroRestartFileName) -CALL OpenDataFile(MacroRestartFileName,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(MacroRestartFileName,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) ! Check if the provided file is a DSMC state file. CALL ReadAttribute(File_ID,'File_Type',1,StrScalar=File_Type) @@ -1137,6 +986,8 @@ SUBROUTINE MacroscopicRestart() CALL ReadArray('ElemData',2,(/nVar_HDF5,nElems/),offsetElem,2,RealArray=ElemData_HDF5(:,:)) END ASSOCIATE +CALL CloseDataFile() + iVar = 1 DO iSpec = 1, nSpecies DO iElem = 1, nElems @@ -1145,14 +996,271 @@ SUBROUTINE MacroscopicRestart() iVar = iVar + DSMC_NVARS END DO +! Insert simulation particles based on the macroscopic values CALL MacroRestart_InsertParticles() -DEALLOCATE(MacroRestartValues) DEALLOCATE(ElemData_HDF5) END SUBROUTINE MacroscopicRestart +SUBROUTINE RestartAdaptiveBCSampling() +!=================================================================================================================================== +!> 1) If a restart is performed, +!> 1a) Check if AdaptiveInfo exists in state, read it in and write to AdaptBCMacroValues +!> 1b) If TruncateRunningAverage: read-in of AdaptiveRunningAverage to continue the sample +!> 1c) SurfaceFlux, Type=4: read-in of AdaptBCPartNumOut to avoid mass flux jumps +!> 2) Adaptive Type = 4: Read-in of the number of particles leaving the domain through the BC (required for the calculation of the massflow) +!> 3) Fall-back: Initialize the macroscopic values from the macroscopic values or surface flux parameter input values (if no values have been read-in) +!> 4) Approximation of particles leaving the domain, assuming zero bulk velocity, using the macrorestart values or init sampling +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_IO_HDF5 +USE MOD_HDF5_INPUT ,ONLY: ReadArray, ReadAttribute, DatasetExists, GetDataSize +USE MOD_Particle_Sampling_Adapt ,ONLY: AdaptiveBCSampling +USE MOD_Particle_Sampling_Vars +USE MOD_Globals_Vars ,ONLY: BoltzmannConst, Pi +USE MOD_TimeDisc_Vars ,ONLY: ManualTimeStep, RKdtFrac +USE MOD_Mesh_Vars ,ONLY: offsetElem, nElems, SideToElem +USE MOD_Particle_Vars ,ONLY: Species, nSpecies, VarTimeStep +USE MOD_Particle_Surfaces_Vars ,ONLY: BCdata_auxSF, SurfFluxSideSize, SurfMeshSubSideData +USE MOD_Restart_Vars ,ONLY: RestartFile, DoMacroscopicRestart, MacroRestartValues, MacroRestartFileName +USE MOD_SurfaceModel_Vars ,ONLY: nPorousBC +USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +LOGICAL :: AdaptiveDataExists, RunningAverageExists, UseAdaptiveType4, AdaptBCPartNumOutExists +REAL :: TimeStepOverWeight, v_thermal, dtVar, WeightingFactor(1:nSpecies) +REAL,ALLOCATABLE :: ElemData_HDF5(:,:), ElemData2_HDF5(:,:,:,:) +INTEGER :: iElem, iSpec, iSF, iSide, ElemID, SampleElemID, nVar, GlobalElemID, currentBC +INTEGER :: jSample, iSample, BCSideID, nElemReadin, nVarTotal, iVar, nVarArrayStart, nVarArrayEnd +INTEGER :: SampIterEnd, nSurfacefluxBCs +INTEGER,ALLOCATABLE :: GlobalElemIndex(:) +!=================================================================================================================================== + +AdaptiveDataExists = .FALSE. +RunningAverageExists = .FALSE. +UseAdaptiveType4 = .FALSE. +AdaptBCPartNumOutExists = .FALSE. + +DO iSpec=1,nSpecies + DO iSF=1,Species(iSpec)%nSurfacefluxBCs + IF(Species(iSpec)%Surfaceflux(iSF)%AdaptiveType.EQ.4) UseAdaptiveType4 = .TRUE. + END DO +END DO + +! 1) Check if AdaptiveInfo exists in state, read it in and write to AdaptBCMacroValues +CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) +! read local ParticleInfo from HDF5 +CALL DatasetExists(File_ID,'AdaptiveInfo',AdaptiveDataExists) +IF(AdaptiveDataExists)THEN + CALL GetDataSize(File_ID,'AdaptiveInfo',nDims,HSize) + nVarTotal=INT(HSize(1),4) + DEALLOCATE(HSize) + ALLOCATE(ElemData_HDF5(1:nVarTotal,1:nElems)) + ! Associate construct for integer KIND=8 possibility + ASSOCIATE (& + offsetElem => INT(offsetElem,IK),& + nElems => INT(nElems,IK) ,& + nVarTotal => INT(nVarTotal,IK) ) + CALL ReadArray('AdaptiveInfo',2,(/nVarTotal, nElems/),offsetElem,2,RealArray=ElemData_HDF5(:,:)) + END ASSOCIATE + nVar = 7 + iVar = 1 + DO iSpec = 1,nSpecies + DO SampleElemID = 1,AdaptBCSampleElemNum + ElemID = AdaptBCMapSampleToElem(SampleElemID) + AdaptBCMacroVal(1:7,SampleElemID,iSpec) = ElemData_HDF5(iVar:iVar-1+nVar,ElemID) + END DO + iVar = iVar + nVar + END DO + SDEALLOCATE(ElemData_HDF5) + LBWRITE(*,*) '| Macroscopic values successfully read-in from restart file.' +END IF +! Read-in the running average values from the state file +IF(AdaptBCTruncAverage) THEN + ! Avoid deleting the sampling iteration after a restart during a later load balacing step + IF(.NOT.PerformLoadBalance) AdaptBCSampIterReadIn = 0 + CALL DatasetExists(File_ID,'AdaptiveRunningAverage',RunningAverageExists) + IF(RunningAverageExists)THEN + ! Read-in the number of sampling iterations from the restart file (might differ from the current number) + IF(.NOT.PerformLoadBalance) CALL ReadAttribute(File_ID,'AdaptBCSampIter',1,IntScalar=AdaptBCSampIterReadIn) + ! Get the data size of the read-in array + CALL GetDataSize(File_ID,'AdaptiveRunningAverage',nDims,HSize) + nVar=INT(HSize(2),4) + nElemReadin = INT(HSize(3),4) + DEALLOCATE(HSize) + ! Skip the read-in if the array size does not correspond to the current adaptive BC configuration (e.g. a new adaptive BC was added) + IF(AdaptBCSampleElemNumGlobal.NE.nElemReadin) THEN + CALL abort(__STAMP__,& + 'TruncateRunningAverage: Number of read-in elements does not correspond to current number of sample elements!') + END IF + ! Treatment of different number of iterations between read-in and parameter input + IF(AdaptBCSampIter.EQ.nVar) THEN + nVarArrayStart = 1 + nVarArrayEnd = nVar + SampIterEnd = AdaptBCSampIter + IF(AdaptBCSampIterReadIn.LT.nVar.AND..NOT.PerformLoadBalance) THEN + LBWRITE(*,*) '| TruncateRunningAverage: Array not filled in previous simulation run. Continuing at: ', AdaptBCSampIterReadIn + 1 + END IF + ELSE IF(AdaptBCSampIter.GT.nVar) THEN + nVarArrayStart = 1 + nVarArrayEnd = nVar + SampIterEnd = nVar + LBWRITE(*,*) '| TruncateRunningAverage: Smaller number of sampling iterations in restart file. Continuing at: ', AdaptBCSampIterReadIn + 1 + ELSE + nVarArrayStart = nVar - AdaptBCSampIter + 1 + nVarArrayEnd = nVar + SampIterEnd = AdaptBCSampIter + AdaptBCSampIterReadIn = AdaptBCSampIter + LBWRITE(*,*) '| TruncateRunningAverage: Greater number of sampling iterations in restart file. Using the last ', AdaptBCSampIterReadIn, ' sample iterations.' + END IF + ALLOCATE(ElemData2_HDF5(1:8,1:nVar,1:nElemReadin,1:nSpecies)) + ALLOCATE(GlobalElemIndex(1:nElemReadin)) + ! Associate construct for integer KIND=8 possibility + ASSOCIATE (& + nSpecies => INT(nSpecies,IK) ,& + nElemReadin => INT(nElemReadin,IK) ,& + nVar => INT(nVar,IK) ) + CALL ReadArray('AdaptiveRunningAverage',4,(/8_IK, nVar, nElemReadin, nSpecies/),0_IK,3,RealArray=ElemData2_HDF5(:,:,:,:)) + CALL ReadArray('AdaptiveRunningAverageIndex',1,(/nElemReadin/),0_IK,1,IntegerArray_i4=GlobalElemIndex(:)) + END ASSOCIATE + ! Map the read-in values to the sampling array (GlobalElemID -> LocalElemID -> SampleElemID) + IF(AdaptBCSampleElemNum.GT.0) THEN + DO iElem = 1,nElemReadin + GlobalElemID = GlobalElemIndex(iElem) + ! Skip elements outside my local region + IF((GlobalElemID.LT.1+offsetElem).OR.(GlobalElemID.GT.nElems+offsetElem)) CYCLE + ! Get the sample element ID + SampleElemID = AdaptBCMapElemToSample(GlobalElemID-offsetElem) + IF(SampleElemID.GT.0) AdaptBCAverage(1:8,1:SampIterEnd,SampleElemID,1:nSpecies) = ElemData2_HDF5(1:8,nVarArrayStart:nVarArrayEnd,iElem,1:nSpecies) + END DO + ! Scaling of the weighted particle number in case of a macroscopic restart with a particle weighting change + IF(DoMacroscopicRestart.AND..NOT.PerformLoadBalance) THEN + CALL ReadAttribute(File_ID,'AdaptBCWeightingFactor',nSpecies,RealArray=WeightingFactor) + DO iSpec = 1, nSpecies + IF(WeightingFactor(iSpec).NE.Species(iSpec)%MacroParticleFactor) THEN + AdaptBCAverage(7:8,1:SampIterEnd,:,iSpec) = AdaptBCAverage(7:8,1:SampIterEnd,:,iSpec) * WeightingFactor(iSpec) & + / Species(iSpec)%MacroParticleFactor + END IF + END DO + LBWRITE(*,*) '| TruncateRunningAverage: Sample successfully initiliazed from restart file and scaled due to MacroscopicRestart.' + ELSE + LBWRITE(*,*) '| TruncateRunningAverage: Sample successfully initiliazed from restart file.' + END IF + END IF + IF(.NOT.AdaptiveDataExists) THEN + ! Calculate the macro values initially from the sample for the first iteration + CALL AdaptiveBCSampling(initTruncAverage_opt=.TRUE.) + ! Avoid overwriting it with the intial sampling from the current particle state + AdaptiveDataExists = .TRUE. + LBWRITE(*,*) '| TruncateRunningAverage: AdaptiveInfo not found in state file. Macroscopic values calculated from sample.' + END IF + SDEALLOCATE(ElemData2_HDF5) + SDEALLOCATE(GlobalElemIndex) + ELSE + LBWRITE(*,*) '| TruncateRunningAverage: No running average values found. Values initiliazed with zeros.' + END IF +END IF +CALL CloseDataFile() + +! 2) Adaptive Type = 4: Read-in of the number of particles leaving the domain through the BC (required for the calculation of the massflow) +IF(UseAdaptiveType4) THEN + IF(PerformLoadBalance) THEN + ! Array is not deallocated during loadbalance + AdaptBCPartNumOutExists = .TRUE. + ELSE IF(DoMacroscopicRestart) THEN + ! Reset of the number due to a potentially new weighting factor + AdaptBCPartNumOutExists = .FALSE. + ELSE + ! Read-in array during restart only with the root as it is distributed onto all procs later + IF(MPIRoot)THEN + CALL OpenDataFile(RestartFile,create=.FALSE.,single=.TRUE.,readOnly=.TRUE.) + CALL DatasetExists(File_ID,'AdaptBCPartNumOut',AdaptBCPartNumOutExists) + IF(AdaptBCPartNumOutExists) THEN + ! Associate construct for integer KIND=8 possibility + ASSOCIATE (& + nSpecies => INT(nSpecies,IK) ,& + nSurfFluxBCs => INT(nSurfacefluxBCs,IK) ) + CALL ReadArray('AdaptBCPartNumOut',2,(/nSpecies,nSurfFluxBCs/),0_IK,1,IntegerArray_i4=AdaptBCPartNumOut(:,:)) + END ASSOCIATE + LBWRITE(*,*) '| Surface Flux, Type=4: Number of particles leaving the domain successfully read-in from restart file.' + END IF + CALL CloseDataFile() + END IF +#if USE_MPI + CALL MPI_BCAST(AdaptBCPartNumOutExists,1,MPI_LOGICAL,0,MPI_COMM_PICLAS,IERROR) +#endif /*USE_MPI*/ + END IF +END IF + +! 3) Fall-back: Initialize the macroscopic values from the macroscopic values or surface flux parameter input values (if no values have been read-in) +IF(.NOT.AdaptiveDataExists) THEN + IF (DoMacroscopicRestart) THEN + DO SampleElemID = 1,AdaptBCSampleElemNum + ElemID = AdaptBCMapSampleToElem(SampleElemID) + AdaptBCMacroVal(DSMC_VELOX,SampleElemID,1:nSpecies) = MacroRestartValues(ElemID,1:nSpecies,DSMC_VELOX) + AdaptBCMacroVal(DSMC_VELOY,SampleElemID,1:nSpecies) = MacroRestartValues(ElemID,1:nSpecies,DSMC_VELOY) + AdaptBCMacroVal(DSMC_VELOZ,SampleElemID,1:nSpecies) = MacroRestartValues(ElemID,1:nSpecies,DSMC_VELOZ) + AdaptBCMacroVal(4,SampleElemID,1:nSpecies) = MacroRestartValues(ElemID,1:nSpecies,DSMC_NUMDENS) + END DO + LBWRITE(*,*) '| Marcroscopic values have been initialized from: ', TRIM(MacroRestartFileName) + IF(nPorousBC.GT.0) THEN + CALL abort(__STAMP__,& + 'Macroscopic restart with porous BC and without state file including adaptive BC info not implemented!') + END IF + ELSE + IF(.NOT.PerformLoadBalance) THEN + CALL AdaptiveBCSampling(initSampling_opt=.TRUE.) + LBWRITE(*,*) '| Sampling of inserted particles has been performed for an initial distribution.' + END IF + END IF +END IF + +! 4) Adaptive Type = 4: Approximation of particles leaving the domain, using the values from AdaptBCMacroVal for velocity and number density +IF(UseAdaptiveType4.AND..NOT.AdaptBCPartNumOutExists) THEN + DO iSpec=1,nSpecies + ! Species-specific time step + IF(VarTimeStep%UseSpeciesSpecific) THEN + dtVar = ManualTimeStep * RKdtFrac * Species(iSpec)%TimeStepFactor + ELSE + dtVar = ManualTimeStep * RKdtFrac + END IF + DO iSF=1,Species(iSpec)%nSurfacefluxBCs + currentBC = Species(iSpec)%Surfaceflux(iSF)%BC + ! Skip processors without a surface flux + IF (BCdata_auxSF(currentBC)%SideNumber.EQ.0) CYCLE + ! Skip other regular surface flux and other types + IF(.NOT.Species(iSpec)%Surfaceflux(iSF)%AdaptiveType.EQ.4) CYCLE + ! Calculate the velocity for the particles leaving the domain with the thermal velocity assuming a zero bulk velocity + v_thermal = SQRT(2.*BoltzmannConst*Species(iSpec)%Surfaceflux(iSF)%MWTemperatureIC/Species(iSpec)%MassIC) / (2.0*SQRT(PI)) + TimeStepOverWeight = dtVar / Species(iSpec)%MacroParticleFactor + ! Loop over sides on the surface flux + DO iSide=1,BCdata_auxSF(currentBC)%SideNumber + BCSideID=BCdata_auxSF(currentBC)%SideList(iSide) + ElemID = SideToElem(S2E_ELEM_ID,BCSideID) + SampleElemID = AdaptBCMapElemToSample(ElemID) + IF(SampleElemID.GT.0) THEN + DO jSample=1,SurfFluxSideSize(2); DO iSample=1,SurfFluxSideSize(1) + AdaptBCPartNumOut(iSpec,iSF) = AdaptBCPartNumOut(iSpec,iSF) + INT(AdaptBCMacroVal(4,SampleElemID,iSpec) & + * TimeStepOverWeight * SurfMeshSubSideData(iSample,jSample,BCSideID)%area * v_thermal) + END DO; END DO + END IF ! SampleElemID.GT.0 + END DO ! iSide=1,BCdata_auxSF(currentBC)%SideNumber + END DO ! iSF=1,Species(iSpec)%nSurfacefluxBCs + END DO ! iSpec=1,nSpecies +END IF + +END SUBROUTINE RestartAdaptiveBCSampling + + SUBROUTINE FinalizeParticleRestart() !=================================================================================================================================== ! Finalizes variables necessary for analyse subroutines diff --git a/src/particles/sampling/particle_sampling_adaptive.f90 b/src/particles/sampling/particle_sampling_adaptive.f90 index 157ebc19d..8cb720198 100644 --- a/src/particles/sampling/particle_sampling_adaptive.f90 +++ b/src/particles/sampling/particle_sampling_adaptive.f90 @@ -56,34 +56,25 @@ SUBROUTINE InitAdaptiveBCSampling() !> 2) Allocate the sampling arrays and create mapping from SampleElemID to ElemID !> 2a) Initializing the array with the given velocity vector and magnitude !> 3) Read-in of the additional variables for sampling and and array allocation -!> 4) If a restart is performed, -!> 4a) Check if adaptiveinfo exists in state, read it in and write to AdaptBCMacroValues -!> 4b) If TruncateRunningAverage: read-in of AdaptiveRunningAverage to continue the sample -!> 4c) SurfaceFlux, Type=4: read-in of AdaptBCPartNumOut to avoid mass flux jumps -!> 5) Initialize the macroscopic values from either the macroscopic restart or the surface flux (if no values have been read-in) -!> 6) Sampling of near adaptive boundary element values in the first time step to get initial distribution -!> 7) Approximation of particles leaving the domain, assuming zero bulk velocity, using the macrorestart values or init sampling +!> 4) Sampling of near adaptive boundary element values in the first time step to get initial distribution !=================================================================================================================================== ! MODULES USE MOD_Globals -USE MOD_IO_HDF5 USE MOD_ReadInTools USE MOD_Particle_Sampling_Vars -USE MOD_Globals_Vars ,ONLY: BoltzmannConst, Pi -USE MOD_TimeDisc_Vars ,ONLY: ManualTimeStep, RKdtFrac USE MOD_HDF5_INPUT ,ONLY: ReadArray, ReadAttribute, DatasetExists, GetDataSize USE MOD_Mesh_Vars ,ONLY: offsetElem, nElems, SideToElem -USE MOD_Particle_Vars ,ONLY: Species, nSpecies, UseCircularInflow, VarTimeStep +USE MOD_Particle_Vars ,ONLY: Species, nSpecies, UseCircularInflow USE MOD_Particle_Surfaces_Vars ,ONLY: BCdata_auxSF, SurfFluxSideSize, SurfMeshSubSideData -USE MOD_Restart_Vars ,ONLY: DoRestart,RestartFile, DoMacroscopicRestart, MacroRestartValues, MacroRestartFileName +USE MOD_Restart_Vars ,ONLY: DoRestart USE MOD_SurfaceModel_Vars ,ONLY: nPorousBC USE MOD_Particle_Boundary_Vars ,ONLY: nPorousSides, PorousBCInfo_Shared, SurfSide2GlobalSide USE MOD_Particle_Mesh_Vars ,ONLY: SideInfo_Shared, ElemVolume_Shared -USE MOD_LoadBalance_Vars ,ONLY: DoLoadBalance, PerformLoadBalance, UseH5IOLoadBalance +USE MOD_LoadBalance_Vars ,ONLY: DoLoadBalance, PerformLoadBalance USE MOD_Mesh_Tools ,ONLY: GetCNElemID -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ +#if USE_LOADBALANCE +USE MOD_LoadBalance_Vars ,ONLY: UseH5IOLoadBalance +#endif /*USE_LOADBALANCE*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -92,13 +83,10 @@ SUBROUTINE InitAdaptiveBCSampling() ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -LOGICAL :: AdaptiveDataExists, RunningAverageExists, UseAdaptiveType4, AdaptBCPartNumOutExists -REAL :: TimeStepOverWeight, v_thermal, dtVar -REAL,ALLOCATABLE :: ElemData_HDF5(:,:), ElemData2_HDF5(:,:,:,:) -INTEGER :: iElem, iSpec, iSF, iSide, ElemID, SampleElemID, nVar, GlobalSideID, GlobalElemID, currentBC -INTEGER :: jSample, iSample, BCSideID, nElemReadin, nVarTotal, iVar, nVarArrayStart, nVarArrayEnd -INTEGER :: SampIterArrayEnd, nSurfacefluxBCs -INTEGER,ALLOCATABLE :: GlobalElemIndex(:) +LOGICAL :: UseAdaptiveType4 +INTEGER :: iElem, iSpec, iSF, iSide, ElemID, SampleElemID, GlobalSideID, GlobalElemID, currentBC +INTEGER :: jSample, iSample, BCSideID +INTEGER :: nSurfacefluxBCs #if USE_MPI INTEGER :: offSetElemAdaptBCSampleMPI(0:nProcessors-1) #endif @@ -113,7 +101,7 @@ SUBROUTINE InitAdaptiveBCSampling() END IF #endif /*USE_LOADBALANCE*/ -AdaptiveDataExists = .FALSE.; RunningAverageExists = .FALSE.; UseAdaptiveType4 = .FALSE. +UseAdaptiveType4 = .FALSE. AdaptBCSampleElemNum = 0 ALLOCATE(AdaptBCMapElemToSample(nElems)) AdaptBCMapElemToSample = 0 @@ -166,16 +154,16 @@ SUBROUTINE InitAdaptiveBCSampling() #if USE_MPI IF(UseCircularInflow) THEN - IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,AdaptBCAreaSurfaceFlux,nSpecies*nSurfacefluxBCs,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,iError) + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,AdaptBCAreaSurfaceFlux,nSpecies*nSurfacefluxBCs,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,iError) ELSE - CALL MPI_REDUCE(AdaptBCAreaSurfaceFlux,0,nSpecies*nSurfacefluxBCs,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,iError) + CALL MPI_REDUCE(AdaptBCAreaSurfaceFlux,0,nSpecies*nSurfacefluxBCs,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,iError) END IF END IF #endif /*USE_MPI*/ #if USE_MPI -CALL MPI_ALLREDUCE(MPI_IN_PLACE,AdaptBCVolSurfaceFlux,nSpecies*nSurfacefluxBCs,MPI_DOUBLE_PRECISION,MPI_SUM,PartMPI%COMM,iError) +CALL MPI_ALLREDUCE(MPI_IN_PLACE,AdaptBCVolSurfaceFlux,nSpecies*nSurfacefluxBCs,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ ! 1b) Add elements for the porous BCs @@ -214,9 +202,9 @@ SUBROUTINE InitAdaptiveBCSampling() #if USE_MPI ! Gather the number of sampling elements per proc -CALL MPI_GATHER(AdaptBCSampleElemNum,1,MPI_INTEGER_INT_KIND,offSetElemAdaptBCSampleMPI,1,MPI_INTEGER_INT_KIND,0,MPI_COMM_WORLD,iError) +CALL MPI_GATHER(AdaptBCSampleElemNum,1,MPI_INTEGER_INT_KIND,offSetElemAdaptBCSampleMPI,1,MPI_INTEGER_INT_KIND,0,MPI_COMM_PICLAS,iError) ! Distribute the number of elements per proc to each each proc -CALL MPI_BCAST(offSetElemAdaptBCSampleMPI,nProcessors,MPI_INTEGER,0,MPI_COMM_WORLD,iERROR) +CALL MPI_BCAST(offSetElemAdaptBCSampleMPI,nProcessors,MPI_INTEGER,0,MPI_COMM_PICLAS,iERROR) ! Determine the offset for the sampling elements IF(myRank.EQ.0) THEN offSetElemAdaptBCSample = 0 @@ -290,140 +278,8 @@ SUBROUTINE InitAdaptiveBCSampling() END IF END IF -! 4) If restart is done, check if adaptiveinfo exists in state, read it in and write to AdaptBCMacroValues -IF (DoRestart) THEN - CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) - ! read local ParticleInfo from HDF5 - CALL DatasetExists(File_ID,'AdaptiveInfo',AdaptiveDataExists) - IF(AdaptiveDataExists)THEN - CALL GetDataSize(File_ID,'AdaptiveInfo',nDims,HSize) - nVarTotal=INT(HSize(1),4) - DEALLOCATE(HSize) - ALLOCATE(ElemData_HDF5(1:nVarTotal,1:nElems)) - ! Associate construct for integer KIND=8 possibility - ASSOCIATE (& - offsetElem => INT(offsetElem,IK),& - nElems => INT(nElems,IK) ,& - nVarTotal => INT(nVarTotal,IK) ) - CALL ReadArray('AdaptiveInfo',2,(/nVarTotal, nElems/),offsetElem,2,RealArray=ElemData_HDF5(:,:)) - END ASSOCIATE - nVar = 7 - iVar = 1 - DO iSpec = 1,nSpecies - DO SampleElemID = 1,AdaptBCSampleElemNum - ElemID = AdaptBCMapSampleToElem(SampleElemID) - AdaptBCMacroVal(1:7,SampleElemID,iSpec) = ElemData_HDF5(iVar:iVar-1+nVar,ElemID) - END DO - iVar = iVar + nVar - END DO - SDEALLOCATE(ElemData_HDF5) - LBWRITE(*,*) '| Macroscopic values successfully read-in from restart file.' - END IF - ! Read-in the running average values from the state file - IF(AdaptBCTruncAverage) THEN - ! Avoid deleting the sampling iteration after a restart during a later load balacing step - IF(.NOT.PerformLoadBalance) AdaptBCSampIterReadIn = 0 - CALL DatasetExists(File_ID,'AdaptiveRunningAverage',RunningAverageExists) - IF(RunningAverageExists)THEN - ! Read-in the number of sampling iterations from the restart file (might differ from the current number) - IF(.NOT.PerformLoadBalance) CALL ReadAttribute(File_ID,'AdaptBCSampIter',1,IntScalar=AdaptBCSampIterReadIn) - ! Get the data size of the read-in array - CALL GetDataSize(File_ID,'AdaptiveRunningAverage',nDims,HSize) - nVar=INT(HSize(2),4) - nElemReadin = INT(HSize(3),4) - DEALLOCATE(HSize) - ! Skip the read-in if the array size does not correspond to the current adaptive BC configuration (e.g. a new adaptive BC was added) - IF(AdaptBCSampleElemNumGlobal.NE.nElemReadin) THEN - CALL abort(__STAMP__,& - 'TruncateRunningAverage: Number of read-in elements does not correspond to current number of sample elements!') - END IF - ! Treatment of different number of iterations between read-in and parameter input - IF(AdaptBCSampIter.EQ.nVar) THEN - nVarArrayStart = 1 - nVarArrayEnd = nVar - SampIterArrayEnd = AdaptBCSampIter - IF(AdaptBCSampIterReadIn.LT.nVar.AND..NOT.PerformLoadBalance) THEN - LBWRITE(*,*) '| TruncateRunningAverage: Array not filled in previous simulation run. Continuing at: ', AdaptBCSampIterReadIn + 1 - END IF - ELSE IF(AdaptBCSampIter.GT.nVar) THEN - nVarArrayStart = 1 - nVarArrayEnd = nVar - SampIterArrayEnd = nVar - LBWRITE(*,*) '| TruncateRunningAverage: Smaller number of sampling iterations in restart file. Continuing at: ', AdaptBCSampIterReadIn + 1 - ELSE - nVarArrayStart = nVar - AdaptBCSampIter + 1 - nVarArrayEnd = nVar - SampIterArrayEnd = AdaptBCSampIter - AdaptBCSampIterReadIn = AdaptBCSampIter - LBWRITE(*,*) '| TruncateRunningAverage: Greater number of sampling iterations in restart file. Using the last ', AdaptBCSampIterReadIn, ' sample iterations.' - END IF - ALLOCATE(ElemData2_HDF5(1:8,1:nVar,1:nElemReadin,1:nSpecies)) - ALLOCATE(GlobalElemIndex(1:nElemReadin)) - ! Associate construct for integer KIND=8 possibility - ASSOCIATE (& - nSpecies => INT(nSpecies,IK) ,& - nElemReadin => INT(nElemReadin,IK) ,& - nVar => INT(nVar,IK) ) - CALL ReadArray('AdaptiveRunningAverage',4,(/8_IK, nVar, nElemReadin, nSpecies/),0_IK,3,RealArray=ElemData2_HDF5(:,:,:,:)) - CALL ReadArray('AdaptiveRunningAverageIndex',1,(/nElemReadin/),0_IK,1,IntegerArray_i4=GlobalElemIndex(:)) - END ASSOCIATE - ! Map the read-in values to the sampling array (GlobalElemID -> LocalElemID -> SampleElemID) - IF(AdaptBCSampleElemNum.GT.0) THEN - DO iElem = 1,nElemReadin - GlobalElemID = GlobalElemIndex(iElem) - ! Skip elements outside my local region - IF((GlobalElemID.LT.1+offsetElem).OR.(GlobalElemID.GT.nElems+offsetElem)) CYCLE - ! Get the sample element ID - SampleElemID = AdaptBCMapElemToSample(GlobalElemID-offsetElem) - IF(SampleElemID.GT.0) AdaptBCAverage(1:8,1:SampIterArrayEnd,SampleElemID,1:nSpecies) = ElemData2_HDF5(1:8,nVarArrayStart:nVarArrayEnd,iElem,1:nSpecies) - END DO - END IF - ! Calculate the macro values intially from the sample for the first iteration - CALL AdaptiveBCSampling(initTruncAverage_opt=.TRUE.) - SDEALLOCATE(ElemData2_HDF5) - SDEALLOCATE(GlobalElemIndex) - LBWRITE(*,*) '| TruncateRunningAverage: Sample successfully initiliazed from restart file.' - ELSE - LBWRITE(*,*) '| TruncateRunningAverage: No running average values found. Values initiliazed with zeros.' - END IF - END IF - CALL CloseDataFile() - ! Read-in of the number of particles leaving the domain through the adaptive BC type 4 (required for the calculation of the massflow) - IF(UseAdaptiveType4.AND..NOT.PerformLoadBalance) THEN - IF(MPIRoot)THEN - CALL OpenDataFile(RestartFile,create=.FALSE.,single=.TRUE.,readOnly=.TRUE.) - CALL DatasetExists(File_ID,'AdaptBCPartNumOut',AdaptBCPartNumOutExists) - IF(AdaptBCPartNumOutExists) THEN - ! Associate construct for integer KIND=8 possibility - ASSOCIATE (& - nSpecies => INT(nSpecies,IK) ,& - nSurfFluxBCs => INT(nSurfacefluxBCs,IK) ) - CALL ReadArray('AdaptBCPartNumOut',2,(/nSpecies,nSurfFluxBCs/),0_IK,1,IntegerArray_i4=AdaptBCPartNumOut(:,:)) - END ASSOCIATE - LBWRITE(*,*) '| Surface Flux, Type=4: Number of particles leaving the domain successfully read-in from restart file.' - END IF - CALL CloseDataFile() - END IF - END IF -END IF - -! 5) Initialize the macroscopic values from either the macroscopic restart or the surface flux (if no values have been read-in) -IF(AdaptiveDataExists) RETURN - -IF (DoMacroscopicRestart) THEN - DO SampleElemID = 1,AdaptBCSampleElemNum - ElemID = AdaptBCMapSampleToElem(SampleElemID) - AdaptBCMacroVal(DSMC_VELOX,SampleElemID,iSpec) = MacroRestartValues(ElemID,iSpec,DSMC_VELOX) - AdaptBCMacroVal(DSMC_VELOY,SampleElemID,iSpec) = MacroRestartValues(ElemID,iSpec,DSMC_VELOY) - AdaptBCMacroVal(DSMC_VELOZ,SampleElemID,iSpec) = MacroRestartValues(ElemID,iSpec,DSMC_VELOZ) - AdaptBCMacroVal(4,SampleElemID,iSpec) = MacroRestartValues(ElemID,iSpec,DSMC_NUMDENS) - END DO - LBWRITE(*,*) '| Marcroscopic values have been initialized from: ', TRIM(MacroRestartFileName) - IF(nPorousBC.GT.0) THEN - CALL abort(__STAMP__,& - 'Macroscopic restart with porous BC and without state file including adaptive BC info not implemented!') - END IF -ELSE +IF(.NOT.DoRestart.AND..NOT.PerformLoadBalance) THEN +! 4) Initialize values from parameter file as a fallback DO iSpec=1,nSpecies DO iSF=1,Species(iSpec)%nSurfacefluxBCs currentBC = Species(iSpec)%Surfaceflux(iSF)%BC @@ -444,48 +300,7 @@ SUBROUTINE InitAdaptiveBCSampling() END DO END DO END DO - LBWRITE(*,*) '| Macroscopic values have been initialized with the input parameters for the velocity and number density (fallback).' -END IF - -! 6) Sampling of near adaptive boundary element values in the first time step to get initial distribution -IF(.NOT.DoRestart.AND..NOT.PerformLoadBalance) THEN - CALL AdaptiveBCSampling(initSampling_opt=.TRUE.) - LBWRITE(*,*) '| Sampling of inserted particles has been performed for an initial distribution.' -END IF - -! 7) Approximation of particles leaving the domain, assuming zero bulk velocity, using the macrorestart values or init sampling -IF(UseAdaptiveType4.AND.(.NOT.AdaptBCPartNumOutExists.OR.DoMacroscopicRestart)) THEN - ! Species-specific time step - IF(VarTimeStep%UseSpeciesSpecific) THEN - dtVar = ManualTimeStep * RKdtFrac * Species(iSpec)%TimeStepFactor - ELSE - dtVar = ManualTimeStep * RKdtFrac - END IF - DO iSpec=1,nSpecies - DO iSF=1,Species(iSpec)%nSurfacefluxBCs - currentBC = Species(iSpec)%Surfaceflux(iSF)%BC - ! Skip processors without a surface flux - IF (BCdata_auxSF(currentBC)%SideNumber.EQ.0) CYCLE - ! Skip other regular surface flux and other types - IF(.NOT.Species(iSpec)%Surfaceflux(iSF)%AdaptiveType.EQ.4) CYCLE - ! Calculate the velocity for the surface flux with the thermal velocity assuming a zero bulk velocity - TimeStepOverWeight = dtVar / Species(iSpec)%MacroParticleFactor - v_thermal = SQRT(2.*BoltzmannConst*Species(iSpec)%Surfaceflux(iSF)%MWTemperatureIC/Species(iSpec)%MassIC) / (2.0*SQRT(PI)) - ! Loop over sides on the surface flux - DO iSide=1,BCdata_auxSF(currentBC)%SideNumber - BCSideID=BCdata_auxSF(currentBC)%SideList(iSide) - ElemID = SideToElem(S2E_ELEM_ID,BCdata_auxSF(currentBC)%SideList(iSide)) - SampleElemID = AdaptBCMapElemToSample(ElemID) - IF(SampleElemID.GT.0) THEN - DO jSample=1,SurfFluxSideSize(2); DO iSample=1,SurfFluxSideSize(1) - AdaptBCPartNumOut(iSpec,iSF) = AdaptBCPartNumOut(iSpec,iSF) + INT(AdaptBCMacroVal(4,SampleElemID,iSpec) & - * TimeStepOverWeight * SurfMeshSubSideData(iSample,jSample,BCSideID)%area * v_thermal) - END DO; END DO - END IF ! SampleElemID.GT.0 - END DO ! iSide=1,BCdata_auxSF(currentBC)%SideNumber - END DO ! iSF=1,Species(iSpec)%nSurfacefluxBCs - END DO ! iSpec=1,nSpecies - SWRITE(*,*) '| Surface Flux, Type=4: Number of particles leaving the domain approximated for the first iteration.' + LBWRITE(*,*) '| Macroscopic values have been initialized with the input parameters for velocity and number density (fallback).' END IF END SUBROUTINE InitAdaptiveBCSampling @@ -588,7 +403,7 @@ SUBROUTINE AdaptiveBCSampling(initSampling_opt,initTruncAverage_opt) RelaxationFactor = AdaptBCRelaxFactor IF(AdaptBCSampIter.GT.0) THEN IF(AdaptBCTruncAverage.AND.(RestartSampIter.GT.0).AND.(RestartSampIter.LT.AdaptBCSampIter)) THEN - ! Truncated average: get the correct number of samples to calculate the average number density while the + ! Truncated average: get the correct number of samples to calculate the average number density while the ! sampling array is populated SamplingIteration = RestartSampIter ELSE @@ -665,9 +480,9 @@ SUBROUTINE AdaptiveBCSampling(initSampling_opt,initTruncAverage_opt) ! MPI Communication #if USE_MPI IF(MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,AdaptBCMeanValues,8*nSpecies*nSurfacefluxBCs,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_WORLD,iError) + CALL MPI_REDUCE(MPI_IN_PLACE,AdaptBCMeanValues,8*nSpecies*nSurfacefluxBCs,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,iError) ELSE - CALL MPI_REDUCE(AdaptBCMeanValues,0.,8*nSpecies*nSurfacefluxBCs,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_WORLD,iError) + CALL MPI_REDUCE(AdaptBCMeanValues,0.,8*nSpecies*nSurfacefluxBCs,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,iError) END IF #endif /*USE_MPI*/ IF(MPIRoot) THEN @@ -726,8 +541,8 @@ SUBROUTINE AdaptiveBCSampling(initSampling_opt,initTruncAverage_opt) END DO END IF #if USE_MPI - CALL MPI_BCAST(AdaptBCMeanValues,8*nSpecies*nSurfacefluxBCs, MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,iERROR) - CALL MPI_BCAST(AdaptBCAverageMacroVal,3*nSpecies*nSurfacefluxBCs, MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,iERROR) + CALL MPI_BCAST(AdaptBCMeanValues,8*nSpecies*nSurfacefluxBCs, MPI_DOUBLE_PRECISION,0,MPI_COMM_PICLAS,iERROR) + CALL MPI_BCAST(AdaptBCAverageMacroVal,3*nSpecies*nSurfacefluxBCs, MPI_DOUBLE_PRECISION,0,MPI_COMM_PICLAS,iERROR) #endif /*USE_MPI*/ END IF END IF diff --git a/src/particles/sampling/particle_sampling_vars.f90 b/src/particles/sampling/particle_sampling_vars.f90 index 5e82c5156..fa0aadf2c 100644 --- a/src/particles/sampling/particle_sampling_vars.f90 +++ b/src/particles/sampling/particle_sampling_vars.f90 @@ -26,7 +26,7 @@ MODULE MOD_Particle_Sampling_Vars !----------------------------------------------------------------------------------------------------------------------------------- ! Sampling of elements with a boundary for adaptive surface flux and porous BC -LOGICAL :: UseAdaptive ! Flag is set if an adaptive boundary is present +LOGICAL :: UseAdaptiveBC ! Flag is set if an adaptive boundary is present LOGICAL :: AdaptBCAverageValBC ! Flag to enable/disable averaging accross the whole BC REAL, ALLOCATABLE :: AdaptBCAverageMacroVal(:,:,:) ! Macroscopic values averaged over BC ! (1:3, 1:nSpecies, 1:nSurfaceFluxBCs) diff --git a/src/particles/surfacemodel/surfacemodel_SEE.f90 b/src/particles/surfacemodel/surfacemodel_SEE.f90 index 938b5d773..3927aa4d1 100644 --- a/src/particles/surfacemodel/surfacemodel_SEE.f90 +++ b/src/particles/surfacemodel/surfacemodel_SEE.f90 @@ -36,12 +36,13 @@ SUBROUTINE SecondaryElectronEmission(PartID_IN,locBCID,ProductSpec,ProductSpecNb !----------------------------------------------------------------------------------------------------------------------------------! ! MODULES ! !----------------------------------------------------------------------------------------------------------------------------------! -USE MOD_Globals ,ONLY: abort,VECNORM,PARTISELECTRON -USE MOD_Globals_Vars ,ONLY: c,Joule2eV +USE MOD_Globals ,ONLY: abort,PARTISELECTRON,DOTPRODUCT +USE MOD_Globals_Vars ,ONLY: c,c2,Joule2eV USE MOD_Particle_Vars ,ONLY: PartState,Species,PartSpecies,PartMPF,nSpecies USE MOD_Globals_Vars ,ONLY: ElementaryCharge,ElectronMass USE MOD_SurfaceModel_Vars ,ONLY: BulkElectronTempSEE USE MOD_SurfaceModel_Vars ,ONLY: SurfModResultSpec,SurfModEmissionYield,SurfModEmissionEnergy,SurfModEnergyDistribution +USE MOD_SurfaceModel_Vars ,ONLY: SurfModSEEPowerFit USE MOD_Particle_Boundary_Vars ,ONLY: PartBound USE MOD_SurfaceModel_Analyze_Vars ,ONLY: CalcElectronSEE,SEE USE MOD_Particle_Analyze_Tools ,ONLY: CalcEkinPart2 @@ -60,41 +61,71 @@ SUBROUTINE SecondaryElectronEmission(PartID_IN,locBCID,ProductSpec,ProductSpecNb REAL,INTENT(OUT) :: TempErgy !< temperature, energy or velocity used for VeloFromDistribution !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES +INTEGER :: SpecID ! Species index of bombarding particle REAL :: eps_e ! Energy of bombarding electron in eV REAL :: iRan ! Random number REAL :: k_ee ! Coefficient of emission of secondary electron REAL :: k_refl ! Coefficient for reflection of bombarding electron REAL :: W0,W1,W2 -REAL :: v +REAL :: velo2 REAL :: MPF REAL :: SEE_Prob !=================================================================================================================================== +SpecID = PartSpecies(PartID_IN) +! Squared velocity of bombarding particle +velo2=DOTPRODUCT(PartState(4:6,PartID_IN)) ! Sanity check: is the impacting particle faster than c -v=VECNORM(PartState(4:6,PartID_IN)) -IF(v.GT.c) CALL abort(__STAMP__,'SecondaryElectronEmission: Bombading particle is faster than the speed of light: ',RealInfoOpt=v) +IF(velo2.GT.c2) CALL abort(__STAMP__,'SecondaryElectronEmission: Bombarding particle is faster than the speed of light: ',RealInfoOpt=SQRT(velo2)) ! Default 0 ProductSpec = 0 ProductSpecNbr = 0 TempErgy = 0.0 ! Select particle surface modeling SELECT CASE(PartBound%SurfaceModel(locBCID)) +CASE(4) ! 4: SEE-E by power-law: a*T(eV)^b + ProductSpecNbr = 0 ! do not create new particle (default value) + ! Bombarding electron + IF(PARTISELECTRON(PartID_IN))THEN + ! Electron energy in [eV] + eps_e = 0.5*Species(SpecID)%MassIC*velo2*Joule2eV ! Incident electron energy [eV] + ! Power Fit + SEE_Prob = SurfModSEEPowerFit(1,locBCID)*eps_e**SurfModSEEPowerFit(2,locBCID) + ! If the yield is greater than 1.0 (or 2.0 or even higher), set the number of products with the integer and roll the dice for the remainder + ProductSpecNbr = INT(SEE_Prob) + SEE_Prob = SEE_Prob - REAL(ProductSpecNbr) + + ! Roll the dice and if the yield is greater than the random number, add an additional electron + CALL RANDOM_NUMBER(iRan) + IF(iRan.LT.SEE_Prob) ProductSpecNbr = ProductSpecNbr + 1 + + ! If the electron is reflected (ProductSpecNbr=1) or multiple electrons are created (ProductSpecNbr>1) + IF(ProductSpecNbr.GT.0) ProductSpec(2) = SurfModResultSpec(locBCID,SpecID) + + ! When more than 1 electron is created, give them all part of the impacting energy + IF(ProductSpecNbr.GT.1) eps_e = eps_e/REAL(ProductSpecNbr) ! [eV] + + ! Velocity of reflected primary or secondary electrons in [m/s] + TempErgy = SQRT(2.*eps_e*ElementaryCharge/ElectronMass) + + ELSE ! Neutral bombarding particle + RETURN ! nothing to do + END IF CASE(5) ! 5: SEE by Levko2015 for copper electrodes ! ! by D. Levko, Breakdown of atmospheric pressure microgaps at high excitation, J. Appl. Phys. 117, 173303 (2015) - ProductSpec(1) = PartSpecies(PartID_IN) ! old particle + ProductSpec(1) = SpecID ! old particle ASSOCIATE (& phi => 4.4 ,& ! eV -> cathode work function phi Ref. [20] Y. P. Raizer, Gas Discharge Physics (Springer, 1991) I => 15.6 & ! eV -> ionization threshold of N2 ) IF(PARTISELECTRON(PartID_IN))THEN ! Bombarding electron - ASSOCIATE (& - delta_star_max => 1.06 ,& ! -> empir. fit. const. copper electrode Ref, [19] R. Cimino et al.,Phys.Rev.Lett. 2004 - s => 1.35 ,& ! -> empir. fit. const. copper electrode Ref, [19] R. Cimino et al.,Phys.Rev.Lett. 2004 - eps_max => 262 ,& ! eV -> empir. fit. const. copper electrode Ref, [19] R. Cimino et al.,Phys.Rev.Lett. 2004 - eps_0 => 150 ,& ! eV -> empir. fit. const. copper electrode Ref, [19] R. Cimino et al.,Phys.Rev.Lett. 2004 - velo2 => PartState(4,PartID_IN)**2 + PartState(5,PartID_IN)**2 + PartState(6,PartID_IN)**2 ,& - mass => Species(PartSpecies(PartID_IN))%MassIC &! mass of bombarding particle + ASSOCIATE (& ! Empirical fitting constants for a copper electrode Ref. [19] R. Cimino et al., Phys.Rev.Lett. 2004 + delta_star_max => 1.06 ,& + s => 1.35 ,& + eps_max => 262 ,& ! eV + eps_0 => 150 ,& ! eV + mass => Species(SpecID)%MassIC &! mass of bombarding particle ) ! Electron energy in [eV] eps_e = 0.5*mass*velo2/ElementaryCharge @@ -112,7 +143,7 @@ SUBROUTINE SecondaryElectronEmission(PartID_IN,locBCID,ProductSpec,ProductSpecNb CALL RANDOM_NUMBER(iRan) IF(iRan.LT.k_ee/(k_ee+k_refl))THEN ! SEE !ReflectionIndex = 3 ! SEE + perfect elastic scattering of the bombarding electron - ProductSpec(2) = SurfModResultSpec(locBCID,PartSpecies(PartID_IN)) ! Species of the injected electron + ProductSpec(2) = SurfModResultSpec(locBCID,SpecID) ! Species of the injected electron ProductSpecNbr = 1 TempErgy = SQRT(2.*(eps_e*ElementaryCharge-ElementaryCharge*phi)/ElectronMass) ! Velocity of emitted secondary electron eps_e = 0.5*mass*(TempErgy**2)/ElementaryCharge ! Energy of the injected electron @@ -145,12 +176,12 @@ SUBROUTINE SecondaryElectronEmission(PartID_IN,locBCID,ProductSpec,ProductSpecNb ProductSpec(1) = 0 ! just for sanity check END IF END ASSOCIATE - ELSEIF(Species(PartSpecies(PartID_IN))%ChargeIC.GT.0.0)THEN ! Positive bombarding ion + ELSEIF(Species(SpecID)%ChargeIC.GT.0.0)THEN ! Positive bombarding ion CALL RANDOM_NUMBER(iRan) !IF(iRan.LT.1.)THEN ! SEE-I: gamma=0.02 for the N2^+ ions and copper material IF(iRan.LT.0.02)THEN ! SEE-I: gamma=0.02 for the N2^+ ions and copper material !ReflectionIndex = -2 ! SEE + perfect elastic scattering of the bombarding electron - ProductSpec(2) = SurfModResultSpec(locBCID,PartSpecies(PartID_IN)) ! Species of the injected electron + ProductSpec(2) = SurfModResultSpec(locBCID,SpecID) ! Species of the injected electron ProductSpecNbr = 1 eps_e = I-2.*phi ! Energy of the injected electron TempErgy = SQRT(2.*(eps_e*ElementaryCharge-ElementaryCharge*phi)/ElectronMass) ! Velocity of emitted secondary electron @@ -161,13 +192,13 @@ SUBROUTINE SecondaryElectronEmission(PartID_IN,locBCID,ProductSpec,ProductSpecNb !WRITE (*,*) CHAR(27) // "[0;31m eps_e =", eps_e,CHAR(27),"[m" ELSE ! Removal of the bombarding ion !ReflectionIndex = -1 ! Only perfect elastic scattering of the bombarding electron - ProductSpec(1) = -PartSpecies(PartID_IN) ! Negative value: Remove bombarding particle and sample + ProductSpec(1) = -SpecID ! Negative value: Remove bombarding particle and sample ProductSpecNbr = 0 ! do not create new particle END IF ELSE ! Neutral bombarding particle ! IF(iRan.LT.0.1)THEN ! SEE-N: from svn-trunk PICLas version ! !ReflectionIndex = -2 ! SEE + perfect elastic scattering of the bombarding electron - ! ProductSpec(2) = SurfModelResultSpec(locBCID,PartSpecies(PartID_IN)) ! Species of the injected electron + ! ProductSpec(2) = SurfModelResultSpec(locBCID,SpecID) ! Species of the injected electron ! ProductSpecNbr = 1 ! ELSE ! !ReflectionIndex = -1 ! Only perfect elastic scattering of the bombarding electron @@ -186,12 +217,12 @@ SUBROUTINE SecondaryElectronEmission(PartID_IN,locBCID,ProductSpec,ProductSpecNb CASE(6) ! 6: SEE by Pagonakis2016 (originally from Harrower1956) CALL abort(__STAMP__,'Not implemented yet') CASE(7) ! 7: SEE-I (bombarding electrons are removed, Ar+ on different materials is considered for SEE) - ProductSpec(1) = -PartSpecies(PartID_IN) ! Negative value: Remove bombarding particle and sample + ProductSpec(1) = -SpecID ! Negative value: Remove bombarding particle and sample ProductSpecNbr = 0 ! do not create new particle (default value) IF(PARTISELECTRON(PartID_IN))THEN ! Bombarding electron RETURN ! nothing to do - ELSEIF(Species(PartSpecies(PartID_IN))%ChargeIC.GT.0.0)THEN ! Positive bombarding ion + ELSEIF(Species(SpecID)%ChargeIC.GT.0.0)THEN ! Positive bombarding ion ! SEE-I bombarding e- are removed, Ar+ on different materials is considered for secondary e- emission (the default probability ! is 0.13 probability, see D. Depla, Magnetron sputter deposition: Linking discharge voltage with target properties, 2009) @@ -201,7 +232,7 @@ SUBROUTINE SecondaryElectronEmission(PartID_IN,locBCID,ProductSpec,ProductSpecNb IF(iRan.LT.MOD(SurfModEmissionYield(locBCID), 1.0) ) ProductSpecNbr = ProductSpecNbr + 1 ! Create one additional new particle IF(ProductSpecNbr.GT.0)THEN - ProductSpec(2) = SurfModResultSpec(locBCID,PartSpecies(PartID_IN)) ! Species of the injected electron + ProductSpec(2) = SurfModResultSpec(locBCID,SpecID) ! Species of the injected electron ! Set TempErgy (velocity in m/s or energy in eV might be required here) IF(SurfModEmissionEnergy(locBCID).GE.0.)THEN ! Electron energy in [eV] or [m/2] is required here depending on the chosen distribution function @@ -214,7 +245,7 @@ SUBROUTINE SecondaryElectronEmission(PartID_IN,locBCID,ProductSpec,ProductSpecNb END IF ! SurfModEnergyDistribution(locBCID).EQ. ELSE ! Get velocity of new electron (from impacting ion energy) - TempErgy = CalcEkinPart2(PartState(4:6,PartID_IN),PartSpecies(PartID_IN),1.0) ! [J] + TempErgy = CalcEkinPart2(PartState(4:6,PartID_IN),SpecID,1.0) ! [J] TempErgy = SQRT(2.0 * Tempergy / ElectronMass) ! [m/s] END IF ! SurfModEmissionEnergy END IF ! ProductSpecNbr.GT.0 @@ -232,8 +263,7 @@ SUBROUTINE SecondaryElectronEmission(PartID_IN,locBCID,ProductSpec,ProductSpecNb IF(PARTISELECTRON(PartID_IN))THEN ! Bombarding electron ASSOCIATE( P0 => 0.9 ,& ! Assumption in paper Te0 => BulkElectronTempSEE ,& ! Assumed bulk electron temperature [eV] (note this parameter is read as [K]) - velo2=> PartState(4,PartID_IN)**2 + PartState(5,PartID_IN)**2 + PartState(6,PartID_IN)**2 ,& ! Velocity squared - mass => Species(PartSpecies(PartID_IN))%MassIC ) ! mass of bombarding particle + mass => Species(SpecID)%MassIC ) ! mass of bombarding particle eps_e = 0.5*mass*velo2*Joule2eV ! Incident electron energy [eV] ASSOCIATE( alpha0 => 1.5*Te0 ,& ! Energy normalization parameter alpha2 => 6.0*Te0 ) ! Energy normalization parameter @@ -245,34 +275,34 @@ SUBROUTINE SecondaryElectronEmission(PartID_IN,locBCID,ProductSpec,ProductSpecNb iRan = iRan - W0 IF(iRan.LT.W1)THEN ! 1 SEE !ASSOCIATE( P10 => 1.5*W1/eps_e ) - ProductSpec(2) = SurfModResultSpec(locBCID,PartSpecies(PartID_IN)) ! Species of the injected electron + ProductSpec(2) = SurfModResultSpec(locBCID,SpecID) ! Species of the injected electron ProductSpecNbr = 1 ! Create one new particle - ProductSpec(1) = PartSpecies(PartID_IN) ! Reflect old particle + ProductSpec(1) = SpecID ! Reflect old particle !const = P10 ! Store constant here for usage in VeloFromDistribution() !END ASSOCIATE ELSE ! 2 SEE !ASSOCIATE( P20 => 3.0*W2/(eps_e**2) ) - ProductSpec(2) = SurfModResultSpec(locBCID,PartSpecies(PartID_IN)) ! Species of the injected electron + ProductSpec(2) = SurfModResultSpec(locBCID,SpecID) ! Species of the injected electron ProductSpecNbr = 2 ! Create two new particles - ProductSpec(1) = PartSpecies(PartID_IN) ! Reflect old particle + ProductSpec(1) = SpecID ! Reflect old particle !const = P20 ! Store constant here for usage in VeloFromDistribution() !END ASSOCIATE END IF TempErgy = eps_e ! electron energy ELSE - ProductSpec(1) = -PartSpecies(PartID_IN) ! Negative value: Remove bombarding particle and sample + ProductSpec(1) = -SpecID ! Negative value: Remove bombarding particle and sample END IF END ASSOCIATE END ASSOCIATE END IF CASE(9) ! 9: SEE-I when Ar^+ ion bombards surface with 0.01 probability and fixed SEE electron energy of 6.8 eV - ProductSpec(1) = -PartSpecies(PartID_IN) ! Negative value: Remove bombarding particle and sample - IF(Species(PartSpecies(PartID_IN))%ChargeIC.GT.0.0)THEN ! Bombarding positive ion + ProductSpec(1) = -SpecID ! Negative value: Remove bombarding particle and sample + IF(Species(SpecID)%ChargeIC.GT.0.0)THEN ! Bombarding positive ion CALL RANDOM_NUMBER(iRan) ! 1st random number ASSOCIATE( eps_e => 6.8 )! Ejected electron energy [eV] IF(iRan.LT.0.01)THEN ! SEE-I: gamma=0.01 for the bombarding Ar^+ ions - ProductSpec(2) = SurfModResultSpec(locBCID,PartSpecies(PartID_IN)) ! Species of the injected electron + ProductSpec(2) = SurfModResultSpec(locBCID,SpecID) ! Species of the injected electron ProductSpecNbr = 1 ! Create one new particle TempErgy = SQRT(2.*eps_e*ElementaryCharge/ElectronMass) ! Velocity of emitted secondary electron in [m/s] END IF @@ -282,14 +312,13 @@ SUBROUTINE SecondaryElectronEmission(PartID_IN,locBCID,ProductSpec,ProductSpecNb CASE(10) ! 10: SEE-I (bombarding electrons are removed, Ar+ on copper is considered for SEE) ! by J.G. Theis "Computing the Paschen curve for argon with speed-limited particle-in-cell simulation", 2021 ! Plasmas 28, 063513, doi: 10.1063/5.0051095 - ProductSpec(1) = -PartSpecies(PartID_IN) ! Negative value: Remove bombarding particle and sample + ProductSpec(1) = -SpecID ! Negative value: Remove bombarding particle and sample ProductSpecNbr = 0 ! do not create new particle (default value) IF(PARTISELECTRON(PartID_IN))THEN ! Bombarding electron RETURN ! nothing to do - ELSEIF(Species(PartSpecies(PartID_IN))%ChargeIC.GT.0.0)THEN ! Positive bombarding ion - ASSOCIATE (velo2 => PartState(4,PartID_IN)**2 + PartState(5,PartID_IN)**2 + PartState(6,PartID_IN)**2 ,& - mass => Species(PartSpecies(PartID_IN))%MassIC )! mass of bombarding particle + ELSEIF(Species(SpecID)%ChargeIC.GT.0.0)THEN ! Positive bombarding ion + ASSOCIATE (mass => Species(SpecID)%MassIC )! mass of bombarding particle ! Electron energy in [eV] eps_e = 0.5*mass*velo2/ElementaryCharge IF(eps_e.LT.700) THEN @@ -300,7 +329,7 @@ SUBROUTINE SecondaryElectronEmission(PartID_IN,locBCID,ProductSpec,ProductSpecNb END ASSOCIATE CALL RANDOM_NUMBER(iRan) IF(iRan.LT.SEE_Prob)THEN - ProductSpec(2) = SurfModResultSpec(locBCID,PartSpecies(PartID_IN)) ! Species of the injected electron + ProductSpec(2) = SurfModResultSpec(locBCID,SpecID) ! Species of the injected electron ProductSpecNbr = 1 ! Create one new particle TempErgy = 0.0 ! emit electrons with zero velocity END IF @@ -311,12 +340,11 @@ SUBROUTINE SecondaryElectronEmission(PartID_IN,locBCID,ProductSpec,ProductSpecNb CASE(11) ! 11: SEE-E by e- on quartz (SiO2) by A. Dunaevsky, "Secondary electron emission from dielectric materials of a Hall ! thruster with segmented electrodes", 2003 ! PHYSICS OF PLASMAS, VOLUME 10, NUMBER 6, DOI: 10.1063/1.1568344 - ProductSpec(1) = -PartSpecies(PartID_IN) ! Negative value: Remove bombarding particle and sample + ProductSpec(1) = -SpecID ! Negative value: Remove bombarding particle and sample ProductSpecNbr = 0 ! do not create new particle (default value) IF(PARTISELECTRON(PartID_IN))THEN ! Bombarding electron - ASSOCIATE (velo2 => PartState(4,PartID_IN)**2 + PartState(5,PartID_IN)**2 + PartState(6,PartID_IN)**2 ,& - mass => Species(PartSpecies(PartID_IN))%MassIC )! mass of bombarding particle + ASSOCIATE (mass => Species(SpecID)%MassIC )! mass of bombarding particle ! Electron energy in [eV] eps_e = 0.5*mass*velo2*Joule2eV ! Incident electron energy [eV] @@ -335,7 +363,7 @@ SUBROUTINE SecondaryElectronEmission(PartID_IN,locBCID,ProductSpec,ProductSpecNb IF(iRan.LT.SEE_Prob) ProductSpecNbr = ProductSpecNbr + 1 ! Create one additional electron ! If the electron is reflected (ProductSpecNbr=1) or multiple electrons are created (ProductSpecNbr>1) - IF(ProductSpecNbr.GT.0) ProductSpec(2) = SurfModResultSpec(locBCID,PartSpecies(PartID_IN)) ! Species of the injected electron + IF(ProductSpecNbr.GT.0) ProductSpec(2) = SurfModResultSpec(locBCID,SpecID) ! Species of the injected electron ! When more than 1 electron is created, give them all part of the impacting energy, otherwise reflect the primary electron IF(ProductSpecNbr.GT.1) eps_e = eps_e/REAL(ProductSpecNbr) ! [eV] @@ -343,7 +371,7 @@ SUBROUTINE SecondaryElectronEmission(PartID_IN,locBCID,ProductSpec,ProductSpecNb ! Velocity of reflected primary or secondary electrons in [m/s] TempErgy = SQRT(2.*eps_e*ElementaryCharge/ElectronMass) - ELSEIF(Species(PartSpecies(PartID_IN))%ChargeIC.GT.0.0)THEN ! Positive bombarding ion + ELSEIF(Species(SpecID)%ChargeIC.GT.0.0)THEN ! Positive bombarding ion RETURN ! nothing to do ELSE ! Neutral bombarding particle RETURN ! nothing to do diff --git a/src/particles/surfacemodel/surfacemodel_analyze.f90 b/src/particles/surfacemodel/surfacemodel_analyze.f90 index 24ab955c0..50c9e6265 100644 --- a/src/particles/surfacemodel/surfacemodel_analyze.f90 +++ b/src/particles/surfacemodel/surfacemodel_analyze.f90 @@ -149,12 +149,12 @@ SUBROUTINE AnalyzeSurface(Time) USE MOD_Analyze_Vars ,ONLY: DoSurfModelAnalyze USE MOD_SurfaceModel_Analyze_Vars USE MOD_Restart_Vars ,ONLY: DoRestart -USE MOD_Particle_Boundary_Vars ,ONLY: nComputeNodeSurfSides,PartBound -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ +USE MOD_Particle_Boundary_Vars ,ONLY: PartBound USE MOD_SurfaceModel_Vars ,ONLY: nPorousBC, PorousBC USE MOD_Particle_Vars ,ONLY: nSpecies,UseNeutralization,NeutralizationBalanceGlobal,Species +#if USE_MPI +USE MOD_Particle_Boundary_Vars ,ONLY: SurfCOMM +#endif /*USE_MPI*/ #if USE_HDG USE MOD_Analyze_Vars ,ONLY: EDC USE MOD_Analyze_Vars ,ONLY: CalcElectricTimeDerivative @@ -182,14 +182,17 @@ SUBROUTINE AnalyzeSurface(Time) INTEGER :: iEDCBC,i,iBoundary,iPartBound2 #endif /*USE_HDG*/ !=================================================================================================================================== -IF((nComputeNodeSurfSides.EQ.0).AND.(.NOT.CalcBoundaryParticleOutput).AND.(.NOT.UseNeutralization).AND.(.NOT.CalcElectronSEE)) RETURN IF(.NOT.DoSurfModelAnalyze) RETURN + +! Only proceed with processors, which have a surface side (as determined in InitParticleBoundarySurfSides) +#if USE_MPI +IF(SurfCOMM%UNICATOR.EQ.MPI_COMM_NULL) RETURN +#endif /*USE_MPI*/ + SurfModelAnalyzeSampleTime = Time - SurfModelAnalyzeSampleTime ! Set SurfModelAnalyzeSampleTime=Time at the end of this routine OutputCounter = 2 unit_index = 636 -#if USE_MPI -IF(PartMPI%MPIRoot)THEN -#endif /*USE_MPI*/ +IF(MPIRoot)THEN INQUIRE(UNIT = unit_index , OPENED = isOpen) IF(.NOT.isOpen)THEN outfile = 'SurfaceAnalyze.csv' @@ -269,22 +272,22 @@ SUBROUTINE AnalyzeSurface(Time) WRITE(unit_index,'(A)') '' END IF END IF -#if USE_MPI END IF -#endif /*USE_MPI*/ !=================================================================================================================================== ! Analyze Routines !=================================================================================================================================== IF (CalcSurfCollCounter) CALL GetCollCounter(SurfCollNum,AdsorptionNum,DesorptionNum) IF (CalcPorousBCInfo) CALL GetPorousBCInfo() +#if USE_MPI IF (CalcBoundaryParticleOutput) CALL SyncBoundaryParticleOutput() IF (CalcElectronSEE) CALL SyncElectronSEE() +#endif /*USE_MPI*/ !=================================================================================================================================== ! Output Analyzed variables !=================================================================================================================================== #if USE_MPI -IF(PartMPI%MPIRoot)THEN +IF(MPIRoot)THEN #endif /*USE_MPI*/ WRITE(unit_index,'(E23.16E3)',ADVANCE='NO') Time IF(CalcSurfCollCounter)THEN @@ -412,8 +415,8 @@ SUBROUTINE AnalyzeSurface(Time) ! Reset BPO containers DO iPartBound = 1, BPO%NPartBoundaries DO iSpec = 1, BPO%NSpecies - ! Reset PartMPI%MPIRoot counters after writing the data to the file, - ! non-PartMPI%MPIRoot are reset in SyncBoundaryParticleOutput() + ! Reset MPIRoot counters after writing the data to the file, + ! non-MPIRoot are reset in SyncBoundaryParticleOutput() BPO%RealPartOut(iPartBound,iSpec) = 0. END DO ! iSpec = 1, BPO%NSpecies END DO ! iPartBound = 1, BPO%NPartBoundaries @@ -428,8 +431,8 @@ SUBROUTINE AnalyzeSurface(Time) ELSE CALL WriteDataInfo(unit_index,RealScalar=SEE%RealElectronOut(iPartBound)/SurfModelAnalyzeSampleTime) END IF ! ABS(SurfModelAnalyzeSampleTime).LE.0.0 - ! Reset PartMPI%MPIRoot counters after writing the data to the file, - ! non-PartMPI%MPIRoot are reset in SyncBoundaryParticleOutput() + ! Reset MPIRoot counters after writing the data to the file, + ! non-MPIRoot are reset in SyncBoundaryParticleOutput() SEE%RealElectronOut(iPartBound) = 0. END DO ! iPartBound = 1, SEE%NPartBoundaries END IF ! CalcElectronSEE @@ -590,7 +593,7 @@ SUBROUTINE GetCollCounter(SurfCollNum,AdsorbNum, DesorbNum) USE MOD_Particle_Vars ,ONLY: nSpecies USE MOD_SurfaceModel_Analyze_Vars ,ONLY: SurfAnalyzeCount, SurfAnalyzeNumOfAds, SurfAnalyzeNumOfDes #if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI +USE MOD_Particle_Boundary_Vars ,ONLY: SurfCOMM #endif /*USE_MPI*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -611,14 +614,14 @@ SUBROUTINE GetCollCounter(SurfCollNum,AdsorbNum, DesorbNum) END DO #if USE_MPI -IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,SurfCollNum ,nSpecies,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM,IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE,AdsorbNum ,nSpecies,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM,IERROR) - CALL MPI_REDUCE(MPI_IN_PLACE,DesorbNum ,nSpecies,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM,IERROR) +IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,SurfCollNum ,nSpecies,MPI_INTEGER,MPI_SUM,0,SurfCOMM%UNICATOR,IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,AdsorbNum ,nSpecies,MPI_INTEGER,MPI_SUM,0,SurfCOMM%UNICATOR,IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,DesorbNum ,nSpecies,MPI_INTEGER,MPI_SUM,0,SurfCOMM%UNICATOR,IERROR) ELSE - CALL MPI_REDUCE(SurfCollNum ,SurfCollNum ,nSpecies,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM,IERROR) - CALL MPI_REDUCE(AdsorbNum ,AdsorbNum ,nSpecies,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM,IERROR) - CALL MPI_REDUCE(DesorbNum ,DesorbNum ,nSpecies,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM,IERROR) + CALL MPI_REDUCE(SurfCollNum ,SurfCollNum ,nSpecies,MPI_INTEGER,MPI_SUM,0,SurfCOMM%UNICATOR,IERROR) + CALL MPI_REDUCE(AdsorbNum ,AdsorbNum ,nSpecies,MPI_INTEGER,MPI_SUM,0,SurfCOMM%UNICATOR,IERROR) + CALL MPI_REDUCE(DesorbNum ,DesorbNum ,nSpecies,MPI_INTEGER,MPI_SUM,0,SurfCOMM%UNICATOR,IERROR) END IF #endif /*USE_MPI*/ @@ -639,7 +642,7 @@ SUBROUTINE GetPorousBCInfo() USE MOD_SurfaceModel_Vars ,ONLY: nPorousBC USE MOD_SurfaceModel_Analyze_Vars ,ONLY: PorousBCOutput #if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI +USE MOD_Particle_Boundary_Vars ,ONLY: SurfCOMM #endif /*USE_MPI*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -652,16 +655,14 @@ SUBROUTINE GetPorousBCInfo() INTEGER :: iPBC !=================================================================================================================================== #if USE_MPI -IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE , PorousBCOutput, 5*nPorousBC, MPI_DOUBLE_PRECISION, MPI_SUM, 0, PartMPI%COMM, iError) +IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE , PorousBCOutput, 5*nPorousBC, MPI_DOUBLE_PRECISION, MPI_SUM, 0, SurfCOMM%UNICATOR, iError) ELSE - CALL MPI_REDUCE(PorousBCOutput, PorousBCOutput, 5*nPorousBC, MPI_DOUBLE_PRECISION, MPI_SUM, 0, PartMPI%COMM, iError) + CALL MPI_REDUCE(PorousBCOutput, PorousBCOutput, 5*nPorousBC, MPI_DOUBLE_PRECISION, MPI_SUM, 0, SurfCOMM%UNICATOR, iError) END IF #endif /*USE_MPI*/ -#if USE_MPI -IF(PartMPI%MPIRoot)THEN -#endif /*USE_MPI*/ +IF(MPIRoot)THEN DO iPBC = 1, nPorousBC IF(PorousBCOutput(1,iPBC).GT.0.0)THEN ! Pumping Speed (Output(2)) is the sum of all elements (counter over particles exiting through pump) @@ -669,9 +670,7 @@ SUBROUTINE GetPorousBCInfo() PorousBCOutput(3:5,iPBC) = PorousBCOutput(3:5,iPBC) / PorousBCOutput(1,iPBC) END IF END DO -#if USE_MPI END IF -#endif /*USE_MPI*/ END SUBROUTINE GetPorousBCInfo @@ -679,13 +678,12 @@ END SUBROUTINE GetPorousBCInfo !=================================================================================================================================== !> Synchronize BoundaryParticleOutput analyze arrays !=================================================================================================================================== +#if USE_MPI SUBROUTINE SyncBoundaryParticleOutput() ! MODULES -#if USE_MPI USE MOD_Globals USE MOD_SurfaceModel_Analyze_Vars ,ONLY: BPO -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ +USE MOD_Particle_Boundary_Vars ,ONLY: SurfCOMM ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -694,41 +692,36 @@ SUBROUTINE SyncBoundaryParticleOutput() ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -#if USE_MPI REAL :: SendBuf(1:BPO%NPartBoundaries*BPO%NSpecies) INTEGER :: SendBufSize -#endif /*USE_MPI*/ !=================================================================================================================================== -#if USE_MPI SendBufSize = BPO%NPartBoundaries*BPO%NSpecies -IF(PartMPI%MPIRoot)THEN - ! Map 2D array to vector for sending via MPI - SendBuf = RESHAPE(BPO%RealPartOut,(/SendBufSize/)) - CALL MPI_REDUCE(MPI_IN_PLACE,SendBuf(1:SendBufSize),SendBufSize,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) + +! Map 2D array to vector for sending via MPI +SendBuf = RESHAPE(BPO%RealPartOut,(/SendBufSize/)) +IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,SendBuf(1:SendBufSize),SendBufSize,MPI_DOUBLE_PRECISION,MPI_SUM,0,SurfCOMM%UNICATOR,IERROR) ! MAP vector back to 2D array BPO%RealPartOut = RESHAPE(SendBuf,(/BPO%NPartBoundaries,BPO%NSpecies/)) ELSE - ! Map 2D array to vector for sending via MPI - SendBuf = RESHAPE(BPO%RealPartOut,(/SendBufSize/)) - CALL MPI_REDUCE(SendBuf(1:SendBufSize),0,SendBufSize,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) - ! Reset non PartMPI%MPIRoot counters, PartMPI%MPIRoot counters are reset after writing the data to the file + CALL MPI_REDUCE(SendBuf(1:SendBufSize),0,SendBufSize,MPI_DOUBLE_PRECISION,MPI_SUM,0,SurfCOMM%UNICATOR,IERROR) + ! Reset non SurfCOMM%UNICATOR counters, SurfCOMM%UNICATOR counters are reset after writing the data to the file BPO%RealPartOut = 0. END IF -#endif /*USE_MPI*/ END SUBROUTINE SyncBoundaryParticleOutput +#endif /*USE_MPI*/ !=================================================================================================================================== !> Synchronize CalcElectronSEE analyze arrays !=================================================================================================================================== +#if USE_MPI SUBROUTINE SyncElectronSEE() ! MODULES -#if USE_MPI USE MOD_Globals USE MOD_SurfaceModel_Analyze_Vars ,ONLY: SEE -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ +USE MOD_Particle_Boundary_Vars ,ONLY: SurfCOMM ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -738,17 +731,16 @@ SUBROUTINE SyncElectronSEE() !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES !=================================================================================================================================== -#if USE_MPI -IF (PartMPI%MPIRoot) THEN - CALL MPI_REDUCE(MPI_IN_PLACE , SEE%RealElectronOut, SEE%NPartBoundaries,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) +IF (MPIRoot) THEN + CALL MPI_REDUCE(MPI_IN_PLACE , SEE%RealElectronOut, SEE%NPartBoundaries,MPI_DOUBLE_PRECISION,MPI_SUM,0,SurfCOMM%UNICATOR,IERROR) ELSE - CALL MPI_REDUCE(SEE%RealElectronOut , 0 , SEE%NPartBoundaries,MPI_DOUBLE_PRECISION,MPI_SUM,0,PartMPI%COMM,IERROR) - ! Reset non PartMPI%MPIRoot counters, PartMPI%MPIRoot counters are reset after writing the data to the file + CALL MPI_REDUCE(SEE%RealElectronOut , 0 , SEE%NPartBoundaries,MPI_DOUBLE_PRECISION,MPI_SUM,0,SurfCOMM%UNICATOR,IERROR) + ! Reset non MPIRoot counters, MPIRoot counters are reset after writing the data to the file SEE%RealElectronOut = 0. END IF -#endif /*USE_MPI*/ END SUBROUTINE SyncElectronSEE +#endif /*USE_MPI*/ !=================================================================================================================================== @@ -756,7 +748,7 @@ END SUBROUTINE SyncElectronSEE !=================================================================================================================================== SUBROUTINE InitBoundaryParticleOutput() ! MODULES -USE MOD_Globals ,ONLY: CollectiveStop,UNIT_stdOut +USE MOD_Globals USE MOD_SurfaceModel_Analyze_Vars ,ONLY: BPO USE MOD_Particle_Boundary_Vars ,ONLY: nPartBound,PartBound USE MOD_ReadInTools ,ONLY: GETLOGICAL,GETINT,GETINTARRAY @@ -773,14 +765,20 @@ SUBROUTINE InitBoundaryParticleOutput() USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance #endif /*USE_LOADBALANCE*/ #endif /*USE_HDG*/ -USE MOD_Mesh_Vars ,ONLY: nBCs +USE MOD_Mesh_Vars ,ONLY: nBCs,BC,nBCSides,BoundaryName +USE MOD_TimeDisc_Vars ,ONLY: iter +USE MOD_Mesh_Vars ,ONLY: SurfElem +USE MOD_Interpolation_Vars ,ONLY: wGPSurf ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------! ! INPUT / OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -INTEGER :: iPartBound,iSpec,iBPO,iBC +INTEGER :: iPartBound,iSpec,iBPO,iBC,BCSideID +REAL,ALLOCATABLE :: TotalSurfArea(:) +CHARACTER(LEN=32) :: hilf +!REAL :: area !=================================================================================================================================== DoSurfModelAnalyze = .TRUE. BPO%NPartBoundaries = GETINT('BPO-NPartBoundaries') @@ -847,17 +845,15 @@ SUBROUTINE InitBoundaryParticleOutput() SWRITE(UNIT_stdOut,'(A,I0)')' iPartBound = ',iPartBound SWRITE(UNIT_stdOut,'(A,A)') ' SourceName = ',TRIM(PartBound%SourceBoundName(iPartBound)) SWRITE(UNIT_stdOut,'(A,I0)')' Condition = ',PartBound%TargetBoundCond(iPartBound) - SWRITE(UNIT_stdOut,'(A)')'\n Conditions are'//& - ' OpenBC = 1 \n'//& - ' ReflectiveBC = 2 \n'//& - ' PeriodicBC = 3 \n'//& - ' SimpleAnodeBC = 4 \n'//& - ' SimpleCathodeBC = 5 \n'//& - ' RotPeriodicBC = 6 \n'//& - ' SymmetryBC = 10 \n'//& - ' SymmetryAxis = 11 ' - CALL CollectiveStop(__STAMP__& - ,'PartBound%TargetBoundCond(iPartBound) is not implemented for CalcBoundaryParticleOutput',& + SWRITE(UNIT_stdOut,'(A)')'\n Conditions and availability are'//& + ' OpenBC = 1 (yes)\n'//& + ' ReflectiveBC = 2 (yes)\n'//& + ' PeriodicBC = 3 (no)\n'//& + ' RotPeriodicBC = 6 (no)\n'//& + ' RotPeriodicInterPlaneBC = 6 (no)\n'//& + ' SymmetryBC = 10 (no)\n'//& + ' SymmetryAxis = 11 (no)' + CALL CollectiveStop(__STAMP__,'PartBound%TargetBoundCond(iPartBound) is not implemented for CalcBoundaryParticleOutput',& IntInfo=PartBound%TargetBoundCond(iPartBound)) END IF ! PartBound%NbrOfSpeciesSwaps(iPartBound).GT.0 END IF ! .NOT.ANY(PartBound%TargetBoundCond(iPartBound).EQ. ... @@ -873,14 +869,48 @@ SUBROUTINE InitBoundaryParticleOutput() CASE(SEE_MODELS_ID) ! all secondary electron models CASE DEFAULT - CALL CollectiveStop(__STAMP__,'CalcBoundaryParticleOutput not implemented for this '//& - 'PartBound%SurfaceModel(iPartBound). Either select different surface model or activate NbrOfSpeciesSwaps',& + WRITE(UNIT=hilf,FMT='(I0)') iPartBound + CALL CollectiveStop(__STAMP__,'CalcBoundaryParticleOutput not implemented for '//& + 'PartBound%SurfaceModel(iPartBound='//TRIM(hilf)//'). Either select different surface model or activate NbrOfSpeciesSwaps',& IntInfo=PartBound%SurfaceModel(iPartBound)) END SELECT END IF ! PartBound%NbrOfSpeciesSwaps(iPartBound).GT.0 END IF ! PartBound%TargetBoundCond(BPO%PartBoundaries(iPartBound).EQ.2) END DO ! iPartBound = 1, BPO%NPartBoundaries +! Display the total area of the all BPO%NPartBoundaries. MPI requires all-reduce to root process +IF(iter.EQ.0)THEN ! First iteration: Only output this information once + ALLOCATE(TotalSurfArea(1:BPO%NPartBoundaries)) + TotalSurfArea = 0. + ! Loop over all BC sides and get surface area + DO BCSideID = 1,nBCSides + ! Get particle boundary ID + iPartBound = PartBound%MapToPartBC(BC(BCSideID)) + ! get BPO boundary ID + iBPO = BPO%BCIDToBPOBCID(iPartBound) + ! Check if this boundary is tracked + IF(iBPO.GT.0)THEN + TotalSurfArea(iBPO) = TotalSurfArea(iBPO) + SUM(SurfElem(:,:,BCSideID)*wGPSurf(:,:)) + END IF ! iBPO.GT.0 + END DO ! BCSideID = 1,nBCSides +#if USE_MPI + IF(MPIroot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE , TotalSurfArea , BPO%NPartBoundaries , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + WRITE(UNIT_stdOut,'(A)') "Total area used for BoundaryParticleOutput (BPO):" + DO iBPO = 1, BPO%NPartBoundaries + IF(iBPO.GT.9)THEN + WRITE(UNIT_stdOut,'(A,I0,A,ES15.7,A)') "BPO-",iBPO,": ",TotalSurfArea(iBPO)," "//TRIM(BoundaryName(BPO%FieldBoundaries(iBPO))) + ELSE + WRITE(UNIT_stdOut,'(A,I0,A,ES16.7,A)') "BPO-",iBPO,": ",TotalSurfArea(iBPO)," "//TRIM(BoundaryName(BPO%FieldBoundaries(iBPO))) + END IF ! iBPO.GT.9 + END DO ! iBPO = 1, BPO%NPartBoundaries + ELSE + CALL MPI_REDUCE(TotalSurfArea , 0 , BPO%NPartBoundaries , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + END IF +#endif /*USE_MPI*/ + DEALLOCATE(TotalSurfArea) +END IF ! iter.EQ.0 + END SUBROUTINE InitBoundaryParticleOutput @@ -891,6 +921,8 @@ END SUBROUTINE InitBoundaryParticleOutput !> 1) Check if secondary electron emission occurs !> 1.1) Count number of different SEE boundaries via reflective particle BC !> 1.2) Count number of different photon SEE boundaries +!> 1.3) Count number of ray tracing photon SEE boundaries. WARNING: The combination of Init-based photon SEE and ray tracing photon +! SEE is not allowed !> 2.) Create Mapping from SEE BC index to particle BC index !> 2.1) Create mapping for reactive surface SEE (non-photon impacts) !> 2.2) Create mapping for photon-surface SEE @@ -939,13 +971,26 @@ SUBROUTINE InitCalcElectronSEE() END DO NPartBoundariesPhotonSEE = SEE%NPartBoundaries - NPartBoundariesReflectiveSEE +! 1.3) Count number of ray tracing photon SEE boundaries. WARNING: The combination of Init-based photon SEE and ray tracing photon +! SEE is not allowed +DO iPartBound = 1, nPartBound + IF(PartBound%PhotonSEEYield(iPartBound).GT.0.0)THEN + ! Sanity checks + IF(NPartBoundariesPhotonSEE.GT.0) CALL abort(__STAMP__,'The combination of Init-based + ray tracing photon SEE is not allowed!') + ! Remove the following check when the model is implemented (deposited charge holes by SEE) + IF(PartBound%Dielectric(iPartBound)) CALL abort(__STAMP__,'Dielectric surfaces and ray tracing ist not implemented') + SEE%NPartBoundaries = SEE%NPartBoundaries + 1 + END IF ! PartBound%PhotonSEEYield(iPartBound).GT.0.0 +END DO ! iPartBound = 1, nPartBound +NPartBoundariesPhotonSEE = SEE%NPartBoundaries - NPartBoundariesReflectiveSEE + ! If not SEE boundaries exist, no measurement of the current can be performed IF(SEE%NPartBoundaries.EQ.0) RETURN ! Automatically activate when CalcBoundaryParticleOutput=T IF(CalcBoundaryParticleOutput)THEN CalcElectronSEE = .TRUE. - CALL PrintOption('SEE current measurement activated (CalcBoundaryParticleOutput=T): CalcElectronSEE','INFO',& + CALL PrintOption('SEE current activated (CalcBoundaryParticleOutput=T): CalcElectronSEE','INFO',& LogOpt=CalcElectronSEE) ELSE CalcElectronSEE = GETLOGICAL('CalcElectronSEE','.FALSE.') @@ -969,7 +1014,7 @@ SUBROUTINE InitCalcElectronSEE() SEE%PartBoundaries(SEE%NPartBoundaries) = iPartBound END SELECT END DO ! iPartBound=1,nPartBound -! 2.2) Create mapping for photon-surface SEE +! 2.2) Create mapping for photon-surface SEE (Init-based) DO iSpec=1,nSpecies DO iInit=1, Species(iSpec)%NumberOfInits IF(Species(iSpec)%Init(iInit)%PartBCIndex.GT.0)THEN @@ -980,6 +1025,13 @@ SUBROUTINE InitCalcElectronSEE() END IF END DO END DO +! 2.3) Create mapping for photon-surface SEE (ray tracing) +DO iPartBound = 1, nPartBound + IF(PartBound%PhotonSEEYield(iPartBound).GT.0.0)THEN + SEE%NPartBoundaries = SEE%NPartBoundaries + 1 + SEE%PartBoundaries(SEE%NPartBoundaries) = iPartBound + END IF ! PartBound%PhotonSEEYield(iPartBound).GT.0.0 +END DO ! iPartBound = 1, nPartBound ! Allocate the container ALLOCATE(SEE%RealElectronOut(1:SEE%NPartBoundaries)) diff --git a/src/particles/surfacemodel/surfacemodel_init.f90 b/src/particles/surfacemodel/surfacemodel_init.f90 index 35beb1274..ca2251d29 100644 --- a/src/particles/surfacemodel/surfacemodel_init.f90 +++ b/src/particles/surfacemodel/surfacemodel_init.f90 @@ -49,6 +49,7 @@ SUBROUTINE DefineParametersSurfModel() CALL prms%CreateRealOption( 'Part-SurfaceModel-SEE-Te' , 'Bulk electron temperature for SEE model by Morozov2004 in Kelvin (default corresponds to 50 eV)' , '5.80226250308285e5') CALL prms%CreateLogicalOption( 'Part-SurfaceModel-SEE-Te-automatic' , 'Automatically set the bulk electron temperature by using the global electron temperature for SEE model by Morozov2004' , '.FALSE.') +CALL prms%CreateRealArrayOption('Part-Boundary[$]-SurfModSEEPowerFit' , 'SEE Power-fit model (SurfaceModel = 4): coefficients of the form a*E(eV)^b, input as (a,b)', numberedmulti=.TRUE.,no=2) END SUBROUTINE DefineParametersSurfModel @@ -60,10 +61,11 @@ SUBROUTINE InitSurfaceModel() USE MOD_Globals USE MOD_Globals_Vars ,ONLY: Kelvin2eV USE MOD_Particle_Vars ,ONLY: nSpecies,Species,usevMPF -USE MOD_ReadInTools ,ONLY: GETINT,GETREAL,GETLOGICAL,GETSTR +USE MOD_ReadInTools ,ONLY: GETINT,GETREAL,GETLOGICAL,GETSTR,GETREALARRAY USE MOD_Particle_Boundary_Vars ,ONLY: nPartBound,PartBound USE MOD_SurfaceModel_Vars ,ONLY: BulkElectronTempSEE,SurfModSEEelectronTempAutoamtic USE MOD_SurfaceModel_Vars ,ONLY: SurfModResultSpec,SurfModEnergyDistribution,SurfModEmissionEnergy,SurfModEmissionYield +USE MOD_SurfaceModel_Vars ,ONLY: SurfModSEEPowerFit USE MOD_Particle_Vars ,ONLY: CalcBulkElectronTemp,BulkElectronTemp !----------------------------------------------------------------------------------------------------------------------------------- ! IMPLICIT VARIABLE HANDLING @@ -97,24 +99,21 @@ SUBROUTINE InitSurfaceModel() ALLOCATE(SumOfResultSpec(nPartBound)) SumOfResultSpec = 0 -! Loop all species -DO iSpec = 1,nSpecies - WRITE(UNIT=hilf,FMT='(I0)') iSpec - - ! Loop particle boundaries - DO iPartBound=1,nPartBound - IF(.NOT.PartBound%Reactive(iPartBound)) CYCLE - WRITE(UNIT=hilf2,FMT='(I0)') iPartBound - hilf3=TRIM(hilf)//'-PartBound'//TRIM(hilf2) - SELECT CASE(PartBound%SurfaceModel(iPartBound)) - CASE(SEE_MODELS_ID) - ! 5: SEE by Levko2015 - ! 6: SEE by Pagonakis2016 (originally from Harrower1956) - ! 7: SEE-I (bombarding electrons are removed, Ar+ on different materials is considered for SEE) - ! 8: SEE-E (e- on dielectric materials is considered for SEE and three different outcomes) - ! 9: SEE-I when Ar^+ ion bombards surface with 0.01 probability and fixed SEE electron energy of 6.8 eV - !10: SEE-I (bombarding electrons are removed, Ar+ on copper is considered for SEE) -!----------------------------------------------------------------------------------------------------------------------------------- +ALLOCATE(SurfModSEEPowerFit(1:2, 1:nPartBound)) +SurfModSEEPowerFit = 0 + +! Loop particle boundaries +DO iPartBound=1,nPartBound + IF(.NOT.PartBound%Reactive(iPartBound)) CYCLE + WRITE(UNIT=hilf2,FMT='(I0)') iPartBound + !--------------------------------------------------------------------------------------------------------------------------------- + ! Read-in parameters for all SEE models + SELECT CASE(PartBound%SurfaceModel(iPartBound)) + CASE(SEE_MODELS_ID) + ! Loop all species + DO iSpec = 1,nSpecies + WRITE(UNIT=hilf,FMT='(I0)') iSpec + hilf3=TRIM(hilf)//'-PartBound'//TRIM(hilf2) SurfModResultSpec(iPartBound,iSpec) = GETINT('Part-Species'//TRIM(hilf3)//'-ResultSpec') SumOfResultSpec(iPartBound) = SumOfResultSpec(iPartBound) + SurfModResultSpec(iPartBound,iSpec) IF(SumOfResultSpec(iPartBound).EQ.-nSpecies) CALL abort(__STAMP__,& @@ -134,27 +133,37 @@ SUBROUTINE InitSurfaceModel() END IF ! .NOT.(ALMOSTEQUALRELATIVE(MPFiSpec,MPFresultSpec,1e-3)) END IF ! MPFresultSpec.NE.-1 END IF ! .NOT.usevMPF - ! Set specific distributions functions - IF(PartBound%SurfaceModel(iPartBound).EQ.8)THEN - SurfModEnergyDistribution(iPartBound) = 'Morozov2004' - SurfModelElectronTemp = .TRUE. - ELSEIF(PartBound%SurfaceModel(iPartBound).EQ.7)THEN - ! Skip already initialized boundaries - IF(SurfModEmissionEnergy(iPartBound).LT.-1.)THEN - ! Note that the define vars help needs to be changed as soon as these parameters are available for other surface models - SurfModEnergyDistribution(iPartBound) = TRIM(GETSTR('Part-Boundary'//TRIM(hilf2)//'-SurfModEnergyDistribution','deltadistribution')) - SurfModEmissionEnergy(iPartBound) = GETREAL('Part-Boundary'//TRIM(hilf2)//'-SurfModEmissionEnergy','-1.0') - IF((SurfModEmissionEnergy(iPartBound).LE.0.).AND.(SurfModEnergyDistribution(iPartBound).EQ.'uniform-energy')) CALL abort(& - __STAMP__,'SEE model with uniform-energy distribution requires Part-BoundaryX-SurfModEmissionEnergy > 0.') - SurfModEmissionYield(iPartBound) = GETREAL('Part-Boundary'//TRIM(hilf2)//'-SurfModEmissionYield' ,'0.13') - END IF ! SurfModEmissionEnergy(iPartBound).LE.0. - ELSE - SurfModEnergyDistribution(iPartBound) = 'deltadistribution' - END IF ! PartBound%SurfaceModel(iPartBound).EQ.8 - END SELECT - END DO ! iPartBound=1,nPartBound - -END DO ! iSpec = 1,nSpecies + END DO ! iSpec = 1,nSpecies + END SELECT + !--------------------------------------------------------------------------------------------------------------------------------- + ! Set the default energy distribution + SurfModEnergyDistribution(iPartBound) = 'deltadistribution' + !--------------------------------------------------------------------------------------------------------------------------------- + ! Read-in and set SEE model specific parameters + SELECT CASE(PartBound%SurfaceModel(iPartBound)) + ! 4: SEE Power-fit model by Goebel & Katz „Fundamentals of Electric Propulsion - Ion and Hall Thrusters“ + CASE(4) + CALL abort(__STAMP__,'SEE model power fit: Implementation not yet finished, regression test and documentation is missing!') + SurfModSEEPowerFit(1:2,iPartBound) = GETREALARRAY('Part-Boundary'//TRIM(hilf2)//'-SurfModSEEPowerFit',2) + ! 5: SEE by Levko2015 + ! 6: SEE by Pagonakis2016 (originally from Harrower1956) + ! 7: SEE-I (bombarding electrons are removed, Ar+ on different materials is considered for SEE) + CASE(7) + ! Note that the define vars help needs to be changed as soon as these parameters are available for other surface models + SurfModEnergyDistribution(iPartBound) = TRIM(GETSTR('Part-Boundary'//TRIM(hilf2)//'-SurfModEnergyDistribution','deltadistribution')) + SurfModEmissionEnergy(iPartBound) = GETREAL('Part-Boundary'//TRIM(hilf2)//'-SurfModEmissionEnergy','-1.0') + IF((SurfModEmissionEnergy(iPartBound).LE.0.).AND.(SurfModEnergyDistribution(iPartBound).EQ.'uniform-energy')) CALL abort(& + __STAMP__,'SEE model with uniform-energy distribution requires Part-BoundaryX-SurfModEmissionEnergy > 0.') + SurfModEmissionYield(iPartBound) = GETREAL('Part-Boundary'//TRIM(hilf2)//'-SurfModEmissionYield' ,'0.13') + ! 8: SEE-E (e- on dielectric materials is considered for SEE and three different outcomes) + CASE(8) + SurfModEnergyDistribution(iPartBound) = 'Morozov2004' + SurfModelElectronTemp = .TRUE. + ! 9: SEE-I when Ar^+ ion bombards surface with 0.01 probability and fixed SEE electron energy of 6.8 eV + !10: SEE-I (bombarding electrons are removed, Ar+ on copper is considered for SEE) + END SELECT + !--------------------------------------------------------------------------------------------------------------------------------- +END DO ! iPartBound=1,nPartBound DEALLOCATE(SumOfResultSpec) @@ -192,6 +201,7 @@ SUBROUTINE FinalizeSurfaceModel() SDEALLOCATE(SurfModEmissionEnergy) SDEALLOCATE(SurfModEmissionYield) SDEALLOCATE(StickingCoefficientData) +SDEALLOCATE(SurfModSEEPowerFit) END SUBROUTINE FinalizeSurfaceModel END MODULE MOD_SurfaceModel_Init diff --git a/src/particles/surfacemodel/surfacemodel_main.f90 b/src/particles/surfacemodel/surfacemodel_main.f90 index 9f06c8796..62892b840 100644 --- a/src/particles/surfacemodel/surfacemodel_main.f90 +++ b/src/particles/surfacemodel/surfacemodel_main.f90 @@ -33,8 +33,8 @@ MODULE MOD_SurfaceModel !=================================================================================================================================== !> Selection and execution of a gas-surface interaction model !> 0.) Initial surface pre-treatment: Porous BC and initialization of charge deposition on dielectrics -!> 1.) species swap -!> 2.) Count and sample the properties BEFORE the surface interaction +!> 1.) Count and sample the properties BEFORE the surface interaction +!> 2.) Perform the species swap !> 3.) Perform the selected gas-surface interaction, currently implemented models: ! 0: Maxwell Scattering ! 5/6/7/8/9/10/11: Secondary Electron Emission @@ -84,8 +84,7 @@ SUBROUTINE SurfaceModel(PartID,SideID,GlobalElemID,n_Loc) INTEGER :: ProductSpecNbr !< number of emitted particles for ProductSpec(2) REAL :: TempErgy !< temperature, energy or velocity used for VeloFromDistribution REAL :: Xitild,Etatild -INTEGER :: PartSpecImpact, locBCID -INTEGER :: iBC, SurfSideID +INTEGER :: PartSpecImpact, locBCID, SurfSideID LOGICAL :: SpecularReflectionOnly,DoSample REAL :: ChargeImpact,PartPosImpact(1:3) !< Charge and position of impact of bombarding particle REAL :: ChargeRefl !< Charge of reflected particle @@ -93,8 +92,6 @@ SUBROUTINE SurfaceModel(PartID,SideID,GlobalElemID,n_Loc) REAL :: ChargeHole !< Charge of SEE electrons holes INTEGER :: i !=================================================================================================================================== -iBC = PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID)) - !=================================================================================================================================== ! 0.) Initial surface pre-treatment !=================================================================================================================================== @@ -111,7 +108,7 @@ SUBROUTINE SurfaceModel(PartID,SideID,GlobalElemID,n_Loc) ! Store info of impacting particle for possible surface charging PartPosImpact(1:3) = LastPartPos(1:3,PartID)+TrackInfo%PartTrajectory(1:3)*TrackInfo%alpha -IF(DoDielectricSurfaceCharge.AND.PartBound%Dielectric(iBC)) THEN ! Surface charging active + dielectric surface contact +IF(DoDielectricSurfaceCharge.AND.PartBound%Dielectric(locBCID)) THEN ! Surface charging active + dielectric surface contact IF(usevMPF)THEN MPF = PartMPF(PartID) ELSE @@ -120,12 +117,7 @@ SUBROUTINE SurfaceModel(PartID,SideID,GlobalElemID,n_Loc) ChargeImpact = Species(PartSpecies(PartID))%ChargeIC*MPF END IF !=================================================================================================================================== -! 1.) Species Swap -!=================================================================================================================================== -IF (PartBound%NbrOfSpeciesSwaps(iBC).GT.0) CALL SpeciesSwap(PartID,SideID) - -!=================================================================================================================================== -! 2.) Count and sample the properties BEFORE the surface interaction +! 1.) Count and sample the properties BEFORE the surface interaction !=================================================================================================================================== ! Counter for surface analyze IF(CalcSurfCollCounter) SurfAnalyzeCount(PartSpecImpact) = SurfAnalyzeCount(PartSpecImpact) + 1 @@ -145,12 +137,16 @@ SUBROUTINE SurfaceModel(PartID,SideID,GlobalElemID,n_Loc) CALL CalcWallSample(PartID,SurfSideID,'old',SurfaceNormal_opt=n_loc) END IF !=================================================================================================================================== +! 2.) Species Swap +!=================================================================================================================================== +IF (PartBound%NbrOfSpeciesSwaps(locBCID).GT.0) CALL SpeciesSwap(PartID,SideID) +!=================================================================================================================================== ! Particle was deleted during the species swap/circular flow, leave the routine !=================================================================================================================================== IF(.NOT.PDM%ParticleInside(PartID)) THEN ! Increase the counter for deleted/absorbed/adsorbed particles IF(CalcSurfCollCounter) SurfAnalyzeNumOfAds(PartSpecImpact) = SurfAnalyzeNumOfAds(PartSpecImpact) + 1 - IF(DoDeposition.AND.DoDielectricSurfaceCharge.AND.PartBound%Dielectric(iBC)) & + IF(DoDeposition.AND.DoDielectricSurfaceCharge.AND.PartBound%Dielectric(locBCID)) & CALL DepositParticleOnNodes(ChargeImpact, PartPosImpact, GlobalElemID) RETURN END IF @@ -188,7 +184,7 @@ SUBROUTINE SurfaceModel(PartID,SideID,GlobalElemID,n_Loc) IF (ProductSpec(2).GT.0) THEN CALL SurfaceModel_ParticleEmission(n_loc, PartID, SideID, ProductSpec, ProductSpecNbr, TempErgy, GlobalElemID,PartPosImpact(1:3)) ! Deposit opposite charge of SEE on node - IF(DoDeposition.AND.DoDielectricSurfaceCharge.AND.PartBound%Dielectric(iBC)) THEN + IF(DoDeposition.AND.DoDielectricSurfaceCharge.AND.PartBound%Dielectric(locBCID)) THEN ! Get MPF IF (usevMPF) THEN IF (RadialWeighting%DoRadialWeighting) THEN @@ -214,7 +210,7 @@ SUBROUTINE SurfaceModel(PartID,SideID,GlobalElemID,n_Loc) !=================================================================================================================================== ! 4.) PIC ONLY: Deposit charges on dielectric surface (when activated), if these were removed/changed in SurfaceModel !=================================================================================================================================== -IF(DoDeposition.AND.DoDielectricSurfaceCharge.AND.PartBound%Dielectric(iBC)) THEN ! Surface charging active + dielectric surface contact +IF(DoDeposition.AND.DoDielectricSurfaceCharge.AND.PartBound%Dielectric(locBCID)) THEN ! Surface charging active + dielectric surface contact IF(.NOT.PDM%ParticleInside(PartID))THEN ! Particle was deleted on surface contact: deposit impacting charge CALL DepositParticleOnNodes(ChargeImpact, PartPosImpact, GlobalElemID) @@ -752,31 +748,35 @@ SUBROUTINE SpeciesSwap(PartID,SideID,targetSpecies_IN) ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -INTEGER :: targetSpecies, iSwaps +INTEGER :: targetSpecies, iSwaps, locBCID REAL :: RanNum -INTEGER :: locBCID +LOGICAL :: PerformSwap !=================================================================================================================================== +PerformSwap = .TRUE. locBCID = PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID)) -CALL RANDOM_NUMBER(RanNum) -IF(RanNum.LE.PartBound%ProbOfSpeciesSwaps(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID)))) THEN +IF(PartBound%ProbOfSpeciesSwaps(locBCID).LT.1.) THEN + CALL RANDOM_NUMBER(RanNum) + PerformSwap = RanNum.LE.PartBound%ProbOfSpeciesSwaps(locBCID) +END IF + +IF(PerformSwap) THEN targetSpecies=-1 ! Dummy initialization value IF(PRESENT(targetSpecies_IN))THEN targetSpecies = targetSpecies_IN ELSE ! Normal swap routine - DO iSwaps=1,PartBound%NbrOfSpeciesSwaps(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID))) - IF (PartSpecies(PartID).eq.PartBound%SpeciesSwaps(1,iSwaps,PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID)))) & - targetSpecies = PartBound%SpeciesSwaps(2,iSwaps,PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID))) + DO iSwaps=1,PartBound%NbrOfSpeciesSwaps(locBCID) + IF (PartSpecies(PartID).EQ.PartBound%SpeciesSwaps(1,iSwaps,locBCID)) targetSpecies = PartBound%SpeciesSwaps(2,iSwaps,locBCID) END DO END IF ! PRESENT(targetSpecies_IN) - !swap species - IF (targetSpecies.eq.0) THEN + ! Swap species + IF (targetSpecies.EQ.0) THEN ! Delete particle -> same as PartBound%OpenBC - CALL RemoveParticle(PartID,BCID=PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID))) - ELSE IF (targetSpecies.gt.0) THEN + CALL RemoveParticle(PartID,BCID=locBCID) + ELSE IF (targetSpecies.GT.0) THEN ! Swap species PartSpecies(PartID)=targetSpecies - END IF ! targetSpecies.eq.0 + END IF ! targetSpecies.EQ.0 END IF ! RanNum.LE.PartBound%ProbOfSpeciesSwaps END SUBROUTINE SpeciesSwap @@ -919,7 +919,7 @@ SUBROUTINE StickingCoefficientModel(PartID,SideID,n_Loc) IF(ParticleSticks) THEN ! Remove the particle from the simulation (total energy was added to the sampled heat flux before the interaction) - CALL RemoveParticle(PartID) + CALL RemoveParticle(PartID,BCID=locBCID) ELSE ! Perform regular Maxwell scattering CALL MaxwellScattering(PartID,SideID,n_Loc) diff --git a/src/particles/surfacemodel/surfacemodel_porous.f90 b/src/particles/surfacemodel/surfacemodel_porous.f90 index f7880e7b0..ff5b73c1f 100644 --- a/src/particles/surfacemodel/surfacemodel_porous.f90 +++ b/src/particles/surfacemodel/surfacemodel_porous.f90 @@ -427,7 +427,7 @@ SUBROUTINE PorousBoundaryRemovalProb_Pressure() USE MOD_Globals USE MOD_DSMC_Vars ,ONLY: DSMC, RadialWeighting USE MOD_Mesh_Vars ,ONLY: nElems,offsetElem -USE MOD_Particle_Boundary_Vars ,ONLY: SurfOnNode, SurfSide2GlobalSide +USE MOD_Particle_Boundary_Vars ,ONLY: SurfTotalSideOnNode, SurfSide2GlobalSide USE MOD_SurfaceModel_Vars ,ONLY: nPorousBC, PorousBC USE MOD_SurfaceModel_Analyze_Vars ,ONLY: CalcPorousBCInfo, PorousBCOutput USE MOD_Particle_Boundary_Vars ,ONLY: nPorousSides, PorousBCProperties_Shared, PorousBCInfo_Shared, SampWallPumpCapacity @@ -454,7 +454,7 @@ SUBROUTINE PorousBoundaryRemovalProb_Pressure() REAL :: SumPartImpinged(nPorousBC) !=================================================================================================================================== -IF (.NOT.SurfOnNode) RETURN +IF (.NOT.SurfTotalSideOnNode) RETURN IF(usevMPF.OR.RadialWeighting%DoRadialWeighting) THEN partWeight = 1. @@ -609,7 +609,7 @@ SUBROUTINE ExchangeImpingedPartPorousBC() USE MOD_MPI_Shared ,ONLY: BARRIER_AND_SYNC USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_SHARED,MPI_COMM_LEADERS_SURF USE MOD_MPI_Shared_Vars ,ONLY: nSurfLeaders,myComputeNodeRank,mySurfRank -USE MOD_Particle_Boundary_Vars ,ONLY: SurfOnNode +USE MOD_Particle_Boundary_Vars ,ONLY: SurfTotalSideOnNode USE MOD_Particle_Boundary_Vars ,ONLY: MapSurfSideToPorousSide_Shared USE MOD_Particle_Boundary_Vars ,ONLY: GlobalSide2SurfSide USE MOD_Particle_Boundary_Vars ,ONLY: SurfMapping @@ -629,7 +629,7 @@ SUBROUTINE ExchangeImpingedPartPorousBC() INTEGER :: RecvRequest(0:nSurfLeaders-1),SendRequest(0:nSurfLeaders-1) !=================================================================================================================================== ! nodes without sampling surfaces do not take part in this routine -IF (.NOT.SurfOnNode) RETURN +IF (.NOT.SurfTotalSideOnNode) RETURN nValues = 2 ! 1.) Collect the information from the proc-local shadow arrays in the compute-node shared array @@ -766,7 +766,7 @@ SUBROUTINE ExchangeRemovalProbabilityPorousBC USE MOD_MPI_Shared ,ONLY: BARRIER_AND_SYNC USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_SHARED,MPI_COMM_LEADERS_SURF USE MOD_MPI_Shared_Vars ,ONLY: nSurfLeaders,myComputeNodeRank,mySurfRank -USE MOD_Particle_Boundary_Vars ,ONLY: SurfOnNode +USE MOD_Particle_Boundary_Vars ,ONLY: SurfTotalSideOnNode USE MOD_Particle_Boundary_Vars ,ONLY: GlobalSide2SurfSide USE MOD_Particle_Boundary_Vars ,ONLY: SurfMapping, MapSurfSideToPorousSide_Shared USE MOD_Particle_Boundary_Vars ,ONLY: PorousBCProperties_Shared,PorousBCProperties_Shared_Win @@ -785,7 +785,7 @@ SUBROUTINE ExchangeRemovalProbabilityPorousBC INTEGER :: RecvRequest(0:nSurfLeaders-1),SendRequest(0:nSurfLeaders-1) !=================================================================================================================================== ! nodes without sampling surfaces do not take part in this routine -IF (.NOT.SurfOnNode) RETURN +IF (.NOT.SurfTotalSideOnNode) RETURN ! 1) Synchronize the removal probability CALL BARRIER_AND_SYNC(PorousBCProperties_Shared_Win,MPI_COMM_SHARED) @@ -909,7 +909,7 @@ SUBROUTINE InitPorousCommunication() USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_LEADERS_SHARED,MPI_COMM_LEADERS_SURF USE MOD_MPI_Shared_Vars ,ONLY: MPIRankSurfLeader USE MOD_MPI_Shared_Vars ,ONLY: myLeaderGroupRank,nSurfLeaders,nLeaderGroupProcs -USE MOD_Particle_Boundary_Vars ,ONLY: SurfOnNode,nComputeNodeSurfTotalSides +USE MOD_Particle_Boundary_Vars ,ONLY: SurfTotalSideOnNode,nComputeNodeSurfTotalSides USE MOD_Particle_Boundary_Vars ,ONLY: SurfMapping USE MOD_Particle_Boundary_Vars ,ONLY: SurfSide2GlobalSide USE MOD_Particle_Boundary_Vars ,ONLY: nPorousSides, PorousBCInfo_Shared @@ -982,7 +982,7 @@ SUBROUTINE InitPorousCommunication() IF (IERROR.NE.MPI_SUCCESS) CALL ABORT(__STAMP__,' MPI Communication error', IERROR) END DO -IF (.NOT.SurfOnNode) RETURN +IF (.NOT.SurfTotalSideOnNode) RETURN SurfMapping(:)%nRecvPorousSides = 0 SurfMapping(:)%nSendPorousSides = 0 diff --git a/src/particles/surfacemodel/surfacemodel_vars.f90 b/src/particles/surfacemodel/surfacemodel_vars.f90 index 5902a2619..a661144b3 100644 --- a/src/particles/surfacemodel/surfacemodel_vars.f90 +++ b/src/particles/surfacemodel/surfacemodel_vars.f90 @@ -52,6 +52,7 @@ MODULE MOD_SurfaceModel_Vars ! converted to eV for usage in the code LOGICAL :: SurfModSEEelectronTempAutoamtic ! BulkElectronTempSEE = BulkElectronTemp, which is calculated ! automatically for the first species ID for electrons +REAL, ALLOCATABLE :: SurfModSEEPowerFit(:,:) ! Power-fit coefficients (1=a, 2=b) of the form: a*T(ev)^b ! === Sticking coefficient from simple models/interpolation REAL, ALLOCATABLE :: StickingCoefficientData(:,:) ! Data for the model using non-bounce and condensation probability diff --git a/src/particles/tracking/particle_intersection.f90 b/src/particles/tracking/particle_intersection.f90 index db8b14e12..ef06ae9bd 100644 --- a/src/particles/tracking/particle_intersection.f90 +++ b/src/particles/tracking/particle_intersection.f90 @@ -54,6 +54,7 @@ MODULE MOD_Particle_InterSection #ifdef CODE_ANALYZE PUBLIC :: OutputTrajectory #endif /*CODE_ANALYZE*/ +PUBLIC :: ComputeXi,ComputeSurfaceDistance2 !----------------------------------------------------------------------------------------------------------------------------------- !----------------------------------------------------------------------------------------------------------------------------------- !=================================================================================================================================== @@ -769,9 +770,9 @@ SUBROUTINE ComputeBiLinearIntersection(isHit,PartTrajectory,lengthPartTrajectory NormalCoeff(:,4) = BiLinearCoeff(:,4) - SUM(BiLinearCoeff(:,4)*PartTrajectory(:))*PartTrajectory ! A1 is X_xz = X_z - X_x -a1(:) = NormalCoeff(3,:) - NormalCoeff(1,:) +A1(:) = NormalCoeff(3,:) - NormalCoeff(1,:) ! A2 is X_yz = X_z - X_y -a2(:) = NormalCoeff(3,:) - NormalCoeff(2,:) +A2(:) = NormalCoeff(3,:) - NormalCoeff(2,:) ! Bring into quadratic form A = a1(1)*a2(3) - a2(1)*a1(3) @@ -799,11 +800,11 @@ SUBROUTINE ComputeBiLinearIntersection(isHit,PartTrajectory,lengthPartTrajectory ! nRoot equals the number of possible intersections with the bilinear surface. However, only values between [-1,1] are valid SELECT CASE(nRoot) ! No intersection - CASE(0) + CASE(0) ! nRoot = 0 RETURN ! One possible intersection - CASE(1) + CASE(1) ! nRoot = 1 #ifdef CODE_ANALYZE IF(PARTOUT.GT.0 .AND. MPIRANKOUT.EQ.MyRank)THEN IF(PartID.EQ.PARTOUT)THEN @@ -870,7 +871,7 @@ SUBROUTINE ComputeBiLinearIntersection(isHit,PartTrajectory,lengthPartTrajectory RETURN END IF ! ABS(eta(1)).LE.1.0 - CASE(2) + CASE(2) ! nRoot = 2 #ifdef CODE_ANALYZE IF(PARTOUT.GT.0 .AND. MPIRANKOUT.EQ.MyRank)THEN IF(PartID.EQ.PARTOUT)THEN diff --git a/src/particles/tracking/particle_localization.f90 b/src/particles/tracking/particle_localization.f90 index 7c4901187..ccc310683 100644 --- a/src/particles/tracking/particle_localization.f90 +++ b/src/particles/tracking/particle_localization.f90 @@ -54,6 +54,7 @@ SUBROUTINE LocateParticleInElement(PartID,doHALO) !----------------------------------------------------------------------------------------------------------------------------------! ! MODULES ! USE MOD_Particle_Vars ,ONLY: PDM,PEM,PartState,PartPosRef +USE MOD_part_operations ,ONLY: RemoveParticle USE MOD_Eval_xyz ,ONLY: GetPositionInRefElem USE MOD_Particle_Tracking_Vars ,ONLY: TrackingMethod !----------------------------------------------------------------------------------------------------------------------------------! @@ -68,9 +69,10 @@ SUBROUTINE LocateParticleInElement(PartID,doHALO) ElemID = SinglePointToElement(PartState(1:3,PartID),doHALO=doHALO) PEM%GlobalElemID(PartID) = ElemID IF(ElemID.EQ.-1)THEN - PDM%ParticleInside(PartID)=.FALSE. + CALL RemoveParticle(PartID) ELSE PDM%ParticleInside(PartID)=.TRUE. + PDM%isNewPart(PartID) = .TRUE. IF(TrackingMethod.EQ.REFMAPPING) CALL GetPositionInRefElem(PartState(1:3,PartID),PartPosRef(1:3,PartID),ElemID) END IF ! ElemID.EQ.-1 END SUBROUTINE LocateParticleInElement diff --git a/src/particles/tracking/particle_tracing.f90 b/src/particles/tracking/particle_tracing.f90 index 54f6d830c..22bace404 100644 --- a/src/particles/tracking/particle_tracing.f90 +++ b/src/particles/tracking/particle_tracing.f90 @@ -92,6 +92,7 @@ SUBROUTINE ParticleTracing() USE MOD_Particle_Intersection ,ONLY: ComputeBiLinearIntersection USE MOD_Eval_xyz ,ONLY: GetPositionInRefElem USE MOD_Part_Tools ,ONLY: StoreLostParticleProperties +USE MOD_part_operations ,ONLY: RemoveParticle #ifdef CODE_ANALYZE #ifdef IMPA USE MOD_Particle_Vars ,ONLY: PartIsImplicit,PartDtFrac @@ -375,7 +376,7 @@ SUBROUTINE ParticleTracing() IPWRITE(UNIT_stdOut,'(I0,A,I0)') ' Removing particle with id: ',iPart END IF ! DisplayLostParticles PartIsDone=.TRUE. - PDM%ParticleInside(iPart)=.FALSE. + CALL RemoveParticle(iPart) #ifdef IMPA DoParticle=.FALSE. #endif /*IMPA*/ @@ -594,7 +595,7 @@ SUBROUTINE ParticleTracing() !---------------------------------------------CODE_ANALYZE-------------------------------------------------------------------------- ! check if particle is still inside of bounding box of domain and in element #if USE_MPI -CALL MPI_BARRIER(MPI_COMM_WORLD,iError) +CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ DO iPart=1,PDM%ParticleVecLength #ifdef IMPA diff --git a/src/particles/tracking/particle_triatracking.f90 b/src/particles/tracking/particle_triatracking.f90 index 86857e139..bf6040499 100644 --- a/src/particles/tracking/particle_triatracking.f90 +++ b/src/particles/tracking/particle_triatracking.f90 @@ -81,7 +81,7 @@ SUBROUTINE ParticleTriaTracking() #else IF (PDM%ParticleInside(i)) THEN #endif /*IMPA*/ - CALL SingleParticleTriaTracking(i=i) + CALL SingleParticleTriaTracking(i=i) END IF ! Particle treatment for an axisymmetric simulation (cloning/deleting particles) IF(RadialWeighting%PerformCloning) THEN @@ -138,6 +138,7 @@ SUBROUTINE SingleParticleTriaTracking(i,IsInterPlanePart) USE MOD_Particle_Intersection ,ONLY: ParticleThroughSideCheck3DFast, ParticleThroughSideLastPosCheck, IntersectionWithWall USE MOD_Particle_Boundary_Condition ,ONLY: GetBoundaryInteraction USE MOD_part_tools ,ONLY: ParticleOnProc, InRotRefFrameCheck +USE MOD_part_operations ,ONLY: RemoveParticle #if USE_LOADBALANCE USE MOD_Mesh_Vars ,ONLY: offsetElem USE MOD_LoadBalance_Timers ,ONLY: LBStartTime, LBElemSplitTime, LBElemPauseTime @@ -206,7 +207,7 @@ SUBROUTINE SingleParticleTriaTracking(i,IsInterPlanePart) TempSideID = ElemInfo_Shared(ELEM_FIRSTSIDEIND,ElemID) + iLocSide ! Skip symmetry side IF(Symmetry%Order.EQ.2) THEN - IF(SideIsSymSide_Shared(TempSideID)) CYCLE + IF(SideIsSymSide(TempSideID)) CYCLE END IF localSideID = SideInfo_Shared(SIDE_LOCALID,TempSideID) ! Side is not one of the 6 local sides @@ -272,11 +273,11 @@ SUBROUTINE SingleParticleTriaTracking(i,IsInterPlanePart) IPWRITE(*,*) 'Velo: ', PartState(4:6,i) IPWRITE(*,*) 'Particle deleted!' END IF ! DisplayLostParticles - PDM%ParticleInside(i) = .FALSE. IF(CountNbrOfLostParts) THEN CALL StoreLostParticleProperties(i, ElemID) NbrOfLostParticles=NbrOfLostParticles+1 END IF + CALL RemoveParticle(i) PartisDone = .TRUE. EXIT ELSE IF (NrOfThroughSides.GT.1) THEN @@ -367,11 +368,11 @@ SUBROUTINE SingleParticleTriaTracking(i,IsInterPlanePart) IPWRITE(*,*) 'Velo: ', PartState(4:6,i) IPWRITE(*,*) 'Particle deleted!' END IF ! DisplayLostParticles - PDM%ParticleInside(i) = .FALSE. IF(CountNbrOfLostParts) THEN CALL StoreLostParticleProperties(i, ElemID) NbrOfLostParticles=NbrOfLostParticles+1 END IF + CALL RemoveParticle(i) PartisDone = .TRUE. EXIT END IF diff --git a/src/particles/ttm/ttm_init.f90 b/src/particles/ttm/ttm_init.f90 index 4bd85de33..5d6791555 100644 --- a/src/particles/ttm/ttm_init.f90 +++ b/src/particles/ttm/ttm_init.f90 @@ -114,9 +114,6 @@ SUBROUTINE InitTTM() USE MOD_ReadInTools USE MOD_TTM_Vars USE MOD_Restart_Vars ,ONLY: DoRestart -#if USE_MPI -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI -#endif /*USE_MPI*/ USE MOD_Mesh_Vars ,ONLY: ElemBaryNGeo USE MOD_Globals_Vars ,ONLY: BoltzmannConst,eps0 USE MOD_IO_HDF5 ,ONLY: AddToElemData,ElementOut @@ -196,7 +193,7 @@ SUBROUTINE InitTTM() ElemIsDone=.FALSE. LBWRITE(UNIT_stdOut,'(A,A)') " Reading TTM data from file (TTMFile): ",TRIM(TTMFile) #if USE_MPI - IF(.NOT.PartMPI%MPIROOT)THEN + IF(.NOT.MPIRoot)THEN CALL abort(& __STAMP__& ,'ERROR: Cannot SetParticlePosition in multi-core environment for SpaceIC=IMD!') @@ -774,6 +771,7 @@ SUBROUTINE InitIMD_TTM_Coupling() USE MOD_part_emission_tools ,ONLY: CalcVelocity_maxwell_lpn USE MOD_DSMC_Vars ,ONLY: useDSMC USE MOD_Eval_xyz ,ONLY: TensorProductInterpolation +USE MOD_Part_Tools ,ONLY: GetNextFreePosition !----------------------------------------------------------------------------------------------------------------------------------! IMPLICIT NONE ! INPUT VARIABLES @@ -867,13 +865,11 @@ SUBROUTINE InitIMD_TTM_Coupling() DO iElem=1,PP_nElems DO iPart=1,ElemCharge(iElem) ! 1 electron for each charge of each element - ! Set the next free position in the particle vector list - PDM%CurrentNextFreePosition = PDM%CurrentNextFreePosition + 1 - ParticleIndexNbr = PDM%nextFreePosition(PDM%CurrentNextFreePosition) - PDM%ParticleVecLength = PDM%ParticleVecLength + 1 + ParticleIndexNbr = GetNextFreePosition() !Set new SpeciesID of new particle (electron) - PDM%ParticleInside(ParticleIndexNbr) = .true. + PDM%ParticleInside(ParticleIndexNbr) = .TRUE. + PDM%isNewPart(ParticleIndexNbr) = .TRUE. PartSpecies(ParticleIndexNbr) = ElecSpecIndx ! Place the electron randomly in the reference cell diff --git a/src/piclas.f90 b/src/piclas.f90 index 4f21d4847..eb8be4396 100644 --- a/src/piclas.f90 +++ b/src/piclas.f90 @@ -22,7 +22,6 @@ PROGRAM Piclas USE MOD_Piclas_init ,ONLY: FinalizePiclas USE MOD_TimeDisc ,ONLY: TimeDisc #if defined(MEASURE_MPI_WAIT) -USE MOD_MPI ,ONLY: OutputMPIW8Time USE MOD_MPI_Vars ,ONLY: MPIW8Time,MPIW8TimeSim,MPIW8TimeField,MPIW8TimeBaS,MPIW8TimeMM USE MOD_MPI_Vars ,ONLY: MPIW8Count,MPIW8CountField,MPIW8CountBaS,MPIW8CountMM #if defined(PARTICLES) @@ -58,11 +57,6 @@ PROGRAM Piclas ! Finalize CALL FinalizePiclas(IsLoadBalance=.FALSE.) -#if defined(MEASURE_MPI_WAIT) -! Collect the MPI_WAIT() over all procs and output -IF(nProcessors.GT.1) CALL OutputMPIW8Time() -#endif /*defined(MEASURE_MPI_WAIT)*/ - ! MPI #if USE_MPI ! We also have to finalize MPI itself here diff --git a/src/piclas.h b/src/piclas.h index ac2704c20..62037e110 100644 --- a/src/piclas.h +++ b/src/piclas.h @@ -320,9 +320,9 @@ #define DT_BR_SWITCH 4 ! Secondary electron emission -#define SEE_MODELS_ID 5,6,7,8,9,10,11 +#define SEE_MODELS_ID 4,5,6,7,8,9,10,11 #if USE_HDG ! HDG Dirichlet BC Side IDs #define HDGDIRICHLETBCSIDEIDS 2,4,5,6,7,8,50,51,52,60 -#endif +#endif \ No newline at end of file diff --git a/src/posti/dmd/dmd.f90 b/src/posti/dmd/dmd.f90 index bcfb85466..ebde9d7e0 100644 --- a/src/posti/dmd/dmd.f90 +++ b/src/posti/dmd/dmd.f90 @@ -124,6 +124,7 @@ PROGRAM DMD_standalone CALL FinalizeDMD() CALL FinalizeMesh() +GETTIME(EndT) #if USE_MPI CALL FinalizeMPI() CALL MPI_FINALIZE(iError) @@ -131,7 +132,6 @@ PROGRAM DMD_standalone #endif SWRITE(UNIT_stdOut,'(132("="))') -GETTIME(EndT) CALL DisplayMessageAndTime(EndT-StartT, 'DMD TOOL FINISHED! ', DisplayDespiteLB=.TRUE., DisplayLine=.FALSE.) SWRITE(UNIT_stdOut,'(132("="))') diff --git a/src/posti/dmd/dmd_main.f90 b/src/posti/dmd/dmd_main.f90 index e52300131..08e17bc94 100644 --- a/src/posti/dmd/dmd_main.f90 +++ b/src/posti/dmd/dmd_main.f90 @@ -147,7 +147,7 @@ SUBROUTINE InitDMD() END IF ! nModes .GT. (nFiles-1) ! Open the first statefile to read necessary attributes -CALL OpenDataFile(Args(2),create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(Args(2),create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL ReadAttribute(File_ID,'MeshFile', 1,StrScalar=MeshFile_state) CALL ReadAttribute(File_ID,'Project_Name',1,StrScalar=ProjectName) CALL ReadAttribute(File_ID,'Time', 1,RealScalar=starttime) @@ -202,7 +202,7 @@ SUBROUTINE InitDMD() !WRITE(UNIT_stdOut,'(132("="))') ! Read Statefiles - CALL OpenDataFile(Args(iFile),create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(Args(iFile),create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) offset=0 CALL ReadAttribute(File_ID,'Time', 1,RealScalar=time) CALL ReadArray('DG_Solution',5,& @@ -225,7 +225,7 @@ SUBROUTINE InitDMD() TimeEnd_State = time ! IF (useBaseflow) THEN -! CALL OpenDataFile(Baseflow,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) +! CALL OpenDataFile(Baseflow,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) ! CALL ReadAttribute(File_ID,'File_Type',1,StrScalar =FileType) ! SELECT CASE(TRIM(FileType)) ! CASE('State') @@ -233,9 +233,9 @@ SUBROUTINE InitDMD() ! CALL ReadAttribute(File_ID,'Time', 1,RealScalar=time) ! CALL ReadArray('DG_Solution',5,& ! (/nVar_State,N_State+1,N_State+1,N_StateZ+1,nElems_State/),0,5,RealArray=Utmp) -! +! ! CALL CloseDataFile() -! +! ! CALL CalcEquationDMD(Utmp,Ktmp(:)) ! DO iFile = 2,nFiles+1 ! K(:,iFile-1) = K(:,iFile-1) - Ktmp @@ -256,24 +256,24 @@ SUBROUTINE InitDMD() ! END IF ! END DO ! END DO -! +! ! ALLOCATE(Ktmp(nDoFs*nVarDMD)) ! DEALLOCATE(Utmp) ! ALLOCATE(Utmp (HSize(1),0:N_State,0:N_State,0:N_StateZ,nElems_State)) -! +! ! CALL ReadArray('Mean',5,& ! (/INT(HSize(1)),N_State+1,N_State+1,N_StateZ+1,nElems_State/),0,5,RealArray=Utmp) ! CALL CloseDataFile() -! +! ! ktmp(:) = RESHAPE(Utmp(VarSortTimeAvg,:,:,:,:), (/nDoFs*nVarDMD/)) -! +! ! DO iFile = 2,nFiles+1 ! K(:,iFile-1) = K(:,iFile-1) - Ktmp ! END DO -! +! ! DEALLOCATE(ktmp) ! END SELECT -! +! ! END IF DEALLOCATE(Utmp) @@ -566,7 +566,7 @@ SUBROUTINE WriteDmdStateFile() IF(MPIRoot) CALL GenerateFileSkeleton('DMD',N_variables,StrVarNames,TRIM(MeshFile),Time_State,FileNameIn=TRIM(FileName),& WriteUserblockIn = .FALSE.) #if USE_MPI - CALL MPI_BARRIER(MPI_COMM_WORLD,iError) + CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) #endif !write(*,*) "" @@ -574,7 +574,7 @@ SUBROUTINE WriteDmdStateFile() !WRITE (*,*) "nDofs,nVarDMD,nModes =", nDofs,nVarDMD,nModes !write(*,*) "OpenDataFile(TRIM(FileName),create=.FALSE.,single=.FALSE.,readOnly=.FALSE" -CALL OpenDataFile(TRIM(FileName),create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(TRIM(FileName),create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) CALL WriteAttributeToHDF5( File_ID , 'DMD Start Time' , 1 , RealScalar=Time_State ) CALL WriteAttributeToHDF5( File_ID , 'DMD END Time' , 1 , RealScalar=TimeEnd_State ) CALL WriteAttributeToHDF5( File_ID , 'DMD dt' , 1 , RealScalar=dt ) @@ -587,7 +587,7 @@ SUBROUTINE WriteDmdStateFile() !WRITE (*,*) "N_State,N_StateZ,nElems_State =", N_State,N_StateZ,nElems_State !================= Actual data output =======================! ! Write DMD -CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(FileName,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) IF (PlotSingleMode) THEN k=1 DO i = 1, nModes diff --git a/src/posti/piclas2vtk/piclas2vtk.f90 b/src/posti/piclas2vtk/piclas2vtk.f90 index 81667208f..5bfb6e129 100644 --- a/src/posti/piclas2vtk/piclas2vtk.f90 +++ b/src/posti/piclas2vtk/piclas2vtk.f90 @@ -44,6 +44,7 @@ PROGRAM piclas2vtk USE MOD_Mesh_Tools ,ONLY: InitElemNodeIDs #ifdef PARTICLES USE MOD_Particle_Mesh_Tools ,ONLY: InitParticleGeometry +USE MOD_Particle_Mesh_Vars ,ONLY: ConcaveElemSide_Shared,ElemSideNodeID_Shared,ElemMidPoint_Shared #endif /*PARTICLES*/ USE MOD_Particle_Mesh_Vars ,ONLY: NodeCoords_Shared, ElemNodeID_Shared, NodeInfo_Shared USE MOD_Mesh_Tools ,ONLY: InitGetCNElemID, InitGetGlobalElemID @@ -52,6 +53,15 @@ PROGRAM piclas2vtk USE MOD_MPI_Shared_Vars ,ONLY: nComputeNodeTotalElems #endif /*USE_MPI*/ USE MOD_Preproc +USE MOD_Mesh_ReadIn ,ONLY: FinalizeMeshReadin +#if USE_MPI +#if defined(PARTICLES) +USE MOD_Particle_Mesh_Vars ,ONLY: ConcaveElemSide_Shared_Win,ElemSideNodeID_Shared_Win,ElemMidPoint_Shared_Win +#endif /*defined(PARTICLES)*/ +USE MOD_Particle_Mesh_Vars ,ONLY: ElemNodeID_Shared_Win +USE MOD_MPI_Shared_vars ,ONLY: MPI_COMM_SHARED +USE MOD_MPI_Shared +#endif /*USE_MPI*/ IMPLICIT NONE !---------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES @@ -230,9 +240,7 @@ PROGRAM piclas2vtk DO iArgs = iArgsStart,nArgs InputStateFile = Args(iArgs) ! Check if the argument is a valid .h5 file - IF(.NOT.ISVALIDHDF5FILE(InputStateFile)) THEN - CALL Abort(__STAMP__,'ERROR - Please supply only .h5 files after parameter file.') - END IF + IF(.NOT.ISVALIDHDF5FILE(InputStateFile)) CALL Abort(__STAMP__,'ERROR - Please supply only .h5 files after parameter file.') SWRITE(UNIT_stdOut,'(132("="))') SWRITE(UNIT_stdOut,'(A,I3,A,I3,A)') 'Processing state ',iArgs-iArgsStart+1,' of ',nArgs-iArgsStart+1,'...' @@ -243,12 +251,16 @@ PROGRAM piclas2vtk SurfaceDataExists = .FALSE. PartDataExists = .FALSE. AdaptiveInfoExists = .FALSE. - CALL OpenDataFile(InputStateFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(InputStateFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) ! Get the type of the .h5 file CALL ReadAttribute(File_ID,'File_Type',1,StrScalar=File_Type) ! Check which containers are present CALL DatasetExists(File_ID , 'DG_Solution' , DGSolutionExists) - IF(TRIM(File_Type).EQ.'PartStateBoundary') DGSolutionExists = .FALSE. + IF(TRIM(File_Type).EQ.'PartStateBoundary'.OR.TRIM(File_Type).EQ.'PartStateLost') THEN + ! Enable particle visualization for lost particle container (otherwise you get an empty file) + DGSolutionExists = .FALSE. + VisuParticles = .TRUE. + END IF CALL DatasetExists(File_ID , 'ElemData' , ElemDataExists) CALL DatasetExists(File_ID , 'ExcitationData', ExcitationDataExists) CALL DatasetExists(File_ID , 'AdaptiveInfo' , AdaptiveInfoExists) @@ -268,7 +280,7 @@ PROGRAM piclas2vtk ! Read-in of the mesh IF(.NOT.ReadMeshFinished) THEN - CALL InitMesh(-1,MeshFile_IN=MeshFile) + CALL InitMesh(-2,MeshFile_IN=MeshFile) CALL InitGetGlobalElemID() CALL InitGetCNElemID() #if USE_MPI @@ -284,7 +296,7 @@ PROGRAM piclas2vtk END IF ! Build connectivity for element/volume output IF(ElemDataExists.AND..NOT.ElemMeshInit) THEN - CALL OpenDataFile(MeshFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(MeshFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL ReadAttribute(File_ID,'nUniqueNodes',1,IntScalar=nUniqueNodes) CALL CloseDataFile() ALLOCATE(ElemUniqueNodeID(1:8,1:nGlobalElems)) @@ -329,11 +341,11 @@ PROGRAM piclas2vtk END IF ! === ElemData =================================================================================================================== IF(ElemDataExists) THEN - CALL ConvertElemData(InputStateFile,'ElemData','VarNamesAdd') + CALL ConvertElemData(InputStateFile,'ElemData','VarNamesAdd',iArgs) END IF ! === ElemData =================================================================================================================== IF(ExcitationDataExists) THEN - CALL ConvertElemData(InputStateFile,'ExcitationData','VarNamesExci') + CALL ConvertElemData(InputStateFile,'ExcitationData','VarNamesExci',iArgs) END IF ! === SurfaceData ================================================================================================================ IF(SurfaceDataExists) THEN @@ -348,11 +360,40 @@ PROGRAM piclas2vtk ! === AdaptiveInfo IF(VisuAdaptiveInfo) THEN IF(AdaptiveInfoExists) THEN - CALL ConvertElemData(InputStateFile,'AdaptiveInfo','VarNamesAdaptive') + CALL ConvertElemData(InputStateFile,'AdaptiveInfo','VarNamesAdaptive',iArgs) END IF END IF END DO ! iArgs = 2, nArgs +! Finalize +IF(ReadMeshFinished)THEN + CALL FinalizeMeshReadin(-2) + ! First, free every shared memory window. This requires MPI_BARRIER as per MPI3.1 specification +#if USE_MPI + CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) +#endif /*USE_MPI*/ + +#if defined(PARTICLES) +#if USE_MPI + ! InitParticleGeometry() + CALL UNLOCK_AND_FREE(ConcaveElemSide_Shared_Win) + CALL UNLOCK_AND_FREE(ElemSideNodeID_Shared_Win) + CALL UNLOCK_AND_FREE(ElemMidPoint_Shared_Win) +#endif /*USE_MPI*/ + ! InitParticleGeometry + ADEALLOCATE(ConcaveElemSide_Shared) + ADEALLOCATE(ElemSideNodeID_Shared) + ADEALLOCATE(ElemMidPoint_Shared) +#endif /*defined(PARTICLES)*/ + +#if USE_MPI + ! From InitElemNodeIDs + CALL UNLOCK_AND_FREE(ElemNodeID_Shared_Win) +#endif /*USE_MPI*/ + ADEALLOCATE(ElemNodeID_Shared) +END IF ! ReadMeshFinished + + ! Measure processing duration GETTIME(Time) #if USE_MPI @@ -369,16 +410,18 @@ END PROGRAM piclas2vtk !=================================================================================================================================== !> Subroutine to write 3D point data to VTK format !=================================================================================================================================== -SUBROUTINE WriteDataToVTK_PICLas(data_size,FileString,nVar,VarNameVisu,nNodes,Coords,nElems,Array,ConnectInfo) +SUBROUTINE WriteDataToVTK_PICLas(dim,data_size,FileString,nVar,VarNameVisu,nNodes,Coords,nElems,Array,ConnectInfo) ! MODULES USE MOD_Globals +USE MOD_Particle_Boundary_Vars ,ONLY: nSurfSample ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- ! INPUT VARIABLES +INTEGER,INTENT(IN) :: dim INTEGER,INTENT(IN) :: nVar,nElems,nNodes,data_size !> Number of nodal output variables -REAL,INTENT(IN) :: Coords(1:3,nNodes) !> Coordinates x, y and z -REAL,INTENT(IN) :: Array(nVar,nElems) !> Array with nVar properties for each coordinate +REAL,INTENT(IN) :: Coords(1:3,0:nSurfSample*(MERGE(1,0,nSurfSample.GT.1)),0:nSurfSample*(MERGE(1,0,nSurfSample.GT.1.AND.dim.GT.1)),0:nSurfSample*(MERGE(1,0,nSurfSample.GT.1.AND.dim.GT.2)),nNodes) !> Coordinates x, y and z +REAL,INTENT(IN) :: Array(1:nVar,0:(nSurfSample-1)*(MERGE(1,0,nSurfSample.GT.1)),0:(nSurfSample-1)*(MERGE(1,0,nSurfSample.GT.1.AND.dim.GT.1)),0:(nSurfSample-1)*(MERGE(1,0,nSurfSample.GT.1.AND.dim.GT.2)),1:nElems) !< Array with nVar properties for each coordinate CHARACTER(LEN=*),INTENT(IN) :: FileString !> Output file name CHARACTER(LEN=*),INTENT(IN) :: VarNameVisu(nVar) !> Variable names INTEGER,INTENT(IN) :: ConnectInfo(data_size,nElems) !> Node connection information @@ -387,18 +430,44 @@ SUBROUTINE WriteDataToVTK_PICLas(data_size,FileString,nVar,VarNameVisu,nNodes,Co !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES INTEGER :: iVal,iElem,Offset,nBytes,nVTKPoints,nVTKCells,ivtk=44,iVar,iNode, int_size, ElemType -INTEGER :: Vertex(data_size,nElems), iLen, str_len +INTEGER :: iLen, str_len, NVisu, NVisuCoords,NodeID,NodeIDElem,NPlot_p1_2,i,j,NVisuValue CHARACTER(LEN=35) :: StrOffset,TempStr1,TempStr2 CHARACTER(LEN=200) :: Buffer, tmp, tmp2, VarNameString CHARACTER(LEN=1) :: lf, components_string REAL(KIND=4) :: float -INTEGER,ALLOCATABLE :: VarNameCombine(:), VarNameCombineLen(:) +INTEGER,ALLOCATABLE :: VarNameCombine(:), VarNameCombineLen(:), Vertex(:,:) REAL :: StartT,EndT ! Timer !=================================================================================================================================== GETTIME(StartT) -nVTKPoints=nNodes -nVTKCells=nElems +SELECT CASE(data_size) +CASE(8,1) ! VTK_HEXAHEDRON, VTK_VERTEX + nVTKPoints=nNodes + nVTKCells=nElems + NVisu = 1 + NVisuValue = 0 + NVisuCoords = 0 +CASE(4) ! VTK_QUAD + IF(nSurfSample.GT.1) THEN + NPlot_p1_2 = (nSurfSample+1)**2 + nVTKPoints = nElems * NPlot_p1_2 + nVTKCells = nElems * nSurfSample**2 + NVisu = nSurfSample + NVisuValue = nSurfSample - 1 + NVisuCoords = nSurfSample + ELSE + nVTKPoints=nNodes + nVTKCells=nElems + NVisu = 1 + NVisuValue = 0 + NVisuCoords = 0 + END IF +CASE DEFAULT + CALL abort(__STAMP__,'Wrong data size given to WriteDataToVTK_PICLas routine!') +END SELECT + +ALLOCATE(Vertex(data_size,nVTKCells)) +Vertex = 0 ! Check if no output is present and print info that no file will be created IF(nElems.LT.1)THEN @@ -514,21 +583,39 @@ SUBROUTINE WriteDataToVTK_PICLas(data_size,FileString,nVar,VarNameVisu,nNodes,Co nBytes = nVTKCells*INT(SIZEOF(FLOAT),4) DO iVal=1,nVar IF (VarNameCombine(iVal).EQ.0) THEN - WRITE(ivtk) nBytes,REAL(Array(iVal,1:nVTKCells),4) + WRITE(ivtk) nBytes,REAL(Array(iVal,0:NVisuValue,0:NVisuValue*(MERGE(1,0,dim.GT.1)),0:NVisuValue*(MERGE(1,0,dim.GT.2)),1:nElems),4) ELSEIF(VarNameCombine(iVal).EQ.1) THEN - WRITE(ivtk) nBytes*VarNameCombineLen(iVal),REAL(Array(iVal:iVal+VarNameCombineLen(iVal)-1,1:nVTKCells),4) + WRITE(ivtk) nBytes*VarNameCombineLen(iVal),REAL(Array(iVal:iVal+VarNameCombineLen(iVal)-1,0:NVisuValue,0:NVisuValue*(MERGE(1,0,dim.GT.1)),0:NVisuValue*(MERGE(1,0,dim.GT.2)),1:nElems),4) ENDIF END DO ! Points nBytes = 3*nVTKPoints*INT(SIZEOF(FLOAT),4) WRITE(ivtk) nBytes -WRITE(ivtk) REAL(Coords(1:3,1:nVTKPoints),4) +WRITE(ivtk) REAL(Coords(1:3,0:NVisuCoords,0:NVisuCoords*(MERGE(1,0,dim.GT.1)),0:NVisuCoords*(MERGE(1,0,dim.GT.2)),1:nNodes),4) ! Connectivity -DO iElem=1,nVTKCells - DO iNode=1,data_size - Vertex(iNode,iElem) = ConnectInfo(iNode,iElem)-1 +IF(nSurfSample.GT.1) THEN + NodeID = 0 + NodeIDElem = 0 + DO iElem=1,nElems + DO j=1,NVisu + DO i=1,NVisu + NodeID = NodeID+1 + ! CGNS to VTK_QUAD: P4, P1, P2, P3 + Vertex(:,NodeID) = (/NodeIDElem+i+ j *(NVisu+1)-1, & + NodeIDElem+i+ (j-1)*(NVisu+1)-1, & + NodeIDElem+i+1+(j-1)*(NVisu+1)-1, & + NodeIDElem+i+1+ j *(NVisu+1)-1 /) + END DO + END DO + NodeIDElem=NodeIDElem+NPlot_p1_2 + END DO ! iElem +ELSE + DO iElem=1,nVTKCells + DO iNode=1,data_size + Vertex(iNode,iElem) = ConnectInfo(iNode,iElem)-1 + END DO END DO -END DO +END IF nBytes = data_size*nVTKCells*INT(SIZEOF(int_size),4) WRITE(ivtk) nBytes WRITE(ivtk) Vertex(:,:) @@ -545,7 +632,7 @@ SUBROUTINE WriteDataToVTK_PICLas(data_size,FileString,nVar,VarNameVisu,nNodes,Co CASE(1) ElemType = 2 ! VTK_VERTEX CASE DEFAULT - CALL abort(__STAMP__,'Wrong data size given to WritaDataToVTK_PICLas routine!') + CALL abort(__STAMP__,'Wrong data size given to WriteDataToVTK_PICLas routine!') END SELECT WRITE(ivtk) nBytes WRITE(ivtk) (ElemType,iElem=1,nVTKCells) @@ -608,7 +695,7 @@ SUBROUTINE ConvertDGSolution(InputStateFile,NVisu,NodeTypeVisuOut,OutputName,DGS CHARACTER(LEN=255) :: DMDFields(1:16), Dataset !=================================================================================================================================== ! 1.) Open given file to get the number of elements, the order and the name of the mesh file -CALL OpenDataFile(InputStateFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(InputStateFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) ! Check if data set exists, if not return CALL DatasetExists(File_ID,TRIM(DGSolutionDataset),DGSolutionDatasetExists) @@ -695,7 +782,7 @@ SUBROUTINE ConvertDGSolution(InputStateFile,NVisu,NodeTypeVisuOut,OutputName,DGS END DO ! Read in solution -CALL OpenDataFile(InputStateFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(InputStateFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) ! Associate construct for integer KIND=8 possibility ASSOCIATE (& @@ -866,7 +953,7 @@ SUBROUTINE ConvertPartData(InputStateFile) LOGICAL :: FileVersionExists !=================================================================================================================================== -CALL OpenDataFile(InputStateFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(InputStateFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL ReadAttribute(File_ID,'Project_Name',1,StrScalar=ProjectName) CALL ReadAttribute(File_ID,'Time',1,RealScalar=OutputTime) @@ -936,8 +1023,8 @@ SUBROUTINE ConvertPartData(InputStateFile) END DO FileString=TRIM(TIMESTAMP(TRIM(ProjectName)//'_visuPart',OutputTime))//'.vtu' -CALL WriteDataToVTK_PICLas(1,FileString,nPartsVar,VarNamesParticle,nParts,PartData(1:3,1:nParts),nParts,& - PartData(4:nPartsVar+3,1:nParts),ConnectInfo(1,1:nParts)) + CALL WriteDataToVTK_PICLas(1,1,FileString,nPartsVar,VarNamesParticle,nParts,PartData(1:3,1:nParts),nParts,& + PartData(4:nPartsVar+3,1:nParts),ConnectInfo(1,1:nParts)) SDEALLOCATE(VarNamesParticle) SDEALLOCATE(tmpArray) @@ -952,7 +1039,7 @@ END SUBROUTINE ConvertPartData !=================================================================================================================================== !> Convert element/volume data (single value per cell, e.g. DSMC/BGK results) to a VTK format !=================================================================================================================================== -SUBROUTINE ConvertElemData(InputStateFile,ArrayName,VarName) +SUBROUTINE ConvertElemData(InputStateFile, ArrayName, VarName, iArgs) ! MODULES USE MOD_Globals USE MOD_Globals_Vars ,ONLY: ProjectName @@ -967,11 +1054,12 @@ SUBROUTINE ConvertElemData(InputStateFile,ArrayName,VarName) CHARACTER(LEN=255),INTENT(IN) :: InputStateFile CHARACTER(LEN=*),INTENT(IN) :: ArrayName CHARACTER(LEN=*),INTENT(IN) :: VarName +INTEGER, INTENT(IN) :: iArgs !----------------------------------------------------------------------------------------------------------------------------------- ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -CHARACTER(LEN=255) :: FileString, File_Type +CHARACTER(LEN=255) :: FileString, File_Type, File_Num REAL :: OutputTime INTEGER :: nDims,nVarAdd CHARACTER(LEN=255),ALLOCATABLE :: VarNamesAdd(:) @@ -979,10 +1067,11 @@ SUBROUTINE ConvertElemData(InputStateFile,ArrayName,VarName) !=================================================================================================================================== ! Read in solution -CALL OpenDataFile(InputStateFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(InputStateFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL ReadAttribute(File_ID,'Project_Name',1,StrScalar=ProjectName) -CALL ReadAttribute(File_ID,'Time',1,RealScalar=OutputTime) CALL ReadAttribute(File_ID,'File_Type',1,StrScalar=File_Type) +OutputTime = 0. ! default +IF(TRIM(File_Type).NE.'RadiationState') CALL ReadAttribute(File_ID,'Time',1,RealScalar=OutputTime) CALL GetDataSize(File_ID,TRIM(ArrayName),nDims,HSize) nVarAdd=INT(HSize(1),4) DEALLOCATE(HSize) @@ -1000,15 +1089,18 @@ SUBROUTINE ConvertElemData(InputStateFile,ArrayName,VarName) CALL ReadArray(TRIM(ArrayName),2,(/nVarAdd, nElems/),offsetElem,2,RealArray=ElemData(1:nVarAdd,1:nElems)) END ASSOCIATE ! Default - FileString=TRIM(TIMESTAMP(TRIM(ProjectName)//'_Solution_'//TRIM(ArrayName),OutputTime))//'.vtu' + IF(TRIM(File_Type).NE.'RadiationState') FileString=TRIM(TIMESTAMP(TRIM(ProjectName)//'_Solution_'//TRIM(ArrayName),OutputTime))//'.vtu' ! Special file types SELECT CASE(TRIM(File_Type)) CASE('DSMCState','DSMCHOState') FileString=TRIM(TIMESTAMP(TRIM(ProjectName)//'_visuDSMC',OutputTime))//'.vtu' IF(TRIM(ArrayName).EQ.'ExcitationData') FileString=TRIM(TIMESTAMP(TRIM(ProjectName)//'_visuExcitationData',OutputTime))//'.vtu' + CASE('RadiationState') + WRITE(File_Num, "(I3.3)") iArgs + FileString=TRIM(TRIM(ProjectName)//'_RadVisu_'//TRIM(File_Num))//'.vtu' END SELECT ! TODO: This is probably borked for NGeo>1 because then NodeCoords are not the corner nodes - CALL WriteDataToVTK_PICLas(8,FileString,nVarAdd,VarNamesAdd(1:nVarAdd),nUniqueNodes,NodeCoords_Connect(1:3,1:nUniqueNodes),nElems,& + CALL WriteDataToVTK_PICLas(3,8,FileString,nVarAdd,VarNamesAdd(1:nVarAdd),nUniqueNodes,NodeCoords_Connect(1:3,1:nUniqueNodes),nElems,& ElemData(1:nVarAdd,1:nElems),ElemUniqueNodeID(1:8,1:nElems)) END IF @@ -1026,10 +1118,15 @@ END SUBROUTINE ConvertElemData SUBROUTINE ConvertSurfaceData(InputStateFile) ! MODULES USE MOD_Globals -USE MOD_Globals_Vars ,ONLY: ProjectName -USE MOD_IO_HDF5 ,ONLY: HSize -USE MOD_HDF5_Input ,ONLY: OpenDataFile,CloseDataFile,ReadAttribute,GetDataSize,File_ID,ReadArray -USE MOD_piclas2vtk_Vars ,ONLY: SurfConnect +USE MOD_Globals_Vars ,ONLY: ProjectName +USE MOD_IO_HDF5 ,ONLY: HSize +USE MOD_HDF5_Input ,ONLY: OpenDataFile,CloseDataFile,ReadAttribute,GetDataSize,File_ID,ReadArray +USE MOD_Particle_Boundary_Vars ,ONLY: nSurfSample +USE MOD_piclas2vtk_Vars ,ONLY: SurfConnect +USE MOD_Interpolation ,ONLY: GetVandermonde +USE MOD_ChangeBasis ,ONLY: ChangeBasis2D +USE MOD_Interpolation_Vars ,ONLY: NodeTypeVISU +USE MOD_Mesh_Vars ,ONLY: Face_xGP, Ngeo ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -1039,24 +1136,33 @@ SUBROUTINE ConvertSurfaceData(InputStateFile) ! OUTPUT VARIABLES !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES -CHARACTER(LEN=255) :: FileString +CHARACTER(LEN=255) :: FileString, File_Type CHARACTER(LEN=255),ALLOCATABLE :: VarNamesSurf_HDF5(:) -INTEGER :: nDims, nVarSurf, nSurfSample, nSurfaceSidesReadin +INTEGER :: nDims, nVarSurf, nSurfaceSidesReadin REAL :: OutputTime -REAL, ALLOCATABLE :: tempSurfData(:,:,:,:), SurfData(:,:), Coords(:,:) +REAL, ALLOCATABLE :: tempSurfData(:,:,:,:,:) INTEGER :: iSide +REAL,ALLOCATABLE :: Vdm_EQNgeo_NVisu(:,:) !< Vandermonde from equidistant mesh to visualization nodes +REAL,ALLOCATABLE :: NodeCoords_visu(:,:,:,:,:) !< Coordinates of visualization nodes !=================================================================================================================================== ! Read in solution -CALL OpenDataFile(InputStateFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(InputStateFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) CALL ReadAttribute(File_ID,'Project_Name',1,StrScalar=ProjectName) -CALL ReadAttribute(File_ID,'Time',1,RealScalar=OutputTime) -CALL ReadAttribute(File_ID,'DSMC_nSurfSample',1,IntScalar=nSurfSample) -IF(nSurfSample.NE.1) THEN - CALL abort(& - __STAMP__& - ,'Error in piclas2vtk: Conversion to VTK only possible for DSMC_nSurfSample=1!') +CALL ReadAttribute(File_ID,'File_Type',1,StrScalar=File_Type) +IF(TRIM(File_Type).NE.'RadiationSurfState') THEN + CALL ReadAttribute(File_ID,'Time',1,RealScalar=OutputTime) +ELSE + nSurfSample = 1 END IF +!CALL ReadAttribute(File_ID,'Time',1,RealScalar=OutputTime) +!CALL ReadAttribute(File_ID,'DSMC_nSurfSample',1,IntScalar=nSurfSample) +!IF(nSurfSample.NE.1) THEN + !CALL abort(& + !__STAMP__& + !,'Error in piclas2vtk: Conversion to VTK only possible for DSMC_nSurfSample=1!') +!END IF +CALL ReadAttribute(File_ID,'DSMC_nSurfSample',1,IntScalar=nSurfSample) CALL GetDataSize(File_ID,'SurfaceData',nDims,HSize) nVarSurf = INT(HSize(1),4) @@ -1065,39 +1171,58 @@ SUBROUTINE ConvertSurfaceData(InputStateFile) CALL ReadAttribute(File_ID,'VarNamesSurface',nVarSurf,StrArray=VarNamesSurf_HDF5(1:nVarSurf)) IF((nVarSurf.GT.0).AND.(SurfConnect%nSurfaceBCSides.GT.0))THEN - ALLOCATE(SurfData(1:nVarSurf,1:SurfConnect%nSurfaceBCSides)) - ALLOCATE(tempSurfData(1:nVarSurf,nSurfSample,nSurfSample,1:nSurfaceSidesReadin)) - SurfData=0. + ALLOCATE(tempSurfData(1:nVarSurf,nSurfSample,nSurfSample,0:0,1:nSurfaceSidesReadin)) tempSurfData = 0. - ASSOCIATE(nVarSurf => INT(nVarSurf,IK), & + ASSOCIATE(nVarSurf => INT(nVarSurf,IK), & + nSurfSample => INT(nSurfSample,IK), & nSurfaceSidesReadin => INT(nSurfaceSidesReadin,IK)) - CALL ReadArray('SurfaceData',4,(/nVarSurf, 1_IK, 1_IK, nSurfaceSidesReadin/), & - 0_IK,4,RealArray=tempSurfData(:,:,:,:)) + CALL ReadArray('SurfaceData',4,(/nVarSurf, nSurfSample, nSurfSample, nSurfaceSidesReadin/), & + 0_IK,4,RealArray=tempSurfData(:,:,:,0,:)) END ASSOCIATE ! Sanity check IF(SurfConnect%nSurfaceBCSides.NE.nSurfaceSidesReadin)THEN WRITE (UNIT_stdOut,*) "SurfConnect%nSurfaceBCSides =", SurfConnect%nSurfaceBCSides WRITE (UNIT_stdOut,*) "nSurfaceSidesReadin =", nSurfaceSidesReadin - CALL abort(& - __STAMP__& - ,'Error: SurfConnect%nSurfaceBCSides.NE.nSurfaceSidesReadin') + CALL abort(__STAMP__,'Error: SurfConnect%nSurfaceBCSides.NE.nSurfaceSidesReadin') END IF ! SurfConnect%nSurfaceBCSides.NE.nSurfaceSidesReadin +END IF + +IF(nSurfSample.GT.1) THEN + ALLOCATE(Vdm_EQNgeo_NVisu(0:nSurfSample,0:NGeo)) + ! Use NodeTypeVISU, which is hard-coded to NodeTypeVISU='VISU' + CALL GetVandermonde(NGeo,'GAUSS',nSurfSample,NodeTypeVISU,Vdm_EQNgeo_NVisu,modal=.FALSE.) + ALLOCATE(NodeCoords_visu(1:3,0:nSurfSample,0:nSurfSample,0:0,SurfConnect%nSurfaceBCSides)) + NodeCoords_visu = 0. + ! Interpolate mesh onto visu grid + DO iSide=1,SurfConnect%nSurfaceBCSides + CALL ChangeBasis2D(3,NGeo,nSurfSample,Vdm_EQNgeo_NVisu,Face_xGP(1:3,:,:,SurfConnect%SurfSideToSide(iSide)),NodeCoords_visu(1:3,:,:,0,iSide)) + END DO +ELSE + ALLOCATE(NodeCoords_visu(1:3,0:0,0:0,0:0,1:SurfConnect%nSurfaceNode)) + NodeCoords_visu = 0. + NodeCoords_visu(1:3,0,0,0,1:SurfConnect%nSurfaceNode) = SurfConnect%NodeCoords(1:3,1:SurfConnect%nSurfaceNode) +END IF - ! Copy data from tmp array - DO iSide = 1, SurfConnect%nSurfaceBCSides - SurfData(1:nVarSurf,iSide) = tempSurfData(1:nVarSurf,1,1,iSide) - END DO ! iSide = 1, SurfConnect%nSurfaceBCSides +IF(TRIM(File_Type).NE.'RadiationSurfState') THEN + FileString=TRIM(TIMESTAMP(TRIM(ProjectName)//'_visuSurf',OutputTime))//'.vtu' +ELSE + FileString=TRIM(TRIM(ProjectName)//'_RadSurfVisu')//'.vtu' END IF +!CALL WriteDataToVTK_PICLas(4,FileString,nVarSurf,VarNamesSurf_HDF5,SurfConnect%nSurfaceNode,SurfConnect%NodeCoords(1:3,1:SurfConnect%nSurfaceNode),& + !SurfConnect%nSurfaceBCSides,SurfData,SurfConnect%SideSurfNodeMap(1:4,1:SurfConnect%nSurfaceBCSides)) -FileString=TRIM(TIMESTAMP(TRIM(ProjectName)//'_visuSurf',OutputTime))//'.vtu' -CALL WriteDataToVTK_PICLas(4,FileString,nVarSurf,VarNamesSurf_HDF5,SurfConnect%nSurfaceNode,SurfConnect%NodeCoords(1:3,1:SurfConnect%nSurfaceNode),& - SurfConnect%nSurfaceBCSides,SurfData,SurfConnect%SideSurfNodeMap(1:4,1:SurfConnect%nSurfaceBCSides)) +IF(nSurfSample.GT.1) THEN + ! Number of nodes is calculated inside the routine in case of super-sampling: nSurfaceBCSides = nSurfaceNode + CALL WriteDataToVTK_PICLas(2,4,FileString,nVarSurf,VarNamesSurf_HDF5,SurfConnect%nSurfaceBCSides,NodeCoords_visu,& + SurfConnect%nSurfaceBCSides,tempSurfData,SurfConnect%SideSurfNodeMap) +ELSE + CALL WriteDataToVTK_PICLas(2,4,FileString,nVarSurf,VarNamesSurf_HDF5,SurfConnect%nSurfaceNode,NodeCoords_visu,& + SurfConnect%nSurfaceBCSides,tempSurfData,SurfConnect%SideSurfNodeMap) +END IF SDEALLOCATE(VarNamesSurf_HDF5) -SDEALLOCATE(SurfData) SDEALLOCATE(tempSurfData) -SDEALLOCATE(Coords) CALL CloseDataFile() @@ -1112,12 +1237,11 @@ SUBROUTINE BuildSurfMeshConnectivity(InputStateFile) USE MOD_Globals USE MOD_IO_HDF5 ,ONLY: HSize USE MOD_HDF5_Input ,ONLY: OpenDataFile,CloseDataFile,ReadAttribute,GetDataSize,File_ID,ReadArray,GetDataSize -USE MOD_Mesh_ReadIn ,ONLY: readMesh USE MOD_Mesh_Tools ,ONLY: GetCNElemID USE MOD_Mesh_Vars ,ONLY: BoundaryName +USE MOD_Mesh_Vars ,ONLY: nBCSides, BC, SideToElem, offsetElem USE MOD_piclas2vtk_Vars ,ONLY: SurfConnect -USE MOD_Particle_Mesh_Vars ,ONLY: ElemSideNodeID_Shared,SideInfo_Shared,NodeCoords_Shared,NodeInfo_Shared -USE MOD_Particle_Mesh_Vars ,ONLY: nNonUniqueGlobalSides +USE MOD_Particle_Mesh_Vars ,ONLY: ElemSideNodeID_Shared,NodeCoords_Shared,NodeInfo_Shared ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- @@ -1128,13 +1252,13 @@ SUBROUTINE BuildSurfMeshConnectivity(InputStateFile) !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES CHARACTER(LEN=255),ALLOCATABLE :: SurfBCName_HDF5(:) -INTEGER :: nDims, iNode, nSurfBC_HDF5, iName, nSides +INTEGER :: nDims, iNode, nSurfBC_HDF5, iName, locElemID INTEGER :: CNElemID, iLocSide, iSide, iNode2, iBC, nSurfSides, nUniqueSurfSide -INTEGER, ALLOCATABLE :: TempBCSurfNodes(:), TempSideSurfNodeMap(:,:), SideToSurfSide(:), NonUnique2UniqueSide(:) +INTEGER, ALLOCATABLE :: TempBCSurfNodes(:), TempSideSurfNodeMap(:,:), SideToSurfSide(:) REAL, ALLOCATABLE :: TempNodeCoords(:,:) LOGICAL :: IsSortedSurfNode !=================================================================================================================================== -CALL OpenDataFile(InputStateFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(InputStateFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) SWRITE(UNIT_stdOut,'(A,A)')' GET NUMBER AND NAMES OF SURFACE-BCSIDES IN HDF5 FILE... ' CALL GetDataSize(File_ID,'BC_Surf',nDims,HSize,attrib=.true.) @@ -1147,47 +1271,38 @@ SUBROUTINE BuildSurfMeshConnectivity(InputStateFile) SWRITE(UNIT_stdOut,'(A3,A38,I2.1,A5,A3,A33,A13)')' | ','BC',iName,'Name',' | ',TRIM(SurfBCName_HDF5(iName)),' | HDF5 | ' END DO -nSides = nNonUniqueGlobalSides - ! create sideid to surfaceid map for all surface-sides contained in statefile -ALLOCATE(SideToSurfSide(1:nSides)) -SideToSurfSide(1:nSides) = -1 -ALLOCATE(NonUnique2UniqueSide(1:nSides)) -NonUnique2UniqueSide(1:nSides) = -1 +ALLOCATE(SideToSurfSide(1:nBCSides)) +SideToSurfSide(1:nBCSides) = -1 ! if side is surface (BC_reflective defined in State file) then map respective surface side number nSurfSides = 0 nUniqueSurfSide = 0 -DO iSide = 1,nSides - IF(SideInfo_Shared(SIDE_BCID,iSide).EQ.0) CYCLE +DO iSide = 1,nBCSides DO iBC=1,nSurfBC_HDF5 - IF((TRIM(BoundaryName(SideInfo_Shared(SIDE_BCID,iSide))) .EQ. TRIM(SurfBCName_HDF5(iBC)))) THEN + IF((TRIM(BoundaryName(BC(iSide))) .EQ. TRIM(SurfBCName_HDF5(iBC)))) THEN nSurfSides = nSurfSides + 1 SideToSurfSide(iSide) = nSurfSides - IF(SideInfo_Shared(SIDE_NBSIDEID,iSide).GT.0) THEN - ! Cycling over non-unique sides - IF(iSide.GT.SideInfo_Shared(SIDE_NBSIDEID,iSide)) CYCLE - END IF - nUniqueSurfSide = nUniqueSurfSide + 1 - NonUnique2UniqueSide(nSurfSides) = nUniqueSurfSide END IF END DO END DO ! Build connectivity for the surface mesh -ALLOCATE(TempBCSurfNodes(4*nSides)) -ALLOCATE(TempNodeCoords(1:3,4*nSides)) -ALLOCATE(TempSideSurfNodeMap(1:4,1:nSides)) +ALLOCATE(TempBCSurfNodes(4*nBCSides)) +ALLOCATE(TempNodeCoords(1:3,4*nBCSides)) +ALLOCATE(TempSideSurfNodeMap(1:4,1:nBCSides)) SurfConnect%nSurfaceNode=0 SurfConnect%nSurfaceBCSides=0 +ALLOCATE(SurfConnect%SurfSideToSide(nBCSides)) +SurfConnect%SurfSideToSide = 0 -DO iSide=1, nSides +DO iSide=1, nBCSides ! Cycling over non-reflective sides IF (SideToSurfSide(iSide).EQ.-1) CYCLE - ! Cycling over non-unique sides - IF (NonUnique2UniqueSide(SideToSurfSide(iSide)).EQ.-1) CYCLE SurfConnect%nSurfaceBCSides = SurfConnect%nSurfaceBCSides + 1 - CNElemID = GetCNElemID(SideInfo_Shared(SIDE_ELEMID,iSide)) - iLocSide = SideInfo_Shared(SIDE_LOCALID,iSide) + locElemID = SideToElem(S2E_ELEM_ID,iSide) + iLocSide = SideToElem(S2E_LOC_SIDE_ID,iSide) + CNElemID = GetCNElemID(offsetElem+locElemID) + SurfConnect%SurfSideToSide(SurfConnect%nSurfaceBCSides) = iSide DO iNode2 = 1, 4 IsSortedSurfNode = .FALSE. DO iNode = 1, SurfConnect%nSurfaceNode @@ -1215,7 +1330,6 @@ SUBROUTINE BuildSurfMeshConnectivity(InputStateFile) SDEALLOCATE(TempBCSurfNodes) SDEALLOCATE(TempSideSurfNodeMap) SDEALLOCATE(TempNodeCoords) -SDEALLOCATE(NonUnique2UniqueSide) SDEALLOCATE(SurfBCName_HDF5) SDEALLOCATE(SideToSurfSide) CALL CloseDataFile() diff --git a/src/posti/piclas2vtk/piclas2vtk_vars.f90 b/src/posti/piclas2vtk/piclas2vtk_vars.f90 index dbf4aeedf..0a2963341 100644 --- a/src/posti/piclas2vtk/piclas2vtk_vars.f90 +++ b/src/posti/piclas2vtk/piclas2vtk_vars.f90 @@ -40,6 +40,7 @@ MODULE MOD_piclas2vtk_Vars INTEGER :: nSurfaceBCSides !< Number of Sides on Surface (reflective) REAL, ALLOCATABLE :: NodeCoords(:,:) INTEGER, ALLOCATABLE :: SideSurfNodeMap(:,:) !< Mapping from glob Side to SurfaceNodeNum (1:4, nSurfaceBCSides) + INTEGER, ALLOCATABLE :: SurfSideToSide(:) END TYPE TYPE (tSurfaceConnect) :: SurfConnect diff --git a/src/posti/superB/superB.f90 b/src/posti/superB/superB.f90 index 3250244ab..975955eb3 100644 --- a/src/posti/superB/superB.f90 +++ b/src/posti/superB/superB.f90 @@ -42,6 +42,7 @@ PROGRAM SuperB_standalone USE MOD_MPI_Shared #endif /*USE_MPI*/ USE MOD_Globals_Init ,ONLY: DefineParametersGlobals +USE MOD_Mesh_ReadIn ,ONLY: FinalizeMeshReadin IMPLICIT NONE !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES @@ -145,6 +146,7 @@ PROGRAM SuperB_standalone ! Finalize SuperB CALL FinalizeSuperB() CALL FinalizeMesh() +CALL FinalizeMeshReadin(2) GETTIME(SystemTime) SWRITE(UNIT_stdOut,'(132("="))') diff --git a/src/posti/superB/superB_main.f90 b/src/posti/superB/superB_main.f90 index 50d230dfd..7737126a5 100644 --- a/src/posti/superB/superB_main.f90 +++ b/src/posti/superB/superB_main.f90 @@ -158,7 +158,8 @@ SUBROUTINE SuperB() ASSOCIATE( f => CurrentInfo(iCoil)%CurrentFreq ) BGFieldFrequency = f ! Set frequency for output to h5 file as attribute BGFieldCurrent = CoilInfo(iCoil)%Current ! Set current maximum for output to h5 file as attribute - timestep = MERGE(1./(f*REAL(nTimePoints-1)), 0., f.GT.0.) + IF (f.GT.0.) THEN; timestep = 1./(f*REAL(nTimePoints-1)) + ELSE ; timestep = 0.; END IF END ASSOCIATE SWRITE(UNIT_stdOut,'(A)') '...Calculation of the B-Field' DO iTimePoint = 1, nTimePoints @@ -177,7 +178,7 @@ SUBROUTINE SuperB() ! ------------------------------------------------------------ ! Write BGField (time-constant) or WriteBGFieldToHDF5 (time-dependent) fields to h5 CALL WriteBGFieldToHDF5() -! Output analytic field solution if required +! Output analytic field solution if required IF(DoCalcErrorNormsSuperB) CALL WriteBGFieldAnalyticToHDF5() ! Deallocate stuff diff --git a/src/posti/superB/superB_tools.f90 b/src/posti/superB/superB_tools.f90 index a1a591fd6..b39053e00 100644 --- a/src/posti/superB/superB_tools.f90 +++ b/src/posti/superB/superB_tools.f90 @@ -190,11 +190,11 @@ SUBROUTINE CalcErrorSuperB(L_2_Error,L_Inf_Error,ExactFunctionNumber,iCoilOrMagn END DO ! iElem=1,PP_nElems #if USE_MPI IF(MPIroot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE , L_2_Error , 4 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(MPI_IN_PLACE , L_Inf_Error , 4 , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(MPI_IN_PLACE , L_2_Error , 4 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(MPI_IN_PLACE , L_Inf_Error , 4 , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) ELSE - CALL MPI_REDUCE(L_2_Error , 0 , 4 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(L_Inf_Error , 0 , 4 , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(L_2_Error , 0 , 4 , MPI_DOUBLE_PRECISION , MPI_SUM , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(L_Inf_Error , 0 , 4 , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) ! in this case the receive value is not relevant. END IF #endif /*USE_MPI*/ @@ -214,7 +214,7 @@ SUBROUTINE ExactFuncSuperB(ExactFunctionNumber,iCoilOrMagnet,x,resu) ! 2X : Magnets !=================================================================================================================================== ! MODULES -USE MOD_Globals ,ONLY: Abort,VECNORM,OrthoNormVec,UNITVECTOR,CROSSNORM,DOTPRODUCT +USE MOD_Globals ,ONLY: Abort,VECNORM,UNITVECTOR,CROSSNORM,DOTPRODUCT USE MOD_Globals ,ONLY: SphericalCoordinates,TransformVectorFromSphericalCoordinates USE MOD_Globals_Vars ,ONLY: Pi,mu0 USE MOD_SuperB_Vars ,ONLY: CoilInfo,PermanentMagnetInfo diff --git a/src/precond/precond.f90 b/src/precond/precond.f90 index 9ffdfacf0..513d4034f 100644 --- a/src/precond/precond.f90 +++ b/src/precond/precond.f90 @@ -378,7 +378,7 @@ SUBROUTINE BuildPrecond(t,tStage,tDeriv,alpha,dt) END DO ! ! iELEM #if USE_MPI -CALL MPI_REDUCE(TotalTime,TotalTimeMPI ,3,MPI_DOUBLE_PRECISION,MPI_MAX,0,MPI_COMM_WORLD,IERROR) +CALL MPI_REDUCE(TotalTime,TotalTimeMPI ,3,MPI_DOUBLE_PRECISION,MPI_MAX,0,MPI_COMM_PICLAS,IERROR) IF(MPIRoot) THEN TotalTime=TotalTimeMPI END IF diff --git a/src/radiation/radiation_solver/exportspectrum.f90 b/src/radiation/radiation_solver/exportspectrum.f90 new file mode 100644 index 000000000..084002e6a --- /dev/null +++ b/src/radiation/radiation_solver/exportspectrum.f90 @@ -0,0 +1,94 @@ +!================================================================================================================================== +! Copyright (c) 2010 - 2019 Prof. Claus-Dieter Munz and Prof. Stefanos Fasoulas +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_Radiation_ExportSpectrum +!=================================================================================================================================== +! Module for Radiation +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE + +INTERFACE radiation_exportspectrum + MODULE PROCEDURE radiation_exportspectrum +END INTERFACE + +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! Private Part --------------------------------------------------------------------------------------------------------------------- +! Public Part ---------------------------------------------------------------------------------------------------------------------- +PUBLIC :: radiation_exportspectrum +!=================================================================================================================================== + +CONTAINS + + +SUBROUTINE radiation_exportspectrum(iElement, output_format) +!=================================================================================================================================== +! exports spectral emission and absorption to *.dat-files +! +! Radiation_Emission_Absorption_xx_iGlobalElement(:,3) -> wavelength, emission (W/m3/str/m), absorption (1/m)) +! +! further formats can be added to output_format, currently available: +! 1: gnuplot +! 2: tikz +!=================================================================================================================================== +! MODULES + USE MOD_Radiation_Vars, ONLY: RadiationParameter, Radiation_Emission_spec, Radiation_Absorption_spec + USE MOD_Mesh_Vars, ONLY: offsetElem +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + INTEGER, INTENT(IN) :: iElement, output_format +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + INTEGER :: w, io_error, iGlobalElement + CHARACTER(32) :: hilf +!=================================================================================================================================== + + iGlobalElement = iElement + offsetElem + WRITE(UNIT=hilf,FMT='(I0)') iGlobalElement + + SELECT CASE(output_format) + + CASE(1) !Output for gnuplot + OPEN(unit=20,file='Radiation_Emission_Absorption_'//TRIM(hilf)//'.dat', status='replace',action='write',iostat=io_error) + DO w=1, RadiationParameter%WaveLenDiscr + WRITE(20,*) RadiationParameter%WaveLen(w)*1.E10, Radiation_Emission_spec(w,iElement), Radiation_Absorption_spec(w,iElement) + END DO + CLOSE(unit=20) + + CASE(2)!Output for pgfplots + OPEN(unit=20,file='Radiation_Emission_Absorption_tikz_'//TRIM(hilf)//'.dat', status='replace',action='write',iostat=io_error) + WRITE(20,*) 'x,y1,y2' + DO w=1, RadiationParameter%WaveLenDiscr + WRITE(20,*) RadiationParameter%WaveLen(w)*1.E10,',',Radiation_Emission_spec(w,iElement),',', & + Radiation_Absorption_spec(w,iElement) + END DO + CLOSE(unit=20) + + CASE DEFAULT + WRITE(*,*) 'output format is not defined' + + END SELECT + +END SUBROUTINE radiation_exportspectrum + + +END MODULE MOD_Radiation_ExportSpectrum diff --git a/src/radiation/radiation_solver/radiation_atoms.f90 b/src/radiation/radiation_solver/radiation_atoms.f90 new file mode 100644 index 000000000..21ccd75e4 --- /dev/null +++ b/src/radiation/radiation_solver/radiation_atoms.f90 @@ -0,0 +1,477 @@ +!================================================================================================================================== +! Copyright (c) 2010 - 2019 Prof. Claus-Dieter Munz and Prof. Stefanos Fasoulas +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_Radiation_Atoms +!=================================================================================================================================== +! Module for Radiation +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE + +INTERFACE radiation_atoms + MODULE PROCEDURE radiation_atoms +END INTERFACE + +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! Private Part --------------------------------------------------------------------------------------------------------------------- +! Public Part ---------------------------------------------------------------------------------------------------------------------- +PUBLIC :: radiation_atoms +!=================================================================================================================================== + +CONTAINS + + +SUBROUTINE radiation_atoms(iElem, em_atom) +!=================================================================================================================================== +! Main routine of atomic radiation calculation +!=================================================================================================================================== +! MODULES + USE MOD_Globals + USE MOD_Globals_Vars, ONLY : BoltzmannConst, PlanckConst, ElementaryCharge + USE MOD_Radiation_Vars, ONLY : RadiationInput, RadiationParameter, SpeciesRadiation, & + Radiation_Emission_spec, Radiation_Absorption_spec, & + NumDensElectrons, Radiation_ElemEnergy_Species, Radiation_Absorption_SpeciesWave + USE MOD_Particle_Vars, ONLY : nSpecies, Species + USE MOD_Globals_Vars, ONLY : c, Pi + USE MOD_DSMC_Vars, ONLY : SpecDSMC +!USE MOD_Radiation_Excitation, ONLY : low_IonizationPot + +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + REAL, INTENT(INOUT) :: em_atom + INTEGER, INTENT(IN) :: iElem +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + + REAL :: c_emi, c_abs, c_dopp + REAL :: rho, ntot !in ini + REAL :: sigma_ij, coll_freq_ij, T_mean + INTEGER :: i, k, l, iSpec, jSpec, iWave, iWaveCoarse!, hilf, w + INTEGER :: nLines_considered !number of calculated transition lines + REAL :: etot, abstot + REAL, ALLOCATABLE :: epsilon_at(:), epsilon_iSpec(:), abs_iSpec(:) + REAL :: cwav + REAL :: Dlaml, Dlamd, Dlamn, Dlamp, Dlams, Dlamr, Dlamvw !line broadening mechanisms + + REAL :: low_IonizationPot !from excitation + REAL, ALLOCATABLE :: lamnu(:) + REAL :: wrange, wleft, wright + REAL :: dpar, beta, rpar, Dlamv + INTEGER, PARAMETER:: Voigt_int_nmax = 1001 + REAL, PARAMETER :: Voigt_mult_discr = 25. + REAL :: Voigt_int(-Voigt_int_nmax:Voigt_int_nmax), Voigt_int_step, Voigt + REAL :: Voigt_var1, Voigt_const1, Voigt_const2, Voigt_int_distmax, Voigt_arg_dimless, Voigt_int_NormEnergy + INTEGER :: iVoigt + REAL :: Voigt_dist1, Voigt_dist2, Voigt_dist225 + REAL, ALLOCATABLE :: Radiation_Profile(:) + REAL :: TempOut_Em, TempOut_Abs +!=================================================================================================================================== + +! --- initialize emission coefficient + ALLOCATE(epsilon_at(RadiationParameter%WaveLenDiscr)) + ALLOCATE(epsilon_iSpec(RadiationParameter%WaveLenDiscr)) + ALLOCATE(abs_iSpec(RadiationParameter%WaveLenDiscr)) + ALLOCATE(Radiation_Profile(RadiationParameter%WaveLenDiscr)) + DO iWave=1, RadiationParameter%WaveLenDiscr + epsilon_at(iWave) = 0.0 !Radiation_Emission_spec(iWave,iElem) + END DO + +! --- loop for ntot and rho over all atoms + rho = 0.0 + ntot = 0.0 + + DO jSpec = 1, nSpecies + rho = rho + RadiationInput(jSpec)%NumDens * Species(jSpec)%MassIC + ntot = ntot + RadiationInput(jSpec)%NumDens + END DO + +! --- calculation of constants + c_emi = PlanckConst * c / (4.*Pi) + c_abs = 1. / (8.*Pi*c) + c_dopp = SQRT(8.*BoltzmannConst*0.69315)/c + + + DO iSpec = 1, nSpecies + IF(.NOT.RadiationInput(iSpec)%DoRadiation) CYCLE + IF((SpecDSMC(iSpec)%InterID .NE. 1) .AND. (SpecDSMC(iSpec)%InterID .NE. 10)) CYCLE + IF((RadiationInput(iSpec)%Telec.LT.10.0).OR.(RadiationInput(iSpec)%NumDens.LT.10.0).OR.(RadiationInput(iSpec)%Ttrans(4).LT.10.0)) CYCLE + + ALLOCATE(lamnu(SpeciesRadiation(iSpec)%nLines)) + + lamnu = 0.0 + Radiation_Profile = 0.0 + epsilon_iSpec = 0.0 + abs_iSpec = 0.0 + + IF ((SpeciesRadiation(iSpec)%nLevels.NE.0) .OR. (SpeciesRadiation(iSpec)%nLines.NE.0)) THEN + + DO l=1,SpeciesRadiation(iSpec)%nLines + lamnu(NINT(SpeciesRadiation(iSpec)%Level(SpeciesRadiation(iSpec)%LinesInt(l,2),3))) & + = lamnu(NINT(SpeciesRadiation(iSpec)%Level(SpeciesRadiation(iSpec)%LinesInt(l,2),3))) & + + SpeciesRadiation(iSpec)%LinesReal(l,2) + END DO + + low_IonizationPot = 2.9E-8*SQRT(NumDensElectrons/1.E6/MAX(1.,RadiationInput(iSpec)%Telec))*ElementaryCharge + + ! --- total collisional frequency for phase broadening + coll_freq_ij=0.0 + DO jSpec = 1, nSpecies + sigma_ij = Pi*(RadiationInput(iSpec)%Radius + RadiationInput(jSpec)%Radius)**2 + T_mean = (Species(iSpec)%MassIC*RadiationInput(iSpec)%NumDens*RadiationInput(iSpec)%Ttrans(4)+ & + Species(jSpec)%MassIC*RadiationInput(jSpec)%NumDens*RadiationInput(jSpec)%Ttrans(4)) / & + (Species(iSpec)%MassIC*RadiationInput(iSpec)%NumDens+Species(jSpec)%MassIC*RadiationInput(jSpec)%NumDens) + coll_freq_ij = coll_freq_ij + 2.0 * RadiationInput(iSpec)%NumDens * RadiationInput(jSpec)%NumDens * sigma_ij & + * SQRT(2*BoltzmannConst * T_mean * (Species(iSpec)%MassIC + Species(jSpec)%MassIC) & + / (Pi*Species(iSpec)%MassIC*Species(jSpec)%MassIC)) + END DO + + nLines_considered = 0 + + ! --- loop over all transition lines + DO k=1,SpeciesRadiation(iSpec)%nLines + + IF (SpeciesRadiation(iSpec)%Level(NINT(SpeciesRadiation(iSpec)%Level(SpeciesRadiation(iSpec)%LinesInt(k,2),3)),2) & + .LE. (RadiationInput(iSpec)%IonizationEn - low_IonizationPot)) THEN + + ! --- local emission and absorption coefficients + etot = c_emi * REAL(SpeciesRadiation(iSpec)%LinesInt(k,4)) & + / SpeciesRadiation(iSpec)%Level(NINT(SpeciesRadiation(iSpec)%Level(SpeciesRadiation(iSpec)%LinesInt(k,2),3)),1) & + * SpeciesRadiation(iSpec)%NumDensExc(NINT(SpeciesRadiation(iSpec)%Level(SpeciesRadiation(iSpec)%LinesInt(k,2),3))) & + * SpeciesRadiation(iSpec)%LinesReal(k,2) / (SpeciesRadiation(iSpec)%LinesReal(k,1)) + abstot = c_abs * (SpeciesRadiation(iSpec)%LinesReal(k,1))**4 * SpeciesRadiation(iSpec)%LinesReal(k,2) & + * (REAL(SpeciesRadiation(iSpec)%LinesInt(k,4)) & + / SpeciesRadiation(iSpec)%Level(NINT(SpeciesRadiation(iSpec)%Level(SpeciesRadiation(iSpec)%LinesInt(k,1),3)),1) & + * SpeciesRadiation(iSpec)%NumDensExc(NINT(SpeciesRadiation(iSpec)%Level(SpeciesRadiation(iSpec)%LinesInt(k,1),3))) & + - REAL(SpeciesRadiation(iSpec)%LinesInt(k,4)) & + / SpeciesRadiation(iSpec)%Level(NINT(SpeciesRadiation(iSpec)%Level(SpeciesRadiation(iSpec)%LinesInt(k,2),3)),1) & + * SpeciesRadiation(iSpec)%NumDensExc(NINT(SpeciesRadiation(iSpec)%Level(SpeciesRadiation(iSpec)%LinesInt(k,2),3))) ) + + ! --- broadening mechanisms + cwav = ((SpeciesRadiation(iSpec)%LinesReal(k,1))**2) / c + + ! --- Stark broadening + Dlams = 2.*RadiationInput(iSpec)%NumDens*SpeciesRadiation(iSpec)%LinesReal(k,3) & + * (RadiationInput(iSpec)%Telec*1.E-4)**RadiationInput(iSpec)%Starkex*1.E-32 + + ! --- Van der Waals broadening + Dlamvw = 20.0 * cwav * 4.5214D-18 * ntot * (3.* BoltzmannConst* RadiationInput(iSpec)%Ttrans(4)*ntot/rho)**.3 + + ! --- natural broadening + Dlamn = cwav * (lamnu(NINT(SpeciesRadiation(iSpec)%Level(SpeciesRadiation(iSpec)%LinesInt(k,2),3))) & + + lamnu(NINT(SpeciesRadiation(iSpec)%Level(SpeciesRadiation(iSpec)%LinesInt(k,1),3)))) + + ! --- Lorentz (phase) broadening + Dlamp = 2.0 * cwav * coll_freq_ij / RadiationInput(iSpec)%NumDens + + ! --- Resonance broadening (NEQAIR) + Dlamr = 1.03*1.E-11 * SQRT( REAL(SpeciesRadiation(iSpec)%LinesInt(k,4))/REAL(SpeciesRadiation(iSpec)%LinesInt(k,3)) ) & + * (SpeciesRadiation(iSpec)%LinesReal(k,1))**5 * SpeciesRadiation(iSpec)%LinesReal(k,2) & + * SpeciesRadiation(iSpec)%NumDensExc(NINT(SpeciesRadiation(iSpec)%Level(SpeciesRadiation(iSpec)%LinesInt(k,1),3))) + + ! --- Total Lorentz width + Dlaml = Dlams + Dlamvw + Dlamn + Dlamp + Dlamr + + ! --- Doppler broadening + Dlamd = c_dopp*SpeciesRadiation(iSpec)%LinesReal(k,1)*SQRT(RadiationInput(iSpec)%Ttrans(4)/Species(iSpec)%MassIC ) + + ! --- determine actual wavelength range to be calculated + wrange = 100. * MAX(Dlaml,Dlamd) + wleft = MAX(RadiationParameter%WaveLen(1), SpeciesRadiation(iSpec)%LinesReal(k,1) - wrange ) + wright = MIN(RadiationParameter%WaveLen(RadiationParameter%WaveLenDiscr), SpeciesRadiation(iSpec)%LinesReal(k,1) + wrange) + + ! --- check if line is within range + IF ( wright .GE. RadiationParameter%WaveLen(1) & + .AND. wleft .LE. RadiationParameter%WaveLen(RadiationParameter%WaveLenDiscr)) THEN + + nLines_considered = nLines_considered + 1 + + ! --- parameters for Voigt line profiles + dpar = (Dlaml-Dlamd) / (Dlaml+Dlamd) + beta = 0.023665 * EXP(0.6*dpar) + 0.00418 * EXP(-1.9*dpar) + rpar = 1. - 0.18121 * (1.-dpar**2) - beta * SIN(Pi*dpar) + Dlamv = rpar*(Dlaml+Dlamd) + + ! --- generate Voigt line profile + Voigt_int(-Voigt_int_nmax) = 0. !initialize Voigt profile + Voigt_int( Voigt_int_nmax) = 1. + + Voigt_int_distmax = Voigt_mult_discr * Dlamv !determine discretised interval + Voigt_arg_dimless = Dlaml/Dlamv + Voigt_var1 = 1./((1.065 + (0.447 + 0.058 * Voigt_arg_dimless) * Voigt_arg_dimless) * Dlamv) + Voigt_const2 = Voigt_arg_dimless * Voigt_var1 + Voigt_const1 = Voigt_var1 - Voigt_const2 + Voigt_int_step = Voigt_int_distmax / (Voigt_int_nmax-1) !step width + + DO iVoigt = -(Voigt_int_nmax-1), 0 !determine lower half of Voigt profile + Voigt_dist1 = REAL(ABS(iVoigt)) * Voigt_int_step / (Dlamv) + Voigt_dist2 = Voigt_dist1**2 + Voigt_dist225 = Voigt_dist2 * SQRT(SQRT(Voigt_dist1)) + + Voigt = Voigt_const1 * EXP(MAX(-1.E8,-2.772*Voigt_dist2)) + Voigt_const2 / (1.+4.*Voigt_dist2) & + + 0.016 * Voigt_const2 * (1.-Voigt_arg_dimless) * (EXP(MAX(-1.E5,-0.4*Voigt_dist225) & + - 10. / (10. + Voigt_dist225))) + IF((Voigt_dist225.GT.1E5).OR.(Voigt_dist2.GT.1E8)) CALL abort(& + __STAMP__& + ,' ERROR: Voigt_dist225 is too big!') + Voigt_int(iVoigt) = Voigt_int(iVoigt-1) + Voigt * Voigt_int_step + END DO + + DO iVoigt = 1, (Voigt_int_nmax-1) ! determine upper half of Voigt profile + Voigt_int(iVoigt) = 2. * Voigt_int(0) - Voigt_int(-iVoigt) + END DO + + Voigt_int_NormEnergy = 1./ Voigt_int(Voigt_int_nmax-1) + + DO iVoigt = -(Voigt_int_nmax-1), (Voigt_int_nmax-1) ! normalize profiles that energy below the Voigt profile function is 1 (integrated profiles are normed to 1) + Voigt_int(iVoigt) = Voigt_int(iVoigt) * Voigt_int_NormEnergy + END DO + + ! IF(eps .GE. 1.0E-25) THEN + CALL Radiation_Atomic_Transition_Line_Profile(Radiation_Profile, SpeciesRadiation(iSpec)%LinesReal(k,1), Voigt_int, Voigt_int_distmax, & + epsilon_at, epsilon_iSpec, etot, Radiation_Absorption_spec, abs_iSpec, abstot, iElem) + ! END IF + + END IF + + END IF + + END DO + +! hilf = LEN_TRIM(RadiationInput(iSpec)%RadiationSpectraFileName) +! RadiationInput(iSpec)%RadiationSpectraFileName = RadiationInput(iSpec)%RadiationSpectraFileName(1:hilf-4) +! WRITE(*,*) 'calculated ',nLines_considered,' bound-bound lines of ', TRIM(RadiationInput(iSpec)%RadiationSpectraFileName) + + END IF + + TempOut_Em = 0.0 + TempOut_Abs = 0.0 + DO iWave=1, RadiationParameter%WaveLenDiscr + iWaveCoarse = INT((iWave-1)/RadiationParameter%WaveLenReductionFactor) + 1 + IF (iWaveCoarse.GT.RadiationParameter%WaveLenDiscrCoarse) iWaveCoarse = RadiationParameter%WaveLenDiscrCoarse + TempOut_Em = TempOut_Em + 4.*Pi*epsilon_iSpec(iWave)*RadiationParameter%WaveLenIncr + TempOut_Abs = TempOut_Abs + abs_iSpec(iWave)*RadiationParameter%WaveLenIncr + Radiation_Absorption_SpeciesWave(iWaveCoarse, iSpec) = Radiation_Absorption_SpeciesWave(iWaveCoarse, iSpec) + abs_iSpec(iWave)*RadiationParameter%WaveLenIncr + END DO + Radiation_ElemEnergy_Species(iSpec,iElem,1) = TempOut_Em + Radiation_ElemEnergy_Species(iSpec,iElem,2) = TempOut_Abs + + DEALLOCATE(lamnu) + + END DO + + DO iWave = 1, RadiationParameter%WaveLenDiscr + iWaveCoarse = INT((iWave-1)/RadiationParameter%WaveLenReductionFactor) + 1 + IF (iWaveCoarse.GT.RadiationParameter%WaveLenDiscrCoarse) iWaveCoarse = RadiationParameter%WaveLenDiscrCoarse + Radiation_Emission_spec(iWaveCoarse,iElem) = Radiation_Emission_spec(iWaveCoarse,iElem) + epsilon_at(iWave)/RadiationParameter%WaveLenReductionFactor + END DO + +! --- add contribution to total emission + em_atom = epsilon_at(1) * RadiationParameter%WaveLenIncr + DO i=2, RadiationParameter%WaveLenDiscr + em_atom = em_atom + epsilon_at(i) * RadiationParameter%WaveLenIncr + END DO + + ! WRITE(*,*) '*** ATOMIC BOUND-BOUND RADIATION SUCCESSFULLY DONE ***' + ! WRITE(*,*) '' + +END SUBROUTINE radiation_atoms + + + + +SUBROUTINE Radiation_Atomic_Transition_Line_Profile(Radiation_Profile, wavelength, Voigt_int, Voigt_int_distmax, & + epsilon_mol, epsilon_iSpec, eps, Radiation_Absorption_spec, abs_iSpec, abstot, iElem) +!=================================================================================================================================== +! calculates emission profile functions and adds radiative energy to emission array +!=================================================================================================================================== +! MODULES + USE MOD_Globals + USE MOD_Radiation_Vars, ONLY : RadiationParameter + USE MOD_Mesh_Tools, ONLY : GetGlobalElemID +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + REAL, INTENT(INOUT) :: Radiation_Profile(:), epsilon_mol(:), epsilon_iSpec(:), Radiation_Absorption_spec(:,:), & + abs_iSpec(:) + REAL, INTENT(IN) :: wavelength, Voigt_int_distmax, eps, abstot, Voigt_int(-1001:1001) + INTEGER, INTENT(IN) :: iElem +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + INTEGER :: startwavelength_int, endwavelength_int, i, iWaveCoarse, iWave + LOGICAL :: add_radline +!=================================================================================================================================== + ! --- determination of indices for first and last entry of Voigt-profiles on wavelength axis + startwavelength_int = INT(MAX(1.0 & + , (((wavelength - Voigt_int_distmax - RadiationParameter%MinWaveLen) / RadiationParameter%WaveLenIncr) + 1.0))) + endwavelength_int = INT(MIN(REAL(RadiationParameter%WaveLenDiscr) & + , (((wavelength + Voigt_int_distmax - RadiationParameter%MinWaveLen) / RadiationParameter%WaveLenIncr) + 1.0))) + +! startwavelength_int = MAX(1, INT((wavelength - Voigt_int_distmax & +! - RadiationParameter%MinWaveLen) / RadiationParameter%WaveLenIncr) + 1) +! endwavelength_int = MIN(RadiationParameter%WaveLenDiscr, INT((wavelength & +! + Voigt_int_distmax - RadiationParameter%MinWaveLen) / RadiationParameter%WaveLenIncr) + 1) + + add_radline = .FALSE. + + IF ( (startwavelength_int .LT. endwavelength_int) .AND. & + ((wavelength+Voigt_int_distmax) .GT. RadiationParameter%MinWaveLen) .AND. & + ((wavelength-Voigt_int_distmax) .LT. RadiationParameter%MaxWaveLen) ) THEN + + add_radline = .TRUE. + + ! --- determine transition lines of previous computed Voigt-profiles + CALL Radiation_Voigt_wavelength_interpolation(Voigt_int, Voigt_int_distmax, wavelength, & + Radiation_Profile, startwavelength_int, endwavelength_int) + + IF (add_radline) THEN + + ! --- add radiative energy to emission + DO i=0 , (endwavelength_int-startwavelength_int + 0) + epsilon_iSpec(startwavelength_int+i) & + = epsilon_iSpec(startwavelength_int+i) + MAX(0.0,eps) * Radiation_Profile(startwavelength_int+i) + epsilon_mol(startwavelength_int+i) & + = epsilon_mol(startwavelength_int+i) + MAX(0.0,eps) * Radiation_Profile(startwavelength_int+i) + abs_iSpec(startwavelength_int+i) & + = abs_iSpec(startwavelength_int+i)+MAX(0.0,abstot)*Radiation_Profile(startwavelength_int+i) + iWave = startwavelength_int+i + iWaveCoarse = INT((iWave-1)/RadiationParameter%WaveLenReductionFactor) + 1 + IF (iWaveCoarse.GT.RadiationParameter%WaveLenDiscrCoarse) iWaveCoarse = RadiationParameter%WaveLenDiscrCoarse + Radiation_Absorption_spec(iWaveCoarse,GetGlobalElemID(iElem)) & + = Radiation_Absorption_spec(iWaveCoarse,GetGlobalElemID(iElem))+MAX(0.0,abstot)*Radiation_Profile(iWave)/RadiationParameter%WaveLenReductionFactor + END DO + + END IF + + END IF + +END SUBROUTINE Radiation_Atomic_Transition_Line_Profile + + + + +SUBROUTINE Radiation_Voigt_wavelength_interpolation(Voigt_int, Voigt_int_distmax, centerwavelength, & + Radiation_Profile, startwavelength_int, endwavelength_int) +!=================================================================================================================================== +! distributes transition lines with precomputed integrated Voigt-profiles (Voigt_int) +!=================================================================================================================================== +! MODULES + USE MOD_Globals + USE MOD_Globals + USE MOD_Radiation_Vars, ONLY : RadiationParameter +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + REAL, INTENT(IN) :: Voigt_int(-1001:1001), centerwavelength, Voigt_int_distmax + ! TODO Voigt_int_nmax in Voigt_int(:) + REAL, INTENT(INOUT) :: Radiation_Profile(:) + INTEGER, INTENT(INOUT) :: startwavelength_int, endwavelength_int +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + INTEGER, PARAMETER :: Voigt_int_nmax = 1001 + INTEGER :: i!, width_int + REAL :: startvalue, Voigt_int_value, Voigt_int_value_old + REAL :: weighting_int_left, weighting_int_right + INTEGER :: index_left,index_right + !REAL, ALLOCATABLE :: help_Radiation_Profile(:) +!=================================================================================================================================== + +! --- extrapolation of left point + startvalue = Voigt_int(-Voigt_int_nmax) & + - (Voigt_int(-Voigt_int_nmax+1)-Voigt_int(-Voigt_int_nmax))/RadiationParameter%WaveLenIncr & + * (centerwavelength - Voigt_int_distmax - RadiationParameter%WaveLen(startwavelength_int)) + IF (startvalue .LT. 0.0) startvalue = 0.0 + +! --- determination of number of wavelength array indices within the corresponding Voigt profile width +! width_int = endwavelength_int - startwavelength_int + +! IF (width_int .EQ. 0.0) THEN +! WRITE(*,'(A,F8.4,A)') 'Warning: line at ', centerwavelength*1.E9, & +! 'nm is neglected due to a too small wavelength discretization' +! END IF + +! --- determination of transition lines + Radiation_Profile(startwavelength_int) = startvalue +! Radiation_Profile(endwavelength_int+1) = 1.0 + + Voigt_int_value_old = 0.0!startvalue !TODO: check! + Voigt_int_value = 0.0 + + + DO i=1, (endwavelength_int-startwavelength_int) + + index_left = INT(SIGN(ABS((RadiationParameter%WaveLen(startwavelength_int+i)-centerwavelength)) & + / (Voigt_int_distmax/REAL(Voigt_int_nmax)), & + RadiationParameter%WaveLen(startwavelength_int+i)-centerwavelength)) + + IF ((RadiationParameter%WaveLen(startwavelength_int+i)-centerwavelength).LT.0.0) THEN + index_right = index_left + index_left = index_left - 1 + ELSE + index_right = index_left + 1 + END IF + + IF(index_right.GT.Voigt_int_nmax) CYCLE +! IF(index_left.LT.(-Voigt_int_nmax)) CYCLE + + weighting_int_left = 1. - ABS(REAL(index_left)-((RadiationParameter%WaveLen(startwavelength_int+i)-centerwavelength) & + / (Voigt_int_distmax/REAL(Voigt_int_nmax)))) + weighting_int_right = 1. - weighting_int_left + + Voigt_int_value = weighting_int_left * Voigt_int(index_left) + weighting_int_right * Voigt_int(index_right) + + Radiation_Profile(startwavelength_int + i) = Voigt_int_value - Voigt_int_value_old + + Voigt_int_value_old = Voigt_int_value + + END DO + + DO i=1, (endwavelength_int-startwavelength_int) + Radiation_Profile(startwavelength_int+i) = Radiation_Profile(startwavelength_int+i) / RadiationParameter%WaveLenIncr + END DO + +! ALLOCATE(help_Radiation_Profile(RadiationParameter%WaveLenDiscr)) !2nd order integration, but not better for tested lines +! help_Radiation_Profile = Radiation_Profile +! Radiation_Profile = 0.0 +! DO i=0, width_int+1 +! IF(i .EQ. 0) THEN +! Radiation_Profile(startwavelength_int+i) = (help_Radiation_Profile(startwavelength_int+i) & +! + help_Radiation_Profile(startwavelength_int+i+2)) / (2.*RadiationParameter%WaveLenIncr) +! ELSE IF(i .EQ. (width_int+1)) THEN +! Radiation_Profile(startwavelength_int+i) = (help_Radiation_Profile(startwavelength_int+i) & +! + help_Radiation_Profile(startwavelength_int+i-2)) / (2.*RadiationParameter%WaveLenIncr) +! ELSE +! Radiation_Profile(startwavelength_int+i) = (help_Radiation_Profile(startwavelength_int+i-1) & +! + help_Radiation_Profile(startwavelength_int+i+1)) / (2.*RadiationParameter%WaveLenIncr) +! END IF +! END DO + + +END SUBROUTINE Radiation_Voigt_wavelength_interpolation + + +END MODULE MOD_Radiation_Atoms diff --git a/src/radiation/radiation_solver/radiation_continuum.f90 b/src/radiation/radiation_solver/radiation_continuum.f90 new file mode 100644 index 000000000..ba3b012ed --- /dev/null +++ b/src/radiation/radiation_solver/radiation_continuum.f90 @@ -0,0 +1,388 @@ +!================================================================================================================================== +! Copyright (c) 2010 - 2019 Prof. Claus-Dieter Munz and Prof. Stefanos Fasoulas +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_Radiation_Continuum +!=================================================================================================================================== +! Module for Radiation +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE + +INTERFACE radiation_continuum + MODULE PROCEDURE radiation_continuum +END INTERFACE + +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! Private Part --------------------------------------------------------------------------------------------------------------------- +! Public Part ---------------------------------------------------------------------------------------------------------------------- +PUBLIC :: radiation_continuum +!=================================================================================================================================== + +CONTAINS + + +SUBROUTINE radiation_continuum(iElem, em_cont) +!=================================================================================================================================== +! Main routine of continuum radiation calculation +!=================================================================================================================================== +! MODULES + USE MOD_Radiation_Vars, ONLY : RadiationInput, RadiationParameter, Radiation_Emission_spec, RadiationSwitches + USE MOD_PARTICLE_Vars, ONLY : nSpecies + +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + REAL, INTENT(INOUT) :: em_cont + INTEGER, INTENT(IN) :: iElem +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + + REAL :: n_atom, n_ion + INTEGER :: jSpec, i + REAL, ALLOCATABLE :: epsilon_cont(:) + +!=================================================================================================================================== + + ALLOCATE(epsilon_cont(RadiationParameter%WaveLenDiscr)) + + n_atom = 0.0 + n_ion = 0.0 + + DO jSpec = 1, nSpecies + IF (RadiationInput(jSpec)%NuclCharge .EQ. 1) n_atom = n_atom + RadiationInput(jSpec)%NumDens + IF (RadiationInput(jSpec)%NuclCharge .EQ. 2) n_ion = n_ion + RadiationInput(jSpec)%NumDens + END DO + +! --- initialize emission coefficient + DO i=1, RadiationParameter%WaveLenDiscr + epsilon_cont(i) = Radiation_Emission_spec(i,iElem) ! TODO: or 0.0? + END DO + +! --- free-free emission + IF (RadiationSwitches%ff) THEN +! --- free-free emission due to neutrals + CALL Radiation_continuum_ff(n_atom, 1, iElem) +! --- free-free emission due to ions + CALL Radiation_continuum_ff(n_ion, 2, iElem) + ! WRITE(*,*) '*** FREE-FREE CONTINUUM RADIATION SUCCESSFULLY DONE ***' + ! WRITE(*,*) '' + END IF + +! --- bound-free emission + IF (RadiationSwitches%bf) THEN + CALL Radiation_continuum_bf(iElem) + ! WRITE(*,*) '*** BOUND-FREE CONTINUUM RADIATION SUCCESSFULLY DONE ***' + ! WRITE(*,*) '' + END IF + + +! --- calculate emission due to continuum radiation + DO i = 1, RadiationParameter%WaveLenDiscr + epsilon_cont(i) = Radiation_Emission_spec(i,iElem) - epsilon_cont(i) + END DO + +! --- determine total volumetric emission for continua + CALL Radiation_continuum_total(epsilon_cont, em_cont) + + +END SUBROUTINE radiation_continuum + + + + + + + + + +SUBROUTINE Radiation_continuum_ff(n, z, iElem) +!=================================================================================================================================== +! determines free-free (ff) continuum radiation (bremsstrahlung) +! T_elec needs to be changed with PIC interface!!! +!=================================================================================================================================== +! MODULES + USE MOD_Globals_Vars, ONLY : BoltzmannConst, PlanckConst + USE MOD_Radiation_Vars, ONLY : RadiationInput, RadiationParameter, Radiation_Emission_spec, Radiation_Absorption_spec + USE MOD_Globals_Vars, ONLY : c + +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + REAL, INTENT(IN) :: n + INTEGER, INTENT(IN) :: z, iElem +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + REAL, PARAMETER :: gaunt_ff = 1.!0.8 ! Gaunt factor for free-free radiation + REAL :: kbTe, em_brems_const, expon, em_brems ! kbTe, frequency independent factor, exponent, free-free emission coefficient at particular wavelength + REAL :: B_lambda ! Planck's function formulated for per wavelength + INTEGER :: i +!=================================================================================================================================== + + kbTe = BoltzmannConst * RadiationInput(1)%Telec + em_brems_const = 5.443e-52*(z-1)**2*RadiationInput(1)%NumDens*n/sqrt(RadiationInput(1)%Telec) + + DO i=1, RadiationParameter%WaveLenDiscr + expon = MIN(700., PlanckConst*c/(RadiationParameter%WaveLen(i)*kbTe)) + em_brems = gaunt_ff*em_brems_const/(RadiationParameter%WaveLen(i)**2/c)*EXP(-expon) + +! B_lambda = 2.*PlanckConst*(c/RadiationParameter%WaveLen(i))**3/(c**2)/(RadiationParameter%WaveLen(i)**2/c)/(EXP(expon)-1.) + B_lambda = 2.*PlanckConst*c**2/(RadiationParameter%WaveLen(i)**5)/(EXP(expon)-1.) + + Radiation_Emission_spec(i,iElem) = Radiation_Emission_spec(i,iElem) + em_brems + Radiation_Absorption_spec(i,iElem) = Radiation_Absorption_spec(i,iElem) + em_brems/B_lambda + END DO + + +END SUBROUTINE Radiation_continuum_ff + + + + + + + + + +SUBROUTINE Radiation_continuum_bf(iElem) +!=================================================================================================================================== +! determines bound-free (bf) continuum radiation due to recombination/photoionization +!=================================================================================================================================== +! MODULES + USE MOD_Globals_Vars, ONLY : BoltzmannConst, PlanckConst, ElementaryCharge, ElectronMass, BohrRadius, Pi + USE MOD_Particle_Vars, ONLY : nSpecies, Species + USE MOD_Radiation_Vars, ONLY : RadiationInput, SpeciesRadiation, RadiationParameter, & + Radiation_Emission_spec, Radiation_Absorption_spec, NumDensElectrons + USE MOD_Globals_Vars, ONLY : c + USE MOD_DSMC_Vars, ONLY : SpecDSMC + +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + INTEGER, INTENT(IN) :: iElem +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + REAL :: kbTe, nue ! kbTe, nue + REAL :: AdvanceSeriesLimits ! Advance of series limits + REAL :: NumDensIon, geIon + INTEGER :: iAtom, jAtom, iIon, iLevel, iWave ! counter for loop over all atoms, ions, Levels, wavelength increments + INTEGER :: LevelsConsidered ! number of considered energy levels + REAL :: gaunt_bf ! Gaunt factor for bound-free radiation + REAL :: low_IonizationPot ! lowering of ionization Potenzial [J] + REAL :: ActualIonizationEn ! lowered ionization energy due to photo-ionization edge shift + REAL :: kappaBFFactor, epsilonBFFactor ! Factor for the calculation of emission and absorption coefficients (constant for each atom) + REAL :: epsilonBF, kappaBF + REAL, PARAMETER :: Ryd = 13.59983 ! [eV] + REAL :: tau, s, sigmaN, sigma +!=================================================================================================================================== + + kbTe = BoltzmannConst * RadiationInput(1)%Telec + +! --- loop over all atoms + DO iAtom = 1, nSpecies + IF((SpecDSMC(iAtom)%InterID .NE. 1) .AND. (SpecDSMC(iAtom)%InterID .NE. 10)) CYCLE + +! IF (RadiationInput(iAtom)%NuclCharge .GT. 1) CYCLE !approach only for neutral atoms + iIon = iAtom +! --- determine ionized species + DO jAtom = 1, nSpecies ! TODO nAtoms instead of nSpecies + IF((SpecDSMC(jAtom)%InterID .NE. 1) .AND. (SpecDSMC(jAtom)%InterID .NE. 10)) CYCLE + IF((Species(iAtom)%MassIC .EQ. Species(jAtom)%MassIC) & + .AND. (RadiationInput(iAtom)%NuclCharge+1 .EQ. RadiationInput(jAtom)%NuclCharge) ) THEN + iIon = jAtom + END IF + END DO + +! --- INITIALIZE LEVEL INDEPENDENT VARIABLES +! --- advance of series limits (Griem 5-47 E_H -> E_Ion) + AdvanceSeriesLimits = 4. * RadiationInput(iAtom)%NuclCharge**(4./5.) * (BohrRadius**3. * NumDensElectrons)**(4./15.) & + * RadiationInput(iAtom)%IonizationEn + low_IonizationPot = 2.9E-8*SQRT(NumDensElectrons/1.E6/RadiationInput(iAtom)%Telec)*ElementaryCharge ! TODO correct indices -> To electrons + ActualIonizationEn = RadiationInput(iAtom)%IonizationEn - low_IonizationPot + ActualIonizationEn = MIN(ActualIonizationEn, RadiationInput(iAtom)%IonizationEn-AdvanceSeriesLimits) + +! --- determination of levels to be considered + DO iLevel = 1, SpeciesRadiation(iAtom)%nLevels + IF(SpeciesRadiation(iAtom)%Level(iLevel,2) .GT. ActualIonizationEn) THEN + LevelsConsidered = iLevel - 1 + EXIT + END IF + END DO + + + IF (iIon .NE. iAtom) THEN + geIon = SpeciesRadiation(iIon)%Level(1,1) ! values for ion in ground state + NumDensIon = SpeciesRadiation(iIon)%NumDensExc(1) + ! PRINT*,'bound-free continuum is calculated using ionized species: ', & + ! TRIM(RadiationInput(iAtom)%RadiationSpectraFileName) + ELSE +! --- assumed degeneracy of the ion + geIon = 1.0d0 +! --- equilibrium ground state ion number density + NumDensIon = ((Species(iAtom)%MassIC-ElectronMass) * 2. * Pi * BoltzmannConst/PlanckConst**2. * ElectronMass & + * RadiationInput(1)%Telec / Species(iAtom)%MassIC)**1.5d0 * geIon / SpeciesRadiation(iAtom)%Level(1,1) & + * EXP(-ActualIonizationEn/kbTe) * SpeciesRadiation(iAtom)%NumDensExc(1) / MAX(1.0d0, NumDensElectrons) + ! PRINT*,'bound-free continuum is approximated using equilibrium considerations! (missing data file for ionized species): ', & + ! TRIM(RadiationInput(iAtom)%RadiationSpectraFileName) + END IF + + +! --- emission coefficient formula is valid for photorecombination from the ion ground state only! + epsilonBFFactor = 1.719236e-46 * NumDensElectrons * NumDensIon * RadiationInput(iAtom)%NuclCharge**4. / geIon & + / c * ( Species(iAtom)%MassIC/((Species(iAtom)%MassIC-ElectronMass) * MAX(250., RadiationInput(iAtom)%Telec) ))**1.5 + kappaBFFactor = 2.815401e25 * RadiationInput(iAtom)%NuclCharge**4. + + DO iWave = 1, RadiationParameter%WaveLenDiscr + + nue = c / RadiationParameter%WaveLen(iWave) + + epsilonBF = 0. + kappaBF = 0. + + DO iLevel = 1, LevelsConsidered + IF(PlanckConst*nue .GE. ActualIonizationEn-SpeciesRadiation(iAtom)%Level(iLevel,2)) THEN + ! gaunt factors using L.G. D'yachkov - Simple formula for the average Gaunt factor Eq. 9 + IF((SpeciesRadiation(iAtom)%Level(iLevel,5) .LT. 0.0) .OR. (SpeciesRadiation(iAtom)%Level(iLevel,5) .GT. 1.0)) THEN + tau = kbTe/(RadiationInput(iAtom)%NuclCharge**2.*Ryd) + s = 0.5+0.5*tau**(0.5) + sigmaN = 2.*MIN(SpeciesRadiation(iAtom)%Level(iLevel,2), RadiationInput(iAtom)%IonizationEn) & + / (RadiationInput(iAtom)%NuclCharge**2.*Ryd) + sigma = SpeciesRadiation(iAtom)%Level(iLevel,2)/(RadiationInput(iAtom)%NuclCharge**2.*Ryd) + gaunt_bf = 1. + 0.347/sigma**(2./3.)*(tau+s*sigma-sigmaN/(1.-EXP(-sigmaN/tau))) & + - 0.0331/sigma**(4./3.)*(2.*tau*(tau+s*sigma)+(s*sigma)**2. & + - sigmaN*(2.*tau+2.*s*sigma-sigmaN)/(1.-EXP(-sigmaN/tau))) + SpeciesRadiation(iAtom)%Level(iLevel,5) = gaunt_bf + PRINT*, 'Gaunt-factor for bound-free radiation calculated' + END IF + kappaBF = kappaBF + SpeciesRadiation(iAtom)%Level(iLevel,5) * SpeciesRadiation(iAtom)%NumDensExc(iLevel) & + / (nue**3. * SpeciesRadiation(iAtom)%Level(iLevel,4)**5.) + epsilonBF = epsilonBF + SpeciesRadiation(iAtom)%Level(iLevel,5) * EXP(-SpeciesRadiation(iAtom)%Level(iLevel,2)/kbTe) & + * nue**2. / SpeciesRadiation(iAtom)%Level(iLevel,4)**5. * SpeciesRadiation(iAtom)%Level(iLevel,1) + END IF + END DO + + kappaBF = kappaBF * kappaBFFactor * (1.d0 - EXP(-PlanckConst*nue/kbTe)) + epsilonBF = epsilonBF * epsilonBFFactor * EXP(MIN((ActualIonizationEn-PlanckConst*nue)/kbTe, 7.d2)) + +! PRINT*, kappaBF, epsilonBF + + Radiation_Emission_spec(iWave,iElem) = Radiation_Emission_spec(iWave,iElem) + epsilonBF + Radiation_Absorption_spec(iWave,iElem) = Radiation_Absorption_spec(iWave,iElem) + kappaBF + + END DO + + ! PRINT*, 'calculated ', LevelsConsidered, 'bound-free levels of ', TRIM(RadiationInput(iAtom)%RadiationSpectraFileName) + + END DO + + +END SUBROUTINE Radiation_continuum_bf + + + + + + + + + +SUBROUTINE Radiation_continuum_total(epsilon_cont, em_cont) +!=================================================================================================================================== +! determines the total emission by numerical 2nd order integration of given epsilon with a Lagrange polynom +!=================================================================================================================================== +! MODULES + USE MOD_Radiation_Vars, ONLY : RadiationParameter + USE MOD_Globals +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + REAL, INTENT(IN) :: epsilon_cont(:) + REAL, INTENT(INOUT) :: em_cont +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + REAL :: x1, x2, x3, y1, y2, y3, f1, f2, f3, a, b, c, dr_t, dr_l, dr_l2, dr, x0, y0, left, right + INTEGER :: i + +!=================================================================================================================================== + !!!!!!!!!TODO!!!!!!!! + dr_l2=0.0; y0=0.0; y1=0.0; x0=0.0 + DO i=1, RadiationParameter%WaveLenDiscr-2 + + x1 = RadiationParameter%WaveLen(i) + x2 = RadiationParameter%WaveLen(i+1) + x3 = RadiationParameter%WaveLen(i+2) + + y1 = epsilon_cont(i) + y2 = epsilon_cont(i+1) + y3 = epsilon_cont(i+2) + + f1 = y1/(x1-x2)/(x1-x3) + f2 = y2/(x2-x1)/(x2-x3) + f3 = y3/(x3-x1)/(x3-x2) + + a = f1 + f2 + f3 + b = -(x2+x3)*f1 - (x1+x3)*f2 - (x1+x2)*f3 + c = x2*x3*f1 + x1*x3*f2 + x1*x2*f3 + + left = x1 + right = x2 + dr_l = a/3.*(right**3.-left**3.) + b/2.*(right**2.-left**2.) + c*(right-left) + dr_t = 0.5 * (y1+y2) * (x2-x1) + + IF( ( dr_l .LT. MIN(y1,y2)*(x2-x1) ) .OR. ( dr_l .GT. MAX(y1,y2)*(x2-x1) ) ) THEN + dr = dr_t + ELSE + dr = dr_l + END IF + + IF( (i .GT. 1) .AND. (dr_l2 .GT. MIN(y0,y1)*(x1-x0)) .AND. (dr_l2 .LT. MAX(y0,y1)*(x1-x0) ) ) THEN + dr = 0.5 * (dr + dr_l2) + END IF + + em_cont = em_cont + dr + + left = x2 + right = x3 + dr_l2 = a/3.*(right**3.-left**3.) + b/2.*(right**2.-left**2.) + c*(right-left) + x0 = x1 + y0 = y1 + + END DO + + i = RadiationParameter%WaveLenDiscr-1 + dr_t = 0.5 * (epsilon_cont(i)+epsilon_cont(i+1)) * (RadiationParameter%WaveLen(i+1)-RadiationParameter%WaveLen(i)) + + em_cont = em_cont + dr_t + + +END SUBROUTINE Radiation_continuum_total + + + +END MODULE MOD_Radiation_Continuum diff --git a/src/radiation/radiation_solver/radiation_excitation.f90 b/src/radiation/radiation_solver/radiation_excitation.f90 new file mode 100644 index 000000000..119c6243b --- /dev/null +++ b/src/radiation/radiation_solver/radiation_excitation.f90 @@ -0,0 +1,170 @@ +!================================================================================================================================== +! Copyright (c) 2010 - 2019 Prof. Claus-Dieter Munz and Prof. Stefanos Fasoulas +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_Radiation_Excitation +!=================================================================================================================================== +! Module for calculation of the excited state density for radiative transitions +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE + +INTERFACE radiation_excitation + MODULE PROCEDURE radiation_excitation +END INTERFACE + +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! Private Part --------------------------------------------------------------------------------------------------------------------- +! Public Part ---------------------------------------------------------------------------------------------------------------------- +PUBLIC :: radiation_excitation +!=================================================================================================================================== + +CONTAINS + + +SUBROUTINE radiation_excitation() +!=================================================================================================================================== +! Main routine of populating the excited state +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Globals_Vars, ONLY : ElementaryCharge, BoltzmannConst +USE MOD_Radiation_Vars, ONLY : RadiationInput, SpeciesRadiation, NumDensElectrons +USE MOD_PARTICLE_Vars, ONLY : nSpecies +USE MOD_DSMC_Vars, ONLY : SpecDSMC + +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + + REAL :: low_IonizationPot !lowering of ionization Potenzial [J] +! REAL :: ElectronicPartFunc !Partition function for Maxwell distribution of excited state + INTEGER :: iLevel, iLevel_considered ! loop indices + INTEGER :: nLevels_considered ! actual number of considered levels + INTEGER :: iSpec + REAL :: BoltzmannFactor ! degeneracy*EXP(-E/kB T) + REAL :: RotVibPartFunc ! combined rotational-vibrational partition function + REAL :: Gvib, Gvib_prev ! normalized vibrational energy (G=Delta EVib / hc) + INTEGER :: v ! vibrational quantum number [-] + REAL :: deltaqv +!=================================================================================================================================== + + DO iSpec = 1, nSpecies + + IF(.NOT.RadiationInput(iSpec)%DoRadiation) CYCLE + +! --- atoms (1) and atomic ions (10) + IF((SpecDSMC(iSpec)%InterID .EQ. 1) .OR. (SpecDSMC(iSpec)%InterID .EQ. 10)) THEN + IF (RadiationInput(iSpec)%Telec.LE.0.0) CYCLE + IF (SpeciesRadiation(iSpec)%nLevels.EQ.0) CYCLE + low_IonizationPot = 2.9E-8*SQRT(NumDensElectrons/1.E6/MAX(1.,RadiationInput(iSpec)%Telec))*ElementaryCharge + + nLevels_considered = SpeciesRadiation(iSpec)%nLevels + + IF (low_IonizationPot .NE. 0.0) THEN + DO iLevel_considered = 1, SpeciesRadiation(iSpec)%nLevels + IF ( SpeciesRadiation(iSpec)%Level(iLevel_considered,2) .LT. (RadiationInput(iSpec)%IonizationEn-low_IonizationPot) ) THEN + nLevels_considered = iLevel_considered + END IF + END DO + END IF + + SpeciesRadiation(iSpec)%PartFunc = 0.0 + + DO iLevel = 1, nLevels_considered !SpeciesRadiation(1)%nLevels + SpeciesRadiation(iSpec)%PartFunc = SpeciesRadiation(iSpec)%PartFunc + SpeciesRadiation(iSpec)%Level(iLevel,1) & + * EXP(-SpeciesRadiation(iSpec)%Level(iLevel,2)/(BoltzmannConst*RadiationInput(iSpec)%Telec)) + END DO + + DO iLevel = 1, nLevels_considered !SpeciesRadiation(1)%nLevels + SpeciesRadiation(iSpec)%NumDensExc(iLevel) = RadiationInput(iSpec)%NumDens*SpeciesRadiation(iSpec)%Level(iLevel,1) & + * EXP(-SpeciesRadiation(iSpec)%Level(iLevel,2)/(BoltzmannConst*RadiationInput(iSpec)%Telec))& + /SpeciesRadiation(iSpec)%PartFunc + END DO + +! --- diatomic molecules (2) and diatomic molecular ions (20) + ELSEIF((SpecDSMC(iSpec)%InterID .EQ. 2) .OR. (SpecDSMC(iSpec)%InterID .EQ. 20)) THEN + +!! --- Initialization + SpeciesRadiation(iSpec)%PartFunc = 0.0 + IF ((RadiationInput(iSpec)%Telec.LE.0.0).OR.(RadiationInput(iSpec)%Tvib.LE.0.0))CYCLE !!!!!!!TODO!!! + DO iLevel = 1, SpeciesRadiation(iSpec)%nLevels +! --- Initialization + Gvib_prev = 0.0 + v = 0 + RotVibPartFunc = 0.0 + +! --- calculation of Boltzmann Factor (ge*EXP(-E/kBT)) + BoltzmannFactor = SpeciesRadiation(iSpec)%EnergyLevelProperties(iLevel,1) & + * EXP(MIN(7.d2, -SpeciesRadiation(iSpec)%EnergyLevelProperties(iLevel,2) / (BoltzmannConst*RadiationInput(iSpec)%Telec))) + + DO !WHILE (.TRUE.) +! --- vibrational energy of quantum number v, powers of the vibrational quantum number + .5 +! --- G = omega_w(v+1/2) - omega_w x_e(v+1/2)**2 + omega_w y_e(v+1/2)**3 + omega_w z_e(v+1/2)**4 + ... + Gvib = SpeciesRadiation(iSpec)%EnergyLevelProperties(iLevel,4) * (REAL(v)+0.5) & + - SpeciesRadiation(iSpec)%EnergyLevelProperties(iLevel,5) * (REAL(v)+0.5)**2 & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(iLevel,6) * (REAL(v)+0.5)**3 & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(iLevel,7) * (REAL(v)+0.5)**4 + +! --- contribution of vibrational quantum number v to the partition function + deltaqv = EXP(-Gvib/(BoltzmannConst*RadiationInput(iSpec)%Tvib)) + +! --- cutoff criteria + IF(Gvib .GT. SpeciesRadiation(iSpec)%EnergyLevelProperties(iLevel,3)) THEN + EXIT !Vibrational energy exceeds dissociation energy + ELSEIF(Gvib .LT. Gvib_prev) THEN + EXIT !Vibrational energy reached fictitious peak? + END IF + +! --- contribution of rotational excitation + IF((SpeciesRadiation(iSpec)%EnergyLevelProperties(iLevel,8) & + - SpeciesRadiation(iSpec)%EnergyLevelProperties(iLevel,9)*(REAL(v)+0.5) ) .GT. 0.0) THEN + +! --- Analytic expression with cutoff at dissociation energy + RotVibPartFunc = RotVibPartFunc + RadiationInput(iSpec)%Trot * deltaqv & + / ( 1.0 / BoltzmannConst * ( SpeciesRadiation(iSpec)%EnergyLevelProperties(iLevel,8) & + - SpeciesRadiation(iSpec)%EnergyLevelProperties(iLevel,9)*(REAL(v)+0.5) ) ) & ! + gamma_e*(REAL(v)+0.5)**2 + * ( 1.d0 - exp( ( Gvib - SpeciesRadiation(iSpec)%EnergyLevelProperties(iLevel,3) ) & + / BoltzmannConst / RadiationInput(iSpec)%Trot) ) + + END IF + + Gvib_prev = Gvib + v=v+1 + + END DO + + SpeciesRadiation(iSpec)%PartFunc = SpeciesRadiation(iSpec)%PartFunc + BoltzmannFactor * RotVibPartFunc + + END DO + + ELSE + + CYCLE + + END IF + + END DO + +END SUBROUTINE radiation_excitation + +END MODULE MOD_Radiation_Excitation diff --git a/src/radiation/radiation_solver/radiation_init.f90 b/src/radiation/radiation_solver/radiation_init.f90 new file mode 100644 index 000000000..27877c876 --- /dev/null +++ b/src/radiation/radiation_solver/radiation_init.f90 @@ -0,0 +1,544 @@ +!================================================================================================================================== +! Copyright (c) 2010 - 2019 Prof. Claus-Dieter Munz and Prof. Stefanos Fasoulas +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_Radiation_Init +!=================================================================================================================================== +! Initialization of DSMC +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE + +INTERFACE InitRadiation + MODULE PROCEDURE InitRadiation +END INTERFACE + +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! Private Part --------------------------------------------------------------------------------------------------------------------- +! Public Part ---------------------------------------------------------------------------------------------------------------------- +PUBLIC :: InitRadiation, FinalizeRadiation, DefineParametersRadiation +!=================================================================================================================================== + +CONTAINS + + + + +SUBROUTINE DefineParametersRadiation() +!================================================================================================================================== +! Define parameters for Radiation +!================================================================================================================================== +! MODULES +USE MOD_ReadInTools ,ONLY: prms,addStrListEntry +IMPLICIT NONE +!================================================================================================================================== +CALL prms%SetSection("Radiation") + +CALL prms%CreateRealOption( 'Part-Species[$]-RadiationTtrans', 'Translational temperature, K', '0.0', numberedmulti=.TRUE.) +CALL prms%CreateRealOption( 'Part-Species[$]-RadiationTelec', 'Electronic excitation temperature, K', '0.0', & + numberedmulti=.TRUE.) +CALL prms%CreateRealOption( 'Part-Species[$]-RadiationNumDens', 'Number density, 1/cm3', '0.0', numberedmulti=.TRUE.) +CALL prms%CreateRealOption( 'Part-Species[$]-RadiationTvib', 'Vibrational temperature, K', '0.0', numberedmulti=.TRUE.) +CALL prms%CreateRealOption( 'Part-Species[$]-RadiationTrot', 'Rotational temperature, K', '0.0', numberedmulti=.TRUE.) +CALL prms%CreateRealOption( 'Part-Species[$]-RadiationIonizationEn', 'Ionization Energy, 1/cm', '0.0', numberedmulti=.TRUE.) +CALL prms%CreateRealOption( 'Part-Species[$]-RadiationRadius_A', 'Species radius, A', '0.0', numberedmulti=.TRUE.) +CALL prms%CreateRealOption( 'Part-Species[$]-Starkex', 'Exponent for the determination of Stark broadening', & + '0.0', numberedmulti=.TRUE.) +CALL prms%CreateIntOption( 'Part-Species[$]-NuclCharge', 'Nuclear charge:\n'//& + '1: neutral atom\n'//& + '2: singly ionized atom', '1', numberedmulti=.TRUE.) +CALL prms%CreateLogicalOption('Part-Species[$]-DoRadiation', 'Considering species for radiative emission', '.TRUE.', & + numberedmulti=.TRUE.) +CALL prms%CreateRealOption( 'Radiation-MinWaveLen', 'Lower wavelength limit for radiation calculation', '100.0') +CALL prms%CreateRealOption( 'Radiation-MaxWaveLen', 'Upper wavelength limit for radiation calculation','1000.0') +CALL prms%CreateIntOption( 'Radiation-WaveLenDiscr', 'Number of discretization points', '10000') +CALL prms%CreateIntOption( 'Radiation-WaveLenReductionFactor', 'Number of discretization points', '1') +CALL prms%CreateIntOption( 'Radiation-WaveLenReductionFactorOutput', 'Number of discretization points', '1') +CALL prms%CreateIntOption( 'Radiation-RadType', 'Select radiation type:\n'//& + '1: particle radiation\n'//& + '2: black body radiation\n'//& + '3: radiation solver only', '3') +CALL prms%CreateLogicalOption('Radiation-ff', 'Enable free-free radiation', '.FALSE.') +CALL prms%CreateLogicalOption('Radiation-bf', 'Enable bound-free radiation (only atomic)', '.FALSE.') +CALL prms%CreateLogicalOption('Radiation-bb-atoms', 'Enable atomic bound-bound radiation', '.FALSE.') +CALL prms%CreateLogicalOption('Radiation-bb-molecules', 'Enable molecular bound-bound radiation', '.FALSE.') +CALL prms%CreateLogicalOption('Radiation-MacroRadInput', 'Reading in flow field data as radiation input', '.FALSE.') +CALL prms%CreateLogicalOption('Radiation-MacroInput-SortCellsY', 'Sorts Cells in y-direction', '.FALSE.') +CALL prms%CreateLogicalOption('Radiation-UseElectronicExcitation', 'Use el. excitation to populate upper state densitites', '.TRUE.') +CALL prms%CreateRealOption( 'Radiation-NumDensElectrons', 'Electron number density, 1/cm3', '0.0') +CALL prms%CreateRealOption( 'Radiation-TElectrons', 'Electron temperature, K', '0.0') +CALL prms%CreateStringOption( 'Radiation-Species[$]-SpectraFileName', 'File name of data file', 'none', numberedmulti=.TRUE.) +CALL prms%CreateStringOption( 'Radiation-MacroInput-Filename', & + 'TO-DO') +END SUBROUTINE DefineParametersRadiation + + + + +SUBROUTINE InitRadiation() +!=================================================================================================================================== +! Init of DSMC Vars +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Globals_Vars, ONLY : PlanckConst, c +USE MOD_Mesh_Vars, ONLY : nGlobalElems +USE MOD_Particle_Mesh_Vars, ONLY : nComputeNodeElems +USE MOD_ReadInTools +USE MOD_PARTICLE_Vars, ONLY : nSpecies +USE MOD_Radiation_Vars +USE MOD_DSMC_Vars, ONLY : SpecDSMC +USE MOD_Radiation_ReadIn, ONLY : Radiation_readin_atoms, Radiation_readin_molecules +USE MOD_Mesh_Tools, ONLY : GetGlobalElemID +#if USE_MPI +!USE MOD_MPI_Shared_Vars +USE MOD_MPI_Shared +USE MOD_MPI_Shared_Vars +#else +USE MOD_Mesh_Vars, ONLY : nElems +#endif +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + CHARACTER(32) :: hilf + INTEGER :: iSpec, iWaveLen, firstElem, lastElem, iElem +!=================================================================================================================================== +SWRITE(UNIT_stdOut,'(A)') ' INIT RADIATION SOLVER...' + +RadiationSwitches%RadType = GETINT('Radiation-RadType', '3') +ALLOCATE(RadiationInput(nSpecies)) +ALLOCATE(SpeciesRadiation(nSpecies)) +SpeciesRadiation(:)%nLevels = 0 +SpeciesRadiation(:)%nLines = 0 + +IF (RadiationSwitches%RadType.NE.2) THEN + DO iSpec = 1, nSpecies + IF(SpecDSMC(iSpec)%InterID.EQ.4) CYCLE + WRITE(UNIT=hilf,FMT='(I0)') iSpec + RadiationInput(iSpec)%Ttrans(4) = GETREAL('Part-Species'//TRIM(hilf)//'-RadiationTtrans') + RadiationInput(iSpec)%Telec = GETREAL('Part-Species'//TRIM(hilf)//'-RadiationTelec') + RadiationInput(iSpec)%NumDens = GETREAL('Part-Species'//TRIM(hilf)//'-RadiationNumDens') + IF((SpecDSMC(iSpec)%InterID.EQ.2) .OR. (SpecDSMC(iSpec)%InterID.EQ.20)) THEN + RadiationInput(iSpec)%Tvib = GETREAL('Part-Species'//TRIM(hilf)//'-RadiationTvib') + RadiationInput(iSpec)%Trot = GETREAL('Part-Species'//TRIM(hilf)//'-RadiationTrot') + END IF + RadiationInput(iSpec)%IonizationEn = GETREAL('Part-Species'//TRIM(hilf)//'-RadiationIonizationEn') + RadiationInput(iSpec)%IonizationEn = RadiationInput(iSpec)%IonizationEn *PlanckConst*c*100. + + RadiationInput(iSpec)%DoRadiation = GETLOGICAL('Part-Species'//TRIM(hilf)//'-DoRadiation') + + IF((SpecDSMC(iSpec)%InterID .EQ. 1) .OR. (SpecDSMC(iSpec)%InterID .EQ. 10)) THEN !Only for atoms (1) and atomic ions (10) + CALL Radiation_readin_atoms(iSpec) + RadiationInput(iSpec)%Radius = GETREAL('Part-Species'//TRIM(hilf)//'-RadiationRadius_A') + RadiationInput(iSpec)%Radius = RadiationInput(iSpec)%Radius *1.0E-10 + RadiationInput(iSpec)%Starkex = GETREAL('Part-Species'//TRIM(hilf)//'-Starkex') + RadiationInput(iSpec)%NuclCharge = GETINT('Part-Species'//TRIM(hilf)//'-NuclCharge') + END IF + + IF((SpecDSMC(iSpec)%InterID .EQ. 2) .OR. (SpecDSMC(iSpec)%InterID .EQ. 20)) THEN !Only for molecules (2) and molecular ions (20) + CALL Radiation_readin_molecules(iSpec) + END IF + END DO +END IF + +RadiationParameter%MinWaveLen = GETREAL('Radiation-MinWaveLen') +RadiationParameter%MinWaveLen = RadiationParameter%MinWaveLen*1.E-9 +RadiationParameter%MaxWaveLen = GETREAL('Radiation-MaxWaveLen') +RadiationParameter%MaxWaveLen = RadiationParameter%MaxWaveLen*1.E-9 +RadiationParameter%WaveLenDiscr = GETINT('Radiation-WaveLenDiscr') +RadiationParameter%WaveLenReductionFactor = GETINT('Radiation-WaveLenReductionFactor') +RadiationParameter%WaveLenReductionFactorOutput = GETINT('Radiation-WaveLenReductionFactorOutput') +IF((RadiationSwitches%RadType.EQ.3) .AND. (nGlobalElems.EQ.1)) RadiationParameter%WaveLenReductionFactor = 1 +IF(RadiationSwitches%RadType.EQ.2) RadiationParameter%WaveLenReductionFactor = 1 +IF (RadiationParameter%WaveLenReductionFactor.NE.1) THEN + RadiationParameter%WaveLenDiscrCoarse = NINT(REAL(RadiationParameter%WaveLenDiscr)/ REAL(RadiationParameter%WaveLenReductionFactor)) + RadiationParameter%WaveLenReductionFactor = INT(RadiationParameter%WaveLenDiscr/RadiationParameter%WaveLenDiscrCoarse) + SWRITE(UNIT_stdOut,'(A)') 'Corrected WaveLenReductionFactor is ', RadiationParameter%WaveLenReductionFactor + ALLOCATE(RadiationParameter%WaveLenCoarse(RadiationParameter%WaveLenDiscrCoarse)) + RadiationParameter%WaveLenCoarse = 0.0 +ELSE + RadiationParameter%WaveLenDiscrCoarse = RadiationParameter%WaveLenDiscr +END IF +IF (RadiationParameter%WaveLenReductionFactorOutput.GT.1) THEN + RadiationParameter%WaveLenDiscrOutput = NINT(REAL(RadiationParameter%WaveLenDiscr)/ REAL(RadiationParameter%WaveLenReductionFactorOutput)) + RadiationParameter%WaveLenReductionFactorOutput = INT(RadiationParameter%WaveLenDiscr/RadiationParameter%WaveLenDiscrOutput) + SWRITE(UNIT_stdOut,'(A)') 'Corrected WaveLenReductionFactorOutput is ', RadiationParameter%WaveLenReductionFactorOutput +ELSE + RadiationParameter%WaveLenDiscrOutput = RadiationParameter%WaveLenDiscr +END IF +IF(RadiationParameter%MinWaveLen.GE.RadiationParameter%MaxWaveLen) THEN + CALL abort(& + __STAMP__& + ,' ERROR: Radiation - maximum wavelength is smaller than minimum wavelength') +END IF +IF(RadiationParameter%WaveLenDiscr.LT.100) THEN + CALL abort(& + __STAMP__& + ,' ERROR: Radiation - number of wavelength discretization points is to small') +END IF +RadiationParameter%WaveLenIncr = (RadiationParameter%MaxWaveLen - RadiationParameter%MinWaveLen) & + / (RadiationParameter%WaveLenDiscr-1) + +ALLOCATE(RadiationParameter%WaveLen(RadiationParameter%WaveLenDiscr)) +RadiationParameter%WaveLen = 0.0 + +DO iWaveLen = 1, RadiationParameter%WaveLenDiscr + RadiationParameter%WaveLen(iWaveLen) = RadiationParameter%MinWaveLen + (iWaveLen-1) * RadiationParameter%WaveLenIncr +END DO +IF (RadiationParameter%WaveLenReductionFactor.NE.1) THEN + RadiationParameter%WaveLenIncrCoarse = (RadiationParameter%MaxWaveLen - RadiationParameter%MinWaveLen) & + / (RadiationParameter%WaveLenDiscr*RadiationParameter%WaveLenReductionFactor-1) + DO iWaveLen = 1, NINT(RadiationParameter%WaveLenIncrCoarse) + RadiationParameter%WaveLenCoarse(iWaveLen) = RadiationParameter%MinWaveLen + (iWaveLen-1) * RadiationParameter%WaveLenIncrCoarse + END DO +END IF + +RadiationSwitches%ff = GETLOGICAL('Radiation-ff') +RadiationSwitches%bf = GETLOGICAL('Radiation-bf') +RadiationSwitches%bb_at = GETLOGICAL('Radiation-bb-atoms') +RadiationSwitches%bb_mol = GETLOGICAL('Radiation-bb-molecules') +RadiationSwitches%MacroRadInput = GETLOGICAL('Radiation-MacroRadInput') +RadiationSwitches%SortCellsY = GETLOGICAL('Radiation-MacroInput-SortCellsY') +RadiationSwitches%UseElectronicExcitation = GETLOGICAL('Radiation-UseElectronicExcitation') + +IF (RadiationSwitches%MacroRadInput) CALL MacroscopicRadiationInput() + +NumDensElectrons = GETREAL('Radiation-NumDensElectrons') +TElectrons = GETREAL('Radiation-TElectrons') + +#if USE_MPI + ! allocate shared array for Radiation_Emission/Absorption_Spec +CALL Allocate_Shared((/RadiationParameter%WaveLenDiscrCoarse,nComputeNodeElems/), Radiation_Emission_Spec_Shared_Win,Radiation_Emission_Spec_Shared) +CALL MPI_WIN_LOCK_ALL(0,Radiation_Emission_Spec_Shared_Win,IERROR) +CALL Allocate_Shared((/INT(RadiationParameter%WaveLenDiscrCoarse,IK)*INT(nGlobalElems,IK)/),Radiation_Absorption_Spec_Shared_Win,Radiation_Absorption_Spec_Shared) +CALL MPI_WIN_LOCK_ALL(0,Radiation_Absorption_Spec_Shared_Win,IERROR) +CALL Allocate_Shared((/INT(RadiationParameter%WaveLenDiscrCoarse,IK)*INT(nGlobalElems,IK)*INT(nSpecies,IK)/),Radiation_Absorption_SpecPercent_Shared_Win,Radiation_Absorption_SpecPercent_Shared) +CALL MPI_WIN_LOCK_ALL(0,Radiation_Absorption_SpecPercent_Shared_Win,IERROR) +CALL Allocate_Shared((/nSpecies,nComputeNodeElems,2/), Radiation_ElemEnergy_Species_Shared_Win,Radiation_ElemEnergy_Species_Shared) +CALL MPI_WIN_LOCK_ALL(0,Radiation_ElemEnergy_Species_Shared_Win,IERROR) + +Radiation_Emission_spec => Radiation_Emission_spec_Shared +Radiation_Absorption_Spec(1:RadiationParameter%WaveLenDiscrCoarse ,1:nGlobalElems) => Radiation_Absorption_Spec_Shared +Radiation_Absorption_SpecPercent(1:RadiationParameter%WaveLenDiscrCoarse ,1:nSpecies, 1:nGlobalElems) => Radiation_Absorption_SpecPercent_Shared +Radiation_ElemEnergy_Species => Radiation_ElemEnergy_Species_Shared +#else +! allocate local array for ElemInfo +ALLOCATE(Radiation_Emission_spec(RadiationParameter%WaveLenDiscrCoarse,nElems)) +ALLOCATE(Radiation_Absorption_Spec(RadiationParameter%WaveLenDiscrCoarse,nElems)) +ALLOCATE(Radiation_Absorption_SpecPercent(RadiationParameter%WaveLenDiscrCoarse,nSpecies,nElems)) +ALLOCATE(Radiation_ElemEnergy_Species(nSpecies,nElems,2)) +#endif /*USE_MPI*/ + +ALLOCATE(Radiation_Absorption_SpeciesWave(RadiationParameter%WaveLenDiscrCoarse,nSpecies)) + +#if USE_MPI + firstElem = INT(REAL( myComputeNodeRank *nComputeNodeElems)/REAL(nComputeNodeProcessors))+1 + lastElem = INT(REAL((myComputeNodeRank+1)*nComputeNodeElems)/REAL(nComputeNodeProcessors)) +#else + firstElem = 1 + lastElem = nElems +#endif + +DO iElem = firstElem, lastElem + Radiation_Emission_spec(:,iElem) = 0.0 + Radiation_Absorption_Spec(:,GetGlobalElemID(iElem)) = 0.0 + Radiation_Absorption_SpecPercent(:,:,GetGlobalElemID(iElem)) = 0 + Radiation_ElemEnergy_Species(:,iElem,:) =0.0 +END DO +#if USE_MPI + CALL BARRIER_AND_SYNC(Radiation_Emission_Spec_Shared_Win ,MPI_COMM_SHARED) + CALL BARRIER_AND_SYNC(Radiation_ElemEnergy_Species_Shared_Win ,MPI_COMM_SHARED) + CALL BARRIER_AND_SYNC(Radiation_Absorption_Spec_Shared_Win ,MPI_COMM_SHARED) + CALL BARRIER_AND_SYNC(Radiation_Absorption_SpecPercent_Shared_Win ,MPI_COMM_SHARED) + IF(nLeaderGroupProcs.GT.1)THEN + IF(myComputeNodeRank.EQ.0)THEN + CALL MPI_ALLGATHERV( MPI_IN_PLACE & + , 0 & + , MPI_DATATYPE_NULL & + , Radiation_Absorption_Spec & + , RadiationParameter%WaveLenDiscrCoarse *recvcountElem & + , RadiationParameter%WaveLenDiscrCoarse *displsElem & + , MPI_DOUBLE_PRECISION & + , MPI_COMM_LEADERS_SHARED & + , IERROR) + CALL MPI_ALLGATHERV( MPI_IN_PLACE & + , 0 & + , MPI_DATATYPE_NULL & + , Radiation_Absorption_SpecPercent & + , RadiationParameter%WaveLenDiscrCoarse*nSpecies *recvcountElem & + , RadiationParameter%WaveLenDiscrCoarse*nSpecies *displsElem & + , MPI_INTEGER2 & + , MPI_COMM_LEADERS_SHARED & + , IERROR) + END IF + END IF + CALL BARRIER_AND_SYNC(Radiation_Absorption_Spec_Shared_Win ,MPI_COMM_SHARED) + CALL BARRIER_AND_SYNC(Radiation_Absorption_SpecPercent_Shared_Win ,MPI_COMM_SHARED) +#endif + + + +SWRITE(UNIT_stdOut,'(A)') ' INIT RADIATION SOLVER DONE!' + +END SUBROUTINE InitRadiation + + +SUBROUTINE MacroscopicRadiationInput() +!=================================================================================================================================== +!> +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_PreProc +USE MOD_io_hdf5 +USE MOD_HDF5_Input ,ONLY: OpenDataFile,CloseDataFile,DatasetExists,ReadArray,GetDataProps +USE MOD_Mesh_Vars ,ONLY: offsetElem, nElems +USE MOD_Particle_Vars ,ONLY: nSpecies +USE MOD_DSMC_Vars ,ONLY: SpecDSMC +USE MOD_Radiation_Vars ,ONLY: RadiationSwitches, MacroRadInputParameters +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +USE MOD_ReadInTools +USE MOD_Particle_Mesh_Vars ,ONLY: nComputeNodeElems +#if USE_MPI +USE MOD_Radiation_Vars ,ONLY: MacroRadInputParameters_Shared,MacroRadInputParameters_Shared_Win +!USE MOD_MPI_Shared_Vars +USE MOD_MPI_Shared +USE MOD_MPI_Shared_Vars +#endif +USE MOD_Particle_Mesh_Vars ,ONLY: ElemMidPoint_Shared +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: nVar_HDF5, N_HDF5, nElems_HDF5, iVar, iSpec, iElem, CNElemID, IndexElectronTemp, iSpecElectrons +REAL, ALLOCATABLE :: ElemData_HDF5(:,:) +CHARACTER(LEN=300) :: MacroRadiationInputFile +INTEGER, ALLOCATABLE :: SortElemInd(:) +REAL, ALLOCATABLE :: SortElemYPos(:) +!=================================================================================================================================== + +MacroRadiationInputFile = GETSTR('Radiation-MacroInput-Filename') +CALL OpenDataFile(MacroRadiationInputFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) + +CALL GetDataProps('ElemData',nVar_HDF5,N_HDF5,nElems_HDF5) + +#if USE_MPI +! allocate shared array for Radiation_Emission/Absorption_Spec +CALL Allocate_Shared((/nComputeNodeElems,nSpecies,5/), MacroRadInputParameters_Shared_Win,MacroRadInputParameters_Shared) +CALL MPI_WIN_LOCK_ALL(0,MacroRadInputParameters_Shared_Win,IERROR) + +MacroRadInputParameters => MacroRadInputParameters_Shared +#else +! allocate local array for ElemInfo +ALLOCATE(MacroRadInputParameters(1:nElems,1:nSpecies,1:5)) +#endif /*USE_MPI*/ + +ALLOCATE(ElemData_HDF5(1:nVar_HDF5,1:nElems)) +! Associate construct for integer KIND=8 possibility +ASSOCIATE (& + nVar_HDF5 => INT(nVar_HDF5,IK) ,& + offsetElem => INT(offsetElem,IK),& + nElems => INT(nElems,IK) ) + CALL ReadArray('ElemData',2,(/nVar_HDF5,nElems/),offsetElem,2,RealArray=ElemData_HDF5(:,:)) +END ASSOCIATE + + +IF(RadiationSwitches%SortCellsY) THEN !Sort cells if manually created input is used + IF(nProcessors.GT.1) THEN + CALL abort(& + __STAMP__& + ,' ERROR: Radiation - Sort cells in y-direction only possible on one processor!') + END IF + ALLOCATE(SortElemInd(nElems), SortElemYPos(nElems)) + DO iElem = 1, nElems + SortElemInd(iElem) = iElem + END DO + SortElemYPos(:) = -ElemMidPoint_Shared(2,:) + CALL BubbleSortID(SortElemYPos, SortElemInd, nElems) + + iVar = 1 + DO iSpec = 1, nSpecies + DO iElem = 1, nElems + CNElemID = GetCNElemID(iElem+offsetElem) + MacroRadInputParameters(SortElemInd(CNElemID),iSpec,1) = MAX(0.,ElemData_HDF5(iVar+ 6,iElem)) !density + MacroRadInputParameters(SortElemInd(CNElemID),iSpec,2) = MAX(0.,ElemData_HDF5(iVar+ 7,iElem)) !T_vib + MacroRadInputParameters(SortElemInd(CNElemID),iSpec,3) = MAX(0.,ElemData_HDF5(iVar+ 8,iElem)) !T_rot + MacroRadInputParameters(SortElemInd(CNElemID),iSpec,4) = MAX(0.,ElemData_HDF5(iVar+ 9,iElem)) !T_elec + MacroRadInputParameters(SortElemInd(CNElemID),iSpec,5) = MAX(0.,ElemData_HDF5(iVar+11,iElem)) !T_mean + END DO + iVar = iVar + DSMC_NVARS + END DO +ELSE + iVar = 1 + DO iSpec = 1, nSpecies + DO iElem = 1, nElems + CNElemID = GetCNElemID(iElem+offsetElem) + MacroRadInputParameters(CNElemID,iSpec,1) = MAX(0.,ElemData_HDF5(iVar+ 6,iElem)) !density + MacroRadInputParameters(CNElemID,iSpec,2) = MAX(0.,ElemData_HDF5(iVar+ 7,iElem)) !T_vib + MacroRadInputParameters(CNElemID,iSpec,3) = MAX(0.,ElemData_HDF5(iVar+ 8,iElem)) !T_rot + MacroRadInputParameters(CNElemID,iSpec,4) = MAX(0.,ElemData_HDF5(iVar+ 9,iElem)) !T_elec + !IF((iSpec.EQ.12) .OR. (iSpec.EQ.13)) MacroRadInputParameters(CNElemID,iSpec,4)=MacroRadInputParameters(CNElemID,iSpec,4)*1.1 !Fe Fe+ +-10percent + MacroRadInputParameters(CNElemID,iSpec,5) = MAX(0.,ElemData_HDF5(iVar+11,iElem)) !T_mean + END DO + iVar = iVar + DSMC_NVARS + END DO + + IF(.NOT.RadiationSwitches%UseElectronicExcitation) THEN + iSpecElectrons = 0 + DO iSpec = 1, nSpecies + IF (SpecDSMC(iSpec)%InterID .EQ. 4) iSpecElectrons = iSpec + END DO + IF (iSpecElectrons .EQ. 0) THEN + PRINT*, "unknown species number for electrons while reading flow field data" + STOP + END IF + IndexElectronTemp = (iSpecElectrons-1)*DSMC_NVARS+1 + 11 !132 for 11th Species + DO iElem = 1, nElems + DO iSpec = 1, nSpecies + CNElemID = GetCNElemID(iElem+offsetElem) + IF((SpecDSMC(iSpec)%InterID .EQ. 1) .OR. (SpecDSMC(iSpec)%InterID .EQ. 10) .OR. & + (SpecDSMC(iSpec)%InterID .EQ. 2) .OR. (SpecDSMC(iSpec)%InterID .EQ. 20)) THEN + MacroRadInputParameters(CNElemID,iSpec,4) = MAX(0.,ElemData_HDF5(IndexElectronTemp,iElem)) + ELSE IF(SpecDSMC(iSpec)%InterID .EQ. 4) THEN + CYCLE + ELSE + PRINT*, "excitation temperature cannot be matched, unknown InterID for species", iSpec + END IF + END DO + END DO + END IF +END IF + +#if USE_MPI +CALL BARRIER_AND_SYNC(MacroRadInputParameters_Shared_Win ,MPI_COMM_SHARED) +#endif + +DEALLOCATE(ElemData_HDF5) + +END SUBROUTINE MacroscopicRadiationInput + + +SUBROUTINE BubbleSortID(a,id,len) +!=================================================================================================================================== +! bubble sort, taken from rosetta-wiki and modified for own use +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER,INTENT(IN) :: len +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +REAL,INTENT(INOUT) :: a(len) +INTEGER,INTENT(INOUT),OPTIONAL :: id(len) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: temp +INTEGER :: iloop,jloop, temp2 +LOGICAL :: swapped = .TRUE. +!=================================================================================================================================== + +IF(PRESENT(id))THEN + DO jloop=len-1,1,-1 + swapped = .FALSE. + DO iloop=1,jloop + IF (a(iloop).GT.a(iloop+1))THEN + ! switch entries + temp=a(iloop) + a(iloop) = a(iloop+1) + a(iloop+1) = temp + ! switch ids + temp2=id(iloop) + id(iloop) = id(iloop+1) + id(iloop+1) = temp2 + swapped = .TRUE. + END IF + END DO ! iloop + IF (.NOT. swapped) EXIT + END DO ! jloop +ELSE + DO jloop=len-1,1,-1 + swapped = .FALSE. + DO iloop=1,jloop + IF (a(iloop).GT.a(iloop+1))THEN + ! switch entries + temp=a(iloop) + a(iloop) = a(iloop+1) + a(iloop+1) = temp + swapped = .TRUE. + END IF + END DO ! iloop + IF (.NOT. swapped) EXIT + END DO ! jloop +END IF +END SUBROUTINE BubbleSortID + + +SUBROUTINE FinalizeRadiation() +!=================================================================================================================================== +!> Deallocating radiation variables +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Radiation_Vars +#if USE_MPI +!USE MOD_MPI_Shared_Vars +USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_SHARED +USE MOD_MPI_Shared +#endif +!----------------------------------------------------------------------------------------------------------------------------------- +IMPLICIT NONE +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +!=================================================================================================================================== + +SDEALLOCATE(RadiationInput) +SDEALLOCATE(SpeciesRadiation) +SDEALLOCATE(RadiationParameter%WaveLen) + +#if USE_MPI +! First, free every shared memory window. This requires MPI_BARRIER as per MPI3.1 specification +CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) +CALL UNLOCK_AND_FREE(Radiation_Emission_Spec_Shared_Win) +CALL UNLOCK_AND_FREE(Radiation_Absorption_Spec_Shared_Win) +CALL UNLOCK_AND_FREE(Radiation_ElemEnergy_Species_Shared_Win) +CALL UNLOCK_AND_FREE(Radiation_Absorption_SpecPercent_Shared_Win) +IF(RadiationSwitches%MacroRadInput) CALL UNLOCK_AND_FREE(MacroRadInputParameters_Shared_Win) +CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) +#endif /*USE_MPI*/ +ADEALLOCATE(MacroRadInputParameters_Shared) +ADEALLOCATE(Radiation_Emission_Spec) +ADEALLOCATE(Radiation_Absorption_Spec) +ADEALLOCATE(Radiation_ElemEnergy_Species) +ADEALLOCATE(Radiation_Absorption_SpecPercent) + +END SUBROUTINE FinalizeRadiation + +END MODULE MOD_Radiation_Init diff --git a/src/radiation/radiation_solver/radiation_instrbroadening.f90 b/src/radiation/radiation_solver/radiation_instrbroadening.f90 new file mode 100644 index 000000000..cfd9e8813 --- /dev/null +++ b/src/radiation/radiation_solver/radiation_instrbroadening.f90 @@ -0,0 +1,152 @@ +!================================================================================================================================== +! Copyright (c) 2010 - 2019 Prof. Claus-Dieter Munz and Prof. Stefanos Fasoulas +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_Radiation_InstrBroadening +!=================================================================================================================================== +! Module for Radiation +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE + +INTERFACE radiation_instrbroadening + MODULE PROCEDURE radiation_instrbroadening +END INTERFACE + +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! Private Part --------------------------------------------------------------------------------------------------------------------- +! Public Part ---------------------------------------------------------------------------------------------------------------------- +PUBLIC :: radiation_instrbroadening +!=================================================================================================================================== + +CONTAINS + + +SUBROUTINE radiation_instrbroadening(iElem) +!=================================================================================================================================== +! Accounting for trapezoidal slit-function (instrumental broadening) +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Radiation_Vars, ONLY : RadiationParameter, Radiation_Emission_spec +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + INTEGER, INTENT(IN) :: iElem +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + + REAL, PARAMETER :: basewidth = 3.42E-10*5. + REAL, PARAMETER :: topwidth = 1.79E-10*5. + REAL :: basewidth_half, topwidth_half, slope + REAL :: wavelength_min_base, wavelength_max_base, wavelength_min_top, wavelength_max_top + INTEGER :: io_error, w + INTEGER :: iWave, iWave_min, i + REAL, ALLOCATABLE :: Radiation_Emission_spec_conv(:) + REAL :: fractionl, fractionr, delta_base, delta_top + +!=================================================================================================================================== + + ALLOCATE(Radiation_Emission_spec_conv(RadiationParameter%WaveLenDiscr)) + + iWave_min = 1!0 + + basewidth_half = 0.5 * basewidth + topwidth_half = 0.5 * topwidth + slope = 1. / (basewidth_half-topwidth_half) + + DO iWave=1, RadiationParameter%WaveLenDiscr + wavelength_min_base = RadiationParameter%WaveLen(iWave) - basewidth_half + wavelength_max_base = RadiationParameter%WaveLen(iWave) + basewidth_half + wavelength_min_top = RadiationParameter%WaveLen(iWave) - topwidth_half + wavelength_max_top = RadiationParameter%WaveLen(iWave) + topwidth_half + +! --- start index determination + DO WHILE(RadiationParameter%WaveLen(iWave_min+1) .LT. wavelength_min_base) + iWave_min = iWave_min + 1 + END DO + +! --- slit function + DO i = iWave_min, RadiationParameter%WaveLenDiscr-1 + IF(RadiationParameter%WaveLen(i) .LT. wavelength_min_base) THEN + fractionl = 0. + IF(RadiationParameter%WaveLen(i+1) .GT. wavelength_min_top) THEN + STOP 'slit function: step width is too big!' + END IF + fractionr = slope * (RadiationParameter%WaveLen(i+1) - RadiationParameter%WaveLen(iWave) + basewidth_half) + delta_base = RadiationParameter%WaveLen(i+1) - wavelength_min_base + delta_top = 0. + ELSEIF(RadiationParameter%WaveLen(i+1) .LT. wavelength_min_top) THEN + fractionl = slope * (RadiationParameter%WaveLen(i ) - RadiationParameter%WaveLen(iWave) + basewidth_half) + fractionr = slope * (RadiationParameter%WaveLen(i+1) - RadiationParameter%WaveLen(iWave) + basewidth_half) + delta_base = RadiationParameter%WaveLenIncr + delta_top = 0. + ELSEIF(RadiationParameter%WaveLen(i ) .LT. wavelength_min_top) THEN + fractionl = slope * (RadiationParameter%WaveLen(i ) - RadiationParameter%WaveLen(iWave) + basewidth_half) + fractionr = 1. + delta_base = wavelength_min_top - RadiationParameter%WaveLen(i) + delta_top = RadiationParameter%WaveLen(i+1) - wavelength_min_top + ELSEIF(RadiationParameter%WaveLen(i+1) .LT. wavelength_max_top) THEN + delta_base = 0. + delta_top = RadiationParameter%WaveLenIncr + ELSEIF(RadiationParameter%WaveLen(i ) .LT. wavelength_max_top) THEN + fractionl = 1. + fractionr = - slope * (RadiationParameter%WaveLen(i+1) - RadiationParameter%WaveLen(iWave) - basewidth_half) + delta_base = RadiationParameter%WaveLen(i+1) - wavelength_max_top + delta_top = wavelength_max_top - RadiationParameter%WaveLen(i) + ELSEIF(RadiationParameter%WaveLen(i+1) .LT. wavelength_max_base) THEN + fractionl = - slope * (RadiationParameter%WaveLen(i ) - RadiationParameter%WaveLen(iWave) - basewidth_half) + fractionr = - slope * (RadiationParameter%WaveLen(i+1) - RadiationParameter%WaveLen(iWave) - basewidth_half) + delta_base = RadiationParameter%WaveLenIncr + delta_top = 0. + ELSEIF(RadiationParameter%WaveLen(i) .LT. wavelength_max_base) THEN + fractionl = - slope * (RadiationParameter%WaveLen(i ) - RadiationParameter%WaveLen(iWave) - basewidth_half) + fractionr = 0. + delta_base = wavelength_max_base - RadiationParameter%WaveLen(i) + delta_top = 0. + ELSE + EXIT + END IF + + Radiation_Emission_spec_conv(iWave) = Radiation_Emission_spec_conv(iWave) & + + ((fractionl+fractionr)*.5*delta_base+delta_top) & + * Radiation_Emission_spec(i+1,iElem) + + + END DO + +! --- transformation to Laux's units +! Radiation_Emission_spec_conv(iWave) = Radiation_Emission_spec_conv(iWave)/1.D11 + + END DO + + OPEN(unit=30,file='Broadening.dat',status='replace',action='write', iostat=io_error) + DO w=1, RadiationParameter%WaveLenDiscr + WRITE(30,*) RadiationParameter%WaveLen(w)*1.E10 , Radiation_Emission_spec_conv(w)!*1.E10!/3.E12 + END DO + CLOSE(unit=30) + + WRITE(*,*) '*** INSTRUMENTAL BROADENING SUCCESSFULLY DONE ***' + WRITE(*,*) '' + +END SUBROUTINE radiation_instrbroadening + + +END MODULE MOD_Radiation_InstrBroadening diff --git a/src/radiation/radiation_solver/radiation_main.f90 b/src/radiation/radiation_solver/radiation_main.f90 new file mode 100644 index 000000000..028438489 --- /dev/null +++ b/src/radiation/radiation_solver/radiation_main.f90 @@ -0,0 +1,158 @@ +!================================================================================================================================== +! Copyright (c) 2010 - 2019 Prof. Claus-Dieter Munz and Prof. Stefanos Fasoulas +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_Radiation +!=================================================================================================================================== +! Module for Radiation +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE + +INTERFACE radiation_main + MODULE PROCEDURE radiation_main +END INTERFACE + +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! Private Part --------------------------------------------------------------------------------------------------------------------- +! Public Part ---------------------------------------------------------------------------------------------------------------------- +PUBLIC :: radiation_main +!=================================================================================================================================== + +CONTAINS + + +SUBROUTINE radiation_main(iElem) +!=================================================================================================================================== +! Main routine of the radiation solver, called cell-locally in the radtrans_init.f90 in each computational cell to calculate the +! local emission and absorption coefficients needed to solve the radiative transfer equation +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Globals_Vars, ONLY : Pi +USE MOD_Radiation_Vars, ONLY : RadiationInput, RadiationSwitches, MacroRadInputParameters, & + Radiation_Emission_spec, Radiation_Absorption_spec, RadiationParameter +USE MOD_Radiation_Vars, ONLY : Radiation_Absorption_SpeciesWave ,Radiation_Absorption_SpecPercent +USE MOD_Radiation_Excitation, ONLY : radiation_excitation +USE MOD_Radiation_Atoms, ONLY : radiation_atoms +USE MOD_Radiation_Molecules, ONLY : radiation_molecules +USE MOD_Radiation_Continuum, ONLY : radiation_continuum +USE MOD_Radiation_InstrBroadening, ONLY : radiation_instrbroadening +USE MOD_PARTICLE_Vars, ONLY : nSpecies +USE MOD_Mesh_Vars, ONLY : nGlobalElems!, offsetElem +USE MOD_Mesh_Tools, ONLY : GetGlobalElemID +USE MOD_Radiation_ExportSpectrum +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + INTEGER, INTENT(IN) :: iElem +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + INTEGER :: iSpec, w, io_error, iWave +! REAL :: currentWave, iRan + REAL :: em_tot, em_atom, em_mol, em_cont, sumAbsSpecies +!=================================================================================================================================== + +! --- initialize total emission variables + em_atom = 0.0 + em_mol = 0.0 + em_cont = 0.0 + em_tot = 0.0 + Radiation_Absorption_SpeciesWave = 0.0 +!IF ( ((iElem+offsetElem).NE.208) .AND. ((iElem+offsetElem).NE.228) .AND. ((iElem+offsetElem).NE.3492) & +!.AND. ((iElem+offsetElem).NE.4743) .AND. ((iElem+offsetElem).NE.6541)) RETURN + +! --- get cell-local gas properties + IF (RadiationSwitches%MacroRadInput) THEN + DO iSpec = 1, nSpecies + RadiationInput(iSpec)%NumDens = MacroRadInputParameters(iElem,iSpec,1) + RadiationInput(iSpec)%Tvib = MacroRadInputParameters(iElem,iSpec,2) + RadiationInput(iSpec)%Trot = MacroRadInputParameters(iElem,iSpec,3) + RadiationInput(iSpec)%Telec = MacroRadInputParameters(iElem,iSpec,4) + RadiationInput(iSpec)%Ttrans(4) = MacroRadInputParameters(iElem,iSpec,5) + END DO + END IF + +! --- calculate upper state densities + CALL radiation_excitation() + +! --- calculate emission and absorption coefficients of atomic bound-bound radiation + IF (RadiationSwitches%bb_at) THEN + CALL radiation_atoms(iElem, em_atom) + END IF + +! --- calculate emission and absorption coefficients of diatomic/molecular bound-bound radiation + IF (RadiationSwitches%bb_mol) THEN + CALL radiation_molecules(iElem, em_mol) + END IF + +! --- calculate emission and absorption coefficients of contiuum radiation +! CALL radiation_continuum(iElem, em_cont) + + em_atom = em_atom * 4. * Pi + em_mol = em_mol * 4. * Pi + em_cont = em_cont * 4. * Pi + em_tot = em_atom + em_mol + em_cont + + ! WRITE(*,*) 'atomic emission : ', em_atom, '[w/m³]' + ! WRITE(*,*) 'molecular emission : ', em_mol, '[w/m³]' + ! WRITE(*,*) 'continuum emission : ', em_cont, '[w/m³]' + ! WRITE(*,*) 'total emission : ', em_tot, '[w/m³]' + ! WRITE(*,*) '' + + DO iWave=1, RadiationParameter%WaveLenDiscrCoarse + sumAbsSpecies =SUM(Radiation_Absorption_SpeciesWave(iWave, :)) + ! Cast to INTEGER KIND=2 + IF(sumAbsSpecies.GT.0.0) Radiation_Absorption_SpecPercent(iWave,:,GetGlobalElemID(iElem)) = NINT(Radiation_Absorption_SpeciesWave(iWave, :)/sumAbsSpecies*10000., 2) + END DO + + IF((RadiationSwitches%RadType.EQ.3) .AND. (nGlobalElems.EQ.1)) THEN + OPEN(unit=20,file='Radiation_Emission_Absorption.csv',status='replace',action='write', iostat=io_error) + WRITE(20,*) 'wavelength,emission_coefficient,absorption_coefficient' + DO w=1, RadiationParameter%WaveLenDiscr + WRITE(20,*) RadiationParameter%WaveLen(w)*1.E9,',',Radiation_Emission_spec(w,1),',',Radiation_Absorption_spec(w,1) + END DO + CLOSE(unit=20) + END IF + +!------- Write output .dat-file including spectrally resolved emission and absorption for chosen cells +! --- FIRE II Front --- +! IF( ((iElem+offsetElem).EQ.208) .OR. ((iElem+offsetElem).EQ.228) .OR. ((iElem+offsetElem).EQ.3492) & +! .OR. ((iElem+offsetElem).EQ.4743) .OR. ((iElem+offsetElem).EQ.6541)) THEN +! CALL radiation_exportspectrum(iElem, 1) +! CALL radiation_exportspectrum(iElem, 2) +! END IF + + +! --- HEARTED --- +! IF( ((iElem+offsetElem).EQ.145) .OR. ((iElem+offsetElem).EQ.170) .OR. ((iElem+offsetElem).EQ.3597) & +! .OR. ((iElem+offsetElem).EQ.5228) ) THEN +! ! CALL radiation_exportspectrum(iElem, 1) +! CALL radiation_exportspectrum(iElem, 2) +! END IF + +!------- use slit function +!IF ((iElem+offsetElem).EQ.4743) THEN +! CALL radiation_instrbroadening(iElem) +!END IF + +END SUBROUTINE radiation_main + +END MODULE MOD_Radiation diff --git a/src/radiation/radiation_solver/radiation_molecules.f90 b/src/radiation/radiation_solver/radiation_molecules.f90 new file mode 100644 index 000000000..bfb80b6e3 --- /dev/null +++ b/src/radiation/radiation_solver/radiation_molecules.f90 @@ -0,0 +1,1249 @@ +!================================================================================================================================== +! Copyright (c) 2010 - 2019 Prof. Claus-Dieter Munz and Prof. Stefanos Fasoulas +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_Radiation_Molecules +!=================================================================================================================================== +! Module for Radiation +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE + +INTERFACE radiation_molecules + MODULE PROCEDURE radiation_molecules +END INTERFACE + +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! Private Part --------------------------------------------------------------------------------------------------------------------- +! Public Part ---------------------------------------------------------------------------------------------------------------------- +PUBLIC :: radiation_molecules +!=================================================================================================================================== + +CONTAINS + + +SUBROUTINE radiation_molecules(iElem, em_mol) +!=================================================================================================================================== +! Main routine of molecular radiation calculation +!=================================================================================================================================== +! MODULES + USE MOD_Globals + USE MOD_Globals_Vars, ONLY : BoltzmannConst, PlanckConst, AtomicMassUnit, Pi, c + USE MOD_Radiation_Vars, ONLY : RadiationInput, RadiationParameter, SpeciesRadiation, & + Radiation_Emission_spec, Radiation_Absorption_spec, NumDensElectrons, TElectrons, & + Radiation_ElemEnergy_Species, Radiation_Absorption_SpeciesWave + USE MOD_Particle_Vars, ONLY : nSpecies, Species + USE MOD_DSMC_Vars, ONLY : SpecDSMC + +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + REAL, INTENT(INOUT) :: em_mol + INTEGER, INTENT(IN) :: iElem +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + + INTEGER :: iSpec, iWave, iBand, iTrans, i, iWaveCoarse!, hilf + REAL :: rho, ptot !in ini !density [kg/m**3], pressure [Pa], number density + REAL, ALLOCATABLE :: epsilon_mol(:), epsilon_iSpec(:), abs_iSpec(:) + INTEGER :: istart, iend + REAL :: v_upper, v_lower ! vibrational quantum number of upper/lower state + REAL :: ElecTransMoment_squared ! squared electronic transition moment Re(r_{v_upper,v_lower})^2 + REAL :: Bv_upper, Bv_lower ! rotational constants for the vibrational level v_upper/lower, cm^-1 + REAL :: Dv_upper, Dv_lower ! rotational constants for the vibrational level v_upper/lower, cm^-1 + REAL :: G_upper, G_lower ! G(v) = we(v+0.5) - wexe(v+0.5)**2 + weye(v+0.5)**3 + weze(v+0.5)**4 + REAL :: cint1, cint2, nubar0, r1 ! TODO: RENAME, nubar0 [cm**-1] + INTEGER :: kmax ! TODO: RENAME maximum rotational quantum number (NEQAIR85 determines the maximum rotational quantum number by determining approximately 0.01 of the maximum radiation. This approach is not longer followed since the combination of the radiating band to more transitions had the effect that no rotational lines were computed for higher vibrational levels. Now, the maximum rotational quantum number is determined from the dissociation energy (only bvu is used, since otherwise an iterative procedure would be necessary) mf 2007/07/18) + REAL :: DlamG, DlamL, DlamV ! Gaussian, Lorentzian and Voigt width_int [m] + REAL :: DlamL1, DlamL2, DlamL3, DlamL4 ! 1: collisions with molecules, 2: collisions with all other, 3: natural, 4: Stark [m] + REAL, PARAMETER :: Stark = 0.3 ! Stark width at NumDensElectrons=1.E16 and TElectrons = 10000 + REAL :: NumDensForeignGas,MolWeightForeignGas! number density and average molecular weight of foreign gas + + INTEGER, PARAMETER:: Voigt_int_nmax = 1001 + REAL, PARAMETER :: Voigt_mult_discr = 25. + REAL :: Voigt_int(-Voigt_int_nmax:Voigt_int_nmax), Voigt_int_step, Voigt + REAL :: Voigt_var1, Voigt_const1, Voigt_const2, Voigt_int_distmax, Voigt_arg_dimless, Voigt_int_NormEnergy + INTEGER :: iVoigt + REAL :: Voigt_dist1, Voigt_dist2, Voigt_dist225 + + REAL :: j_upper, j_lower, j_transition + REAL :: k_upper, k_lower + INTEGER :: k, iBranch + REAL :: HoenlLondon_3p3p(0:500,8), HoenlLondon_2p2p(500,12), HoenlLondon_2s2s(0:500,6) !hoenl-london compution + + INTEGER, PARAMETER:: Deltak_upper_3p3p(8) = [1,-1,1,-0,-1,1,0,-1] + INTEGER, PARAMETER:: Deltak_lower_3p3p(8) = [0, 0,0,0, 0,0,0, 0] + INTEGER, PARAMETER:: Deltak_upper_2p2p(12) = [-1,0,1, 0,0,1,-1,0,1,-1,0,1] + INTEGER, PARAMETER:: Deltak_lower_2p2p(12) = [0, 0,0,-1,0,0, 0,0,0, 0,0,0] + INTEGER, PARAMETER:: Deltak_upper_2s2s(6) = [1,1,-1,-1,1,-1] + INTEGER, PARAMETER:: Deltak_lower_2s2s(6) = [0,0, 0, 0,0, 0] + + REAL :: Lambda_upper, Lambda_lower ! Bahndrehimpulsquantenzahl + REAL :: Y_upper, Y_lower,Y_transition ! Y = A/Bv + REAL :: F_upper, F_lower + REAL :: Z1_upper, Z1_lower, Z2_upper, Z2_lower + REAL :: nubar, r2!, lambda ! wavenumber [cm**-1], , wavelength [m] + + REAL :: etot, abstot, eps + REAL, PARAMETER :: a0e = 2.5415785E-18 + REAL :: AlternationFactor ! alternation factor for homocuclear molecules + REAL :: HoenlLondon, u + + REAL, ALLOCATABLE :: Radiation_Profile(:) + REAL :: TempOut_Em, TempOut_Abs +!=================================================================================================================================== + +! --- loop for ptot and rho over all atoms and molecules, additionally electrons + rho = 0.0 + ptot = 0.0 + + DO iSpec = 1, nSpecies + rho = rho + RadiationInput(iSpec)%NumDens * Species(iSpec)%MassIC + ptot = ptot + RadiationInput(iSpec)%NumDens * BoltzmannConst * RadiationInput(iSpec)%Ttrans(4) + END DO + ptot = ptot + NumDensElectrons * BoltzmannConst * TElectrons ! TODO: isp -> should be electrons? Radiation: NumDens(N2), Telec + +! --- initialize emission coefficient + ALLOCATE(epsilon_mol(RadiationParameter%WaveLenDiscr)) + ALLOCATE(epsilon_iSpec(RadiationParameter%WaveLenDiscr)) + ALLOCATE(abs_iSpec(RadiationParameter%WaveLenDiscr)) + ALLOCATE(Radiation_Profile(RadiationParameter%WaveLenDiscr)) + DO iWave=1, RadiationParameter%WaveLenDiscr + epsilon_mol(iWave) = 0.0 !Radiation_Emission_spec(iWave,iElem) + END DO + + istart = RadiationParameter%WaveLenDiscr + iend = 1 + + DO iSpec = 1, nSpecies + IF(.NOT.RadiationInput(iSpec)%DoRadiation) CYCLE + IF((SpecDSMC(iSpec)%InterID .NE. 2) .AND. (SpecDSMC(iSpec)%InterID .NE. 20)) CYCLE + Radiation_Profile = 0.0 + IF ((RadiationInput(iSpec)%Telec.LT.10.0).OR.(RadiationInput(iSpec)%Tvib.LT.10.0).OR.(RadiationInput(iSpec)%NumDens.LT.10.0).OR.(RadiationInput(iSpec)%Ttrans(4).LT.10.0))CYCLE + + epsilon_iSpec = 0.0 + abs_iSpec = 0.0 + + IF(SpeciesRadiation(iSpec)%nBands.NE.0) THEN + +! --- determine number density and average weight of foreign gas + NumDensForeignGas = 1.0E10 + IF (ptot .GT. 1.0E-16) & + NumDensForeignGas = MAX(ptot/(RadiationInput(iSpec)%Ttrans(4)*BoltzmannConst) - RadiationInput(iSpec)%NumDens , & + 1.0D-40*ptot/(RadiationInput(iSpec)%Ttrans(4)*BoltzmannConst)) + + MolWeightForeignGas = 20. * AtomicMassUnit + IF(rho .GT. 1.0E-16) MolWeightForeignGas = (rho - Species(iSpec)%MassIC*RadiationInput(iSpec)%NumDens) / NumDensForeignGas + MolWeightForeignGas = MolWeightForeignGas / (AtomicMassUnit * 1.0E-3) + IF(MolWeightForeignGas .LT. 10.*1.0E-3*AtomicMassUnit) MolWeightForeignGas = 10. * 1.0E-3 * AtomicMassUnit + IF(MolWeightForeignGas .GT. 28.85*1.0E-3*AtomicMassUnit) MolWeightForeignGas = 28.85* 1.0E-3 * AtomicMassUnit + + DO iBand = 1,SpeciesRadiation(iSpec)%nBands + ! WRITE(*,*) TRIM(SpeciesRadiation(iSpec)%BandName(iBand)) + + !! TODO : IF ( 2 .EQ. 2) diatomic molecule + ! ----------------------------------------------------------------------------------------------------------------------------------- + ! ------------------------------------------------- diatomic molecule calculation --------------------------------------------------- + ! ----------------------------------------------------------------------------------------------------------------------------------- + + ! --- cycle over all transitions of electronic bands + DO iTrans = 1, SpeciesRadiation(iSpec)%NumMolecularTransitions(iBand) + v_upper = SpeciesRadiation(iSpec)%Bands(iBand)%MolTransLines(iTrans,1) + v_lower = SpeciesRadiation(iSpec)%Bands(iBand)%MolTransLines(iTrans,2) + ElecTransMoment_squared = SpeciesRadiation(iSpec)%Bands(iBand)%MolTransLines(iTrans,3) & + * REAL(SpeciesRadiation(iSpec)%BandProperties(iBand,4)) + ! --- rotational constants for this band + Bv_upper = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1), 8) & + - SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1), 9) * (v_upper+0.5) + Bv_lower = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2), 8) & + - SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2), 9) * (v_lower+0.5) + Dv_upper = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),13) & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),14) * (v_upper+0.5) + Dv_lower = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),13) & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),14) * (v_lower+0.5) + + ! --- constants for intensity equation in rotational structure + G_upper =SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1) ,4) * (v_upper+0.5) & + - SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1) ,5) * (v_upper+0.5)**2 & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1) ,6) * (v_upper+0.5)**3 & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1) ,7) * (v_upper+0.5)**4 + G_lower =SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2) ,4) * (v_lower+0.5) & + - SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2) ,5) * (v_lower+0.5)**2 & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2) ,6) * (v_lower+0.5)**3 & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2) ,7) * (v_lower+0.5)**4 + + cint1 = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),2) & + / RadiationInput(iSpec)%Telec + G_upper / RadiationInput(iSpec)%Tvib + cint2 = (16.0E-5*c* RadiationInput(iSpec)%NumDens * 1.0E-6 * SpeciesRadiation(iSpec)%Bands(iBand)%MolTransLines(iTrans,4) & + * ElecTransMoment_squared * Pi**3) / (3.0 * SpeciesRadiation(iSpec)%PartFunc) + + kmax = INT( SQRT( MAX(0.D0, & + 0.25 + ( SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),3) & + - G_lower ) / Bv_lower ) + 1. ) ) + + ! --- band origin + nubar0 = (( SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),2) & + - SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),2) ) & + + (G_upper - G_lower)) / (100.*PlanckConst*c) ! energy conversion J -> cm**-1 + + r1 = EXP( ( SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),2) & + - SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),2) ) & + / (BoltzmannConst * RadiationInput(iSpec)%Telec) + (G_upper-G_lower) / (BoltzmannConst * RadiationInput(iSpec)%Tvib) ) + + ! --- check if transition is in considered wavelength interval + IF( (2.0/(100.*nubar0)) .LT. RadiationParameter%WaveLen(1) ) CYCLE + IF( (0.5/(100.*nubar0)) .GT. RadiationParameter%WaveLen(RadiationParameter%WaveLenDiscr) ) CYCLE + + ! --- widths + DlamG = 7.16E-7 / (100.*nubar0) * SQRT(RadiationInput(iSpec)%Ttrans(4)/(Species(iSpec)%MassIC/AtomicMassUnit)) + + DlamL1 = 1.33E-29 * SQRT(2.0/(Species(iSpec)%MassIC/AtomicMassUnit)) & + * (0.01/nubar0)**2 * SQRT(RadiationInput(iSpec)%Ttrans(4)) * RadiationInput(iSpec)%NumDens * 1.0E-6 * 10. * 1.0E10 + DlamL2 = 5.85E-30 * SQRT(1.0/(Species(iSpec)%MassIC/AtomicMassUnit)+1./(MolWeightForeignGas/(AtomicMassUnit*1.0E-3))) & + * (0.01/nubar0)**2 * SQRT(RadiationInput(iSpec)%Ttrans(4)) * NumDensForeignGas * 1.0E-6 * 10. * 1.0E10 + DlamL3 = 1.18E-4 * 1.0E-10 + DlamL4 = 1.0E-8 * Stark * (1.0E-22 * MAX(NumDensElectrons, 1.E-6))**0.6 * (0.01/nubar0)**2 * 1.0E10 + DlamL = DlamL1 + DlamL2 + DlamL3 + DlamL4 + + ! --- Voigt-line width at half maximum + DlamV = Dlaml/2.0 + SQRT( Dlaml**2/4.0 + Dlamg**2 ) + + ! --- generate Voigt line profile + Voigt_int(-Voigt_int_nmax) = 0. !initialize Voigt profile + Voigt_int( Voigt_int_nmax) = 1. + + Voigt_int_distmax = Voigt_mult_discr * DlamV !determine discretised interval + Voigt_arg_dimless = DlamL/DlamV + Voigt_var1 = 1./((1.065 + (0.447 + 0.058 * Voigt_arg_dimless) * Voigt_arg_dimless) * DlamV) + Voigt_const2 = Voigt_arg_dimless * Voigt_var1 + Voigt_const1 = Voigt_var1 - Voigt_const2 + Voigt_int_step = Voigt_int_distmax / (Voigt_int_nmax-1) !step width + + DO iVoigt = -(Voigt_int_nmax-1), 0 !determine lower half of Voigt profile + Voigt_dist1 = REAL(ABS(iVoigt)) * Voigt_int_step / (DlamV) + Voigt_dist2 = Voigt_dist1**2 + Voigt_dist225 = Voigt_dist2 * SQRT(SQRT(Voigt_dist1)) + + Voigt = Voigt_const1 * EXP(MAX(-1.E8,-2.772*Voigt_dist2)) + Voigt_const2 / (1.+4.*Voigt_dist2) & + + 0.016 * Voigt_const2 * (1.-Voigt_arg_dimless) * (EXP(MAX(-1.E5,-0.4*Voigt_dist225) & + - 10. / (10. + Voigt_dist225))) + IF((Voigt_dist225.GT.1E5).OR.(Voigt_dist2.GT.1E8)) CALL abort(& + __STAMP__& + ,' ERROR: Voigt_dist225 is too big!') + Voigt_int(iVoigt) = Voigt_int(iVoigt-1) + Voigt * Voigt_int_step + END DO + + DO iVoigt = 1, (Voigt_int_nmax-1) ! determine upper half of Voigt profile + Voigt_int(iVoigt) = 2. * Voigt_int(0) - Voigt_int(-iVoigt) + END DO + + Voigt_int_NormEnergy = 1./ Voigt_int(Voigt_int_nmax-1) + + DO iVoigt = -(Voigt_int_nmax-1), (Voigt_int_nmax-1) ! normalize profiles that energy below the Voigt profile function is 1 (integrated profiles are normed to 1) + Voigt_int(iVoigt) = Voigt_int(iVoigt) * Voigt_int_NormEnergy + END DO + + + ! --- different radiating systems + SELECT CASE (SpeciesRadiation(iSpec)%BandProperties(iBand,3)) + + CASE(1) ! parallel transition, Delta Lambda = 0 + + etot = 0.0 + + ! --- set constants to determine wavelength of center line for triplets (Herzberg p.235) + Lambda_upper = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17) + Lambda_lower = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),17) + Y_upper = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),16) / Bv_upper + Y_lower = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),16) / Bv_lower + + DO iBranch = 1,2 + + SELECT CASE(iBranch) + CASE(1) !set quantum numbers for P branch (+1) + k_upper = 0.0 + k_lower = k_upper + 1.0 + CASE(2) !set quantum numbers for R branch (-1) + k_upper = 0.0 + k_lower = k_upper - 1.0 + CASE DEFAULT + WRITE(*,*) 'branch not found' + END SELECT + + ! --- compute and distribute the integrated integrated intensity due to spontaneous emission of all specified rotational lines for the appropriate branch + DO k = 0, kmax + + Z1_upper = Lambda_upper**2 * Y_upper * (Y_upper - 4.) + 4./3. + 4. * k_upper * (k_upper + 1.) + Z1_lower = Lambda_lower**2 * Y_lower * (Y_lower - 4.) + 4./3. + 4. * k_lower * (k_lower + 1.) + + IF(Lambda_upper .EQ. 0.0) THEN + IF(SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),1) .NE. 3.0) THEN + Z2_upper = 0.0 + Z2_lower = 0.0 + ELSE + Z2_upper = (Lambda_upper**2 * Y_upper * (Y_upper-1.) - 4./9. - 2. * k_upper * (k_upper+1.)) / (3.*Z1_upper) ! TODO: + or - 4/9? + Z2_lower = (Lambda_lower**2 * Y_lower * (Y_lower-1.) - 4./9. - 2. * k_lower * (k_lower+1.)) / (3.*Z1_lower) ! TODO: + or - 4/9? + END IF + ELSE + IF((SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),1)/2.0) & + .NE. 3.0) THEN + Z2_upper = 0.0 + Z2_lower = 0.0 + ELSE + Z2_upper = (Lambda_upper**2 * Y_upper * (Y_upper-1.) - 4./9. - 2. * k_upper * (k_upper+1.)) / (3.*Z1_upper) ! TODO: + or - 4/9? + Z2_lower = (Lambda_lower**2 * Y_lower * (Y_lower-1.) - 4./9. - 2. * k_lower * (k_lower+1.)) / (3.*Z1_lower) ! TODO: + or - 4/9? + END IF + END IF + + ! --- compute wavelength of line center + F_upper = Bv_upper * (k_upper * (k_upper + 1.) + 4. * Z2_upper) - Dv_upper * (k_upper + 0.5)**4 + F_lower = Bv_lower * (k_lower * (k_lower + 1.) + 4. * Z2_lower) - Dv_lower * (k_lower + 0.5)**4 + nubar = nubar0 + (F_upper - F_lower) / (100.*PlanckConst*c) + r2 = EXP( (F_upper-F_lower) / (BoltzmannConst*RadiationInput(iSpec)%Trot) ) * r1 + + SELECT CASE(iBranch) + CASE(1) !set HLF for P branch (+1) + HoenlLondon = k_upper + 1.0 + CASE(2) !set HLF for R branch (-1) + HoenlLondon = k_upper + END SELECT + + ! --- evaluate the alternation factor for homocuclear molecules + IF(SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),12) .EQ. 0.0) THEN + AlternationFactor = 1.0 + ELSE + AlternationFactor = 1.0 + (-1.0)**NINT(k_lower & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),12)) & + / (2.0*SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),11) + 1.0) !Radiation: kexp=INT(jl+altnat(uplev)+0.1) + END IF + + ! --- find integrated line intensity due to spontaneous emission (etot) and sum of absorption and stimulated emission (abstot) + eps = 1.0E16 * AlternationFactor * HoenlLondon * (nubar**2 * a0e)**2 * cint2 & + * EXP(-(cint1 + (Bv_upper * k_upper * (k_upper + 1.)) / RadiationInput(iSpec)%Trot) / BoltzmannConst) + abstot = (nubar**(-5)) * (r2 - 1.0) * eps / (2.E10 * PlanckConst * c**2) +! abstot = c*c/(8.*Pi*nubar*nubar) & +! * 16.*Pi**3*nubar**3/(3.*8.8541878128E-12*PlanckConst*c**3) & +! * SpeciesRadiation(iSpec)%Bands(iBand)%MolTransLines(iTrans,4)*ElecTransMoment_squared*HoenlLondon/(2.*J+1.) & +! * (RadiationInput(iSpec)%NumDens / SpeciesRadiation(iSpec)%PartFunc & +! * SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),2) & +! * EXP(-(SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),2) & +! / RadiationInput(iSpec)%Telec + G_upper / RadiationInput(iSpec)%Tvib +! + (Bv_upper * k_upper * (k_upper + 1.)) / RadiationInput(iSpec)%Trot) / BoltzmannConst) & +! * SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),1) & +! / SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),2) & +! - (RadiationInput(iSpec)%NumDens / SpeciesRadiation(iSpec)%PartFunc & +! * SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),1) & +! * EXP(-(SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),2) & +! / RadiationInput(iSpec)%Telec + G_lower / RadiationInput(iSpec)%Tvib +! + (Bv_lower * k_lower * (k_lower + 1.)) / RadiationInput(iSpec)%Trot) / BoltzmannConst) ) + +! abstot = 2.*Pi*Pi*nubar/(3.*8.8541878128E-12*PlanckConst*c) & +! * SpeciesRadiation(iSpec)%Bands(iBand)%MolTransLines(iTrans,4)*ElecTransMoment_squared*HoenlLondon/(2.*J+1.) & +! * (RadiationInput(iSpec)%NumDens / SpeciesRadiation(iSpec)%PartFunc & +! * SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),2) & +! * EXP(-(SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),2) & +! / RadiationInput(iSpec)%Telec + G_upper / RadiationInput(iSpec)%Tvib +! + (Bv_upper * k_upper * (k_upper + 1.)) / RadiationInput(iSpec)%Trot) / BoltzmannConst) & +! * SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),1) & +! / SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),2) & +! - (RadiationInput(iSpec)%NumDens / SpeciesRadiation(iSpec)%PartFunc & +! * SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),1) & +! * EXP(-(SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),2) & +! / RadiationInput(iSpec)%Telec + G_lower / RadiationInput(iSpec)%Tvib +! + (Bv_lower * k_lower * (k_lower + 1.)) / RadiationInput(iSpec)%Trot) / BoltzmannConst) ) + etot = etot + eps + + ! --- calculate line profile and add radiative energy to emission + IF(eps .GE. 1.0E-25) THEN + CALL Radiation_Molecular_Transition_Line_Profile(Radiation_Profile, nubar, Voigt_int, Voigt_int_distmax, & + epsilon_mol, epsilon_iSpec, eps, Radiation_Absorption_spec, abs_iSpec, abstot, iElem) + END IF + + k_lower = k_lower + 1.0 + k_upper = k_upper + 1.0 + + END DO !k + END DO !iBranch + + CASE(2) ! perpendicular transition, Delta Lambda = +-1 + + ! --- adjust factor used in intesity equation to correct partcc for lambda doubling + IF(SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17) .GE. 0.5) & + cint2 = cint2 / 2.0 + + etot = 0.0 + + DO iBranch = 1,3 + + SELECT CASE(iBranch) + CASE(1) !set quantum numbers for P branch (+1) + k_upper = 1.0 + k_lower = k_upper + 1.0 + CASE(2) !set quantum numbers for Q branch ( 0) + k_upper = 1.0 + k_lower = k_upper + CASE(3) !set quantum numbers for R branch (-1) + k_upper = 1.0 + k_lower = k_upper - 1.0 + CASE DEFAULT + WRITE(*,*) 'branch not found' + END SELECT + + ! --- compute and distribute the integrated intensity due to spontaneous emission of all specified rotational lines + DO k = 1, kmax + ! --- compute line center + F_upper = Bv_upper * (k_upper * (k_upper + 1.0)) - Dv_upper * (k_upper + 0.5)**4 + F_lower = Bv_lower * (k_lower * (k_lower + 1.0)) - Dv_lower * (k_lower + 0.5)**4 + nubar = nubar0 + (F_upper - F_lower) / (100.*PlanckConst*c) + ! lambda = 1./(100.*nubar) + r2 = EXP( (F_upper-F_lower) / (BoltzmannConst*RadiationInput(iSpec)%Trot) ) * r1 + + ! --- strength factor, set sign of Lambda used in strength equations, appropriate to the sigh of Delta Lambda (Johnson p.150) + IF(SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17) .LT. & + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),17)) THEN + SELECT CASE(iBranch) + CASE(1) + HoenlLondon = (k_upper + 1.0 & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17)) & + * (k_upper + 2.0 & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17)) & + / (k_upper + 1.0) + CASE(2) + HoenlLondon = (k_upper & + - SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17)) & + * (2.0 * k_upper + 1.0) & + * (k_upper + 1.0 & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17)) & + / (k_upper * (k_upper + 1.0)) + CASE(3) + HoenlLondon = (k_upper & + - SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17)) & + * (k_upper - 1.0 & + - SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17)) & + / k_upper + END SELECT + ELSE + SELECT CASE(iBranch) + CASE(1) + HoenlLondon = (k_upper + 1.0 & + - SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17)) & + * (k_upper + 2.0 & + - SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17)) & + / (k_upper + 1.0) + CASE(2) + HoenlLondon = (k_upper & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17)) & + * (2.0 * k_upper + 1.0) & + * (k_upper + 1.0 & + - SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17)) & + / (k_upper * (k_upper + 1.0)) + CASE(3) + HoenlLondon = (k_upper & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17)) & + * (k_upper - 1.0 & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17)) & + / k_upper + END SELECT + END IF + + ! --- determine if lines alternate in intesity -> evaluate the alternation factor for homocuclear molecules + IF(SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),12) .EQ. 0.0) THEN + AlternationFactor = 1.0 + ELSE + AlternationFactor = 1.0 + (-1.0)**NINT(k_lower & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),12)) & + / (2.0*SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),11) + 1.0) !Radiation: kexp=INT(jl+altnat(uplev)+0.1) + END IF + + eps = 1.0E16 * AlternationFactor * HoenlLondon * (nubar**2 * a0e)**2 * cint2 & + * EXP(-(cint1 + (Bv_upper * k_upper * (k_upper + 1.)) / RadiationInput(iSpec)%Trot) / BoltzmannConst) + abstot = (nubar**(-5)) * (r2 - 1.0) * eps / (2.E10 * PlanckConst * c**2) + etot = etot + eps + + ! --- calculate line profile and add radiative energy to emission + IF(eps .GE. 1.0E-25) THEN + CALL Radiation_Molecular_Transition_Line_Profile(Radiation_Profile, nubar, Voigt_int, Voigt_int_distmax, & + epsilon_mol, epsilon_iSpec, eps, Radiation_Absorption_spec, abs_iSpec, abstot, iElem) + END IF + + k_lower = k_lower + 1.0 + k_upper = k_upper + 1.0 + + END DO !k + END DO ! iBranch + + CASE(3) ! 2Sigma -> 2Pi + + Lambda_upper = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17) + Lambda_lower = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),17) + Y_upper = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),16) / Bv_upper + Y_lower = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),16) / Bv_lower + + ! --- set Y_transition depending on direction of transition + IF(Lambda_upper .GT. Lambda_lower) THEN !Pi -> Sigma transition + Y_transition = Y_upper + ELSE !Sigma -> Pi transition + Y_transition = Y_lower + END IF + + etot = 0.0 + + DO iBranch = 1,8 + + ! --- Pi -> Sigma transition + IF(Lambda_upper .GT. Lambda_lower) THEN + SELECT CASE(iBranch) + CASE(1) !set quantum numbers for P2 branch + j_upper = 1.5 + j_lower = j_upper + 1.0 + CASE(2) !set quantum numbers for R1 branch + j_upper = 2.5 + j_lower = j_upper - 1.0 + CASE(3) !set quantum numbers for R21 branch + j_upper = 1.5 + j_lower = j_upper - 1.0 + CASE(4) !set quantum numbers for OP12 branch + j_upper = 2.5 + j_lower = j_upper + 1.0 + CASE(5) !set quantum numbers for Q2/QP21 branch + j_upper = 1.5 + j_lower = j_upper + CASE(6) !set quantum numbers for Q1/QR12 branch + j_upper = 2.5 + j_lower = j_upper + CASE(7) !set quantum numbers for R2/RQ21 branch + j_upper = 1.5 + j_lower = j_upper - 1.0 + CASE(8) !set quantum numbers for P1/PQ12 branch + j_upper = 2.5 + j_lower = j_upper + 1.0 + CASE DEFAULT + WRITE(*,*) 'branch not found' + END SELECT + ! --- Sigma -> Pi transition + ELSE + SELECT CASE(iBranch) + CASE(1) !set quantum numbers for R2 branch + j_upper = 1.5 + j_lower = j_upper - 1.0 + CASE(2) !set quantum numbers for P1 branch + j_upper = 2.5 + j_lower = j_upper + 1.0 + CASE(3) !set quantum numbers for SR21 branch + j_upper = 1.5 + j_lower = j_upper - 1.0 + CASE(4) !set quantum numbers for OP12 branch + j_upper = 2.5 + j_lower = j_upper + 1.0 + CASE(5) !set quantum numbers for Q2/QR12 branch + j_upper = 1.5 + j_lower = j_upper + CASE(6) !set quantum numbers for Q1/QP21 branch + j_upper = 2.5 + j_lower = j_upper + CASE(7) !set quantum numbers for P2/PQ12 branch + j_upper = 1.5 + j_lower = j_upper + 1.0 + CASE(8) !set quantum numbers for R1/RQ21 branch + j_upper = 2.5 + j_lower = j_upper - 1.0 + CASE DEFAULT + WRITE(*,*) 'branch not found' + END SELECT + END IF + + ! --- set j_transition depending on direction of transition, j is the rotational quatum number of the Pi state (reference by Earls) + IF(Lambda_upper .GT. Lambda_lower) THEN !Pi -> Sigma transition + j_transition = j_upper + ELSE !Sigma -> Pi transition + j_transition = j_lower + END IF + + DO k = 2, kmax + + IF((iBranch .EQ. 1) .OR. (iBranch .EQ. 5) .OR. (iBranch .EQ. 7)) THEN + F_upper = Bv_upper * ( (j_upper+0.5)**2 - Lambda_upper**2 + .5 * SQRT(4. * (j_upper+0.5)**2 & + - 4. * Y_upper * Lambda_upper**2 + (Y_upper * Lambda_upper)**2 )) + F_lower = Bv_lower * ( (j_lower+0.5)**2 - Lambda_lower**2 + .5 * SQRT(4. * (j_lower+0.5)**2 & + - 4. * Y_lower * Lambda_lower**2 + (Y_lower * Lambda_lower)**2 )) + ELSEIF ((iBranch .EQ. 2) .OR. (iBranch .EQ. 6) .OR. (iBranch .EQ. 8)) THEN + F_upper = Bv_upper * ( (j_upper+0.5)**2 - Lambda_upper**2 - .5 * SQRT(4. * (j_upper+0.5)**2 & + - 4. * Y_upper * Lambda_upper**2 + (Y_upper * Lambda_upper)**2 )) + F_lower = Bv_lower * ( (j_lower+0.5)**2 - Lambda_lower**2 - .5 * SQRT(4. * (j_lower+0.5)**2 & + - 4. * Y_lower * Lambda_lower**2 + (Y_lower * Lambda_lower)**2 )) + ELSEIF (iBranch .EQ. 3) THEN + F_upper = Bv_upper * ( (j_upper+0.5)**2 - Lambda_upper**2 + .5 * SQRT(4. * (j_upper+0.5)**2 & + - 4. * Y_upper * Lambda_upper**2 + (Y_upper * Lambda_upper)**2 )) + F_lower = Bv_lower * ( (j_lower+0.5)**2 - Lambda_lower**2 - .5 * SQRT(4. * (j_lower+0.5)**2 & + - 4. * Y_lower * Lambda_lower**2 + (Y_lower * Lambda_lower)**2 )) + ELSEIF (iBranch .EQ. 4) THEN + F_upper = Bv_upper * ( (j_upper+0.5)**2 - Lambda_upper**2 - .5 * SQRT(4. * (j_upper+0.5)**2 & + - 4. * Y_upper * Lambda_upper**2 + (Y_upper * Lambda_upper)**2 )) + F_lower = Bv_lower * ( (j_lower+0.5)**2 - Lambda_lower**2 + .5 * SQRT(4. * (j_lower+0.5)**2 & + - 4. * Y_lower * Lambda_lower**2 + (Y_lower * Lambda_lower)**2 )) + END IF + + nubar = nubar0 + (F_upper - F_lower) / (100.*PlanckConst*c) + r2 = EXP( (F_upper-F_lower) / (BoltzmannConst*RadiationInput(iSpec)%Trot) ) * r1 + + ! --- set strength factor for different branches + u = 1. / SQRT(Y_transition**2 - 4. * Y_transition + (2.*j_transition+1.)**2) + SELECT CASE(iBranch) + CASE(1) + HoenlLondon = ((2. * j_transition + 1.)**2 + (2.*j_transition+1.) * u & + * (4.*j_transition**2 + 4.*j_transition + 1. - 2.*Y_transition) ) / (32. * (j_transition+1.)) + CASE(2) + HoenlLondon = ((2. * j_transition + 1.)**2 + (2.*j_transition+1.) * u & + * (4.*j_transition**2 + 4.*j_transition + 1. - 2.*Y_transition) ) / (32. * (j_transition+0.)) + CASE(3) + HoenlLondon = ((2. * j_transition + 1.)**2 - (2.*j_transition+1.) * u & + * (4.*j_transition**2 + 4.*j_transition + 1. - 2.*Y_transition) ) / (32. * (j_transition+1.)) + CASE(4) + HoenlLondon = ((2. * j_transition + 1.)**2 - (2.*j_transition+1.) * u & + * (4.*j_transition**2 + 4.*j_transition + 1. - 2.*Y_transition) ) / (32. * (j_transition+0.)) + + CASE(5) !double branch + HoenlLondon = ((2. * j_transition + 1.)**2 - (2.*j_transition+1.) * u & + * (4.*j_transition**2 + 4.*j_transition - 7. + 2.*Y_transition) ) / (32. * (j_transition+1.)) + HoenlLondon = HoenlLondon & + + (2. * j_transition + 1.) * ((4.*j_transition**2 + 4.*j_transition - 1.) + u & + * (8.*j_transition**3 + 12.*j_transition**2 - 2.*j_transition + 1. - 2.*Y_transition)) & + / (32. * j_transition * (j_transition+1.)) + CASE(6) !double branch + HoenlLondon = ((2. * j_transition + 1.)**2 - (2.*j_transition+1.) * u & + * (4.*j_transition**2 + 4.*j_transition - 7. + 2.*Y_transition) ) / (32. * (j_transition+0.)) + HoenlLondon = HoenlLondon & + + (2. * j_transition + 1.) * ((4.*j_transition**2 + 4.*j_transition - 1.) + u & + * (8.*j_transition**3 + 12.*j_transition**2 - 2.*j_transition - 7. + 2.*Y_transition)) & + / (32. * j_transition * (j_transition+1.)) + CASE(7) !double branch + HoenlLondon = ((2. * j_transition + 1.)**2 + (2.*j_transition+1.) * u & + * (4.*j_transition**2 + 4.*j_transition - 7. + 2.*Y_transition) ) / (32. * (j_transition+0.)) + HoenlLondon = HoenlLondon & + + (2. * j_transition + 1.) * ((4.*j_transition**2 + 4.*j_transition - 1.) - u & + * (8.*j_transition**3 + 12.*j_transition**2 - 2.*j_transition - 7. + 2.*Y_transition)) & + / (32. * j_transition * (j_transition+1.)) + CASE(8) !double branch + HoenlLondon = ((2. * j_transition + 1.)**2 + (2.*j_transition+1.) * u & + * (4.*j_transition**2 + 4.*j_transition - 7. + 2.*Y_transition) ) / (32. * (j_transition+1.)) + HoenlLondon = HoenlLondon & + + (2. * j_transition + 1.) * ((4.*j_transition**2 + 4.*j_transition - 1.) - u & + * (8.*j_transition**3 + 12.*j_transition**2 - 2.*j_transition + 1. - 2.*Y_transition)) & + / (32. * j_transition * (j_transition+1.)) + END SELECT + + ! --- determine if lines alternate in intesity -> evaluate the alternation factor for homocuclear molecules + IF(SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),12) .EQ. 0.0) THEN + AlternationFactor = 1.0 + ELSE + AlternationFactor = 1.0 + (-1.0)**NINT(k_lower & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),12)) & + / (2.0*SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),11) + 1.0) !Radiation: kexp=INT(jl+altnat(uplev)+0.1) + END IF + + eps = 1.0E16 * AlternationFactor * MAX(0.,HoenlLondon) * (nubar**2 * a0e)**2 * cint2 & + * EXP(-(cint1 + (Bv_upper * j_upper * (j_upper + 1.)) / RadiationInput(iSpec)%Trot) / BoltzmannConst) + abstot = (nubar**(-5)) * (r2 - 1.0) * eps / (2.E10 * PlanckConst * c**2) + etot = etot + eps + + ! --- calculate line profile and add radiative energy to emission + IF(eps .GE. 1.0E-25) THEN + CALL Radiation_Molecular_Transition_Line_Profile(Radiation_Profile, nubar, Voigt_int, Voigt_int_distmax, & + epsilon_mol, epsilon_iSpec, eps, Radiation_Absorption_spec, abs_iSpec, abstot, iElem) + END IF + + j_lower = j_lower + 1.0 + j_upper = j_upper + 1.0 + j_transition = j_transition + 1.0 + + END DO !k + END DO !iBranch + + CASE(4) ! 2Sigma -> 2Sigma + + ! --- computing Hoenl-London factors for 2Sigma->2Sigma transitions for diatomic molecules + DO k = 0, 500 + ! --- Branch 01: R1 branch + j_upper = REAL(k + 1.) + j_lower = REAL(k ) + HoenlLondon_2s2s(k,1) = (j_lower + 1.) * (j_lower + 2.) / (2. * j_lower + 3.) + ! --- Branch 02: R2 branch + j_upper = REAL(k + 1.) + j_lower = REAL(k ) + HoenlLondon_2s2s(k,2) = j_lower * (j_lower + 1.) / (2. * j_lower + 1.) + ! --- Branch 03: P1 branch + j_upper = REAL(k - 1.) + j_lower = REAL(k ) + HoenlLondon_2s2s(k,3) = j_lower * (j_lower - 1.) / (2. * j_lower - 1.) + ! --- Branch 04: P2 branch + j_upper = REAL(k - 1.) + j_lower = REAL(k ) + HoenlLondon_2s2s(k,4) = j_lower * (j_lower + 1.) / (2. * j_lower + 1.) + ! --- Branch 05: RG21 branch + j_upper = REAL(k + 1.) + j_lower = REAL(k ) + HoenlLondon_2s2s(k,5) = j_lower / ( (2. * j_lower - 1.) * (2. * j_lower + 1.) ) + ! --- Branch 06: RQ21 Satelliten-Zweig + j_upper = REAL(k - 1.) + j_lower = REAL(k ) + HoenlLondon_2s2s(k,6) = (j_lower + 1.) / ( (2. * j_lower + 1.) * (2. * j_lower + 3.) ) + END DO + + Lambda_upper = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17) + Lambda_lower = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),17) + Y_upper = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),16) / Bv_upper + Y_lower = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),16) / Bv_lower + + etot = 0.0 + !PRINT*, kmax + DO iBranch = 1, 6 + DO k = 0, kmax + j_upper = REAL(k + Deltak_upper_2s2s(iBranch)) + j_lower = REAL(k + Deltak_lower_2s2s(iBranch)) + + IF((iBranch .EQ. 1) .OR. (iBranch .EQ. 3)) THEN + F_upper = Bv_upper * ( (j_upper+0.5)**2 - Lambda_upper**2 - .5 * SQRT(4. * (j_upper+0.5)**2 & + + Y_upper * (Y_upper-4.) * Lambda_upper**2) ) - Dv_upper * (j_upper + 0.)**4 + F_lower = Bv_lower * ( (j_lower+0.5)**2 - Lambda_lower**2 - .5 * SQRT(4. * (j_lower+0.5)**2 & + + Y_lower * (Y_lower-4.) * Lambda_lower**2) ) - Dv_lower * (j_lower + 0.)**4 + ELSEIF ((iBranch .EQ. 2) .OR. (iBranch .EQ. 4)) THEN + F_upper = Bv_upper * ( (j_upper+0.5)**2 - Lambda_upper**2 + .5 * SQRT(4. * (j_upper+0.5)**2 & + + Y_upper * (Y_upper-4.) * Lambda_upper**2) ) - Dv_upper * (j_upper + 1.)**4 + F_lower = Bv_lower * ( (j_lower+0.5)**2 - Lambda_lower**2 + .5 * SQRT(4. * (j_lower+0.5)**2 & + + Y_lower * (Y_lower-4.) * Lambda_lower**2) ) - Dv_lower * (j_lower + 1.)**4 + ELSEIF (iBranch .EQ. 5) THEN + F_upper = Bv_upper * ( (j_upper+0.5)**2 - Lambda_upper**2 + .5 * SQRT(4. * (j_upper+0.5)**2 & + + Y_upper * (Y_upper-4.) * Lambda_upper**2) ) - Dv_upper * (j_upper + 1.)**4 + F_lower = Bv_lower * ( (j_lower+0.5)**2 - Lambda_lower**2 - .5 * SQRT(4. * (j_lower+0.5)**2 & + + Y_lower * (Y_lower-4.) * Lambda_lower**2) ) - Dv_lower * (j_lower + 0.)**4 + ELSEIF (iBranch .EQ. 6) THEN + F_upper = Bv_upper * ( (j_upper+0.5)**2 - Lambda_upper**2 - .5 * SQRT(4. * (j_upper+0.5)**2 & + + Y_upper * (Y_upper-4.) * Lambda_upper**2) ) - Dv_upper * (j_upper + 0.)**4 + F_lower = Bv_lower * ( (j_lower+0.5)**2 - Lambda_lower**2 + .5 * SQRT(4. * (j_lower+0.5)**2 & + + Y_lower * (Y_lower-4.) * Lambda_lower**2) ) - Dv_lower * (j_lower + 1.)**4 + END IF + + nubar = nubar0 + (F_upper - F_lower) / (100.*PlanckConst*c) + r2 = EXP( (F_upper-F_lower) / (BoltzmannConst*RadiationInput(iSpec)%Trot) ) * r1 + + ! --- evaluate the alternation factor for homocuclear molecules + IF(SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),12) .EQ. 0.0) THEN + AlternationFactor = 1.0 + ELSE + AlternationFactor = 1.0 + (-1.0)**NINT(j_lower & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),12)) & + / (2.0*SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),11) + 1.0) !Radiation: kexp=INT(jl+altnat(uplev)+0.1) + END IF + + eps = 1.0E16 * AlternationFactor * HoenlLondon_2s2s(k,iBranch) * (nubar**2 * a0e)**2 * cint2 & + * EXP(-(cint1 + (Bv_upper * j_upper * (j_upper + 1.)) / RadiationInput(iSpec)%Trot) / BoltzmannConst) + abstot = (nubar**(-5)) * (r2 - 1.0) * eps / (2.E10 * PlanckConst * c**2) + etot = etot + eps + + ! --- calculate line profile and add radiative energy to emission + IF(eps .GE. 1.0E-25) THEN + CALL Radiation_Molecular_Transition_Line_Profile(Radiation_Profile, nubar, Voigt_int, Voigt_int_distmax, & + epsilon_mol, epsilon_iSpec, eps, Radiation_Absorption_spec, abs_iSpec, abstot, iElem) + END IF + END DO ! k + END DO ! iBranch + + CASE(5) ! 2Pi -> 2Pi + + ! --- computing Hoenl-London factors for 2Pi->2Pi transitions for diatomic molecules + DO k = 3, 500 + ! --- Branch 01: P1 branch + j_upper = REAL(k - 1.) + .5 + j_lower = REAL(k ) + .5 + HoenlLondon_2p2p(k,1) = (j_lower-1.5) * (j_lower+1.5) / (4.*j_lower*ckovacs(j_upper-1.0,+1.0) & + * ckovacs(j_lower,+1.) ) * (ukovacs(j_upper-1.,+1.) * ukovacs(j_lower,+1.) + 4. * (j_lower-.5) * (j_lower+.5 ) ) + ! --- Branch 02: Q1 branch + j_upper = REAL(k ) + .5 + j_lower = REAL(k ) + .5 + HoenlLondon_2p2p(k,2) = (j_lower+.5) / (2. * j_lower*(j_lower+1.) * ckovacs(j_upper,+1.) * ckovacs(j_lower,+1.) ) & + * ( 1.5 * ukovacs(j_upper,+1.) * ukovacs(j_lower,+1.) + 2.*(j_lower-0.5 ) * (j_lower+1.5) )**2 + ! --- Branch 03: R1 branch + j_upper = REAL(k + 1.) + .5 + j_lower = REAL(k ) + .5 + HoenlLondon_2p2p(k,3) = (j_lower-.5) * (j_lower+2.5) / (4. * (j_lower+1.) * ckovacs(j_upper+1.,+1.) & + * ckovacs(j_lower,+1.) ) * (ukovacs(j_upper+1.,+1.) * ukovacs(j_lower,+1.) + 4. * (j_lower+.5) * (j_lower+1.5) )**2 + ! --- Branch 04: QP21 branch + j_upper = REAL(k ) + .5 + j_lower = REAL(k - 1.) + .5 + HoenlLondon_2p2p(k,4) = (j_lower-1.5) * (j_lower+1.5) / (4. * j_lower * ckovacs(j_upper-1.,-1.) & + * ckovacs(j_lower,+1.) ) * (ukovacs(j_upper-1.,-1.) * ukovacs(j_lower,+1.) - 4. * (j_lower-0.5) * (j_lower+0.5) )**2 + ! --- Branch 05: RQ21 branch + j_upper = REAL(k ) + .5 + j_lower = REAL(k ) + .5 + HoenlLondon_2p2p(k,5) = (j_lower + 0.5) / (2. * j_lower * (j_lower+1.) * ckovacs(j_upper,-1.) & + * ckovacs(j_lower,+1.) ) * (1.5*ukovacs(j_upper,-1.) * ukovacs(j_lower,+1.) - 2. * (j_lower-.5) * (j_lower+1.5) )**2 + ! --- Branch 06: SR21 branch + j_upper = REAL(k + 1.) + .5 + j_lower = REAL(k ) + .5 + HoenlLondon_2p2p(k,6) = (j_lower-.5) * (j_lower+2.5) / (4. * (j_lower+1.) * ckovacs(j_upper+1.,-1.) & + * ckovacs(j_lower,+1.) ) * (ukovacs(j_upper+1.,-1.) * ukovacs(j_lower,+1.) - 4. * (j_lower+0.5) * (j_lower+1.5) )**2 + ! --- Branch 07: OP12 branch + j_upper = REAL(k - 1.) + .5 + j_lower = REAL(k ) + .5 + HoenlLondon_2p2p(k,7) = (j_lower-1.5) * (j_lower+1.5) / (4. * j_lower* ckovacs(j_upper-1.,+1.) & + * ckovacs(j_lower,-1.) ) * (ukovacs(j_upper-1.,+1.) * ukovacs(j_lower,-1.) - 4. * (j_lower-0.5) * (j_lower+0.5) )**2 + ! --- Branch 08: PQ12 branch + j_upper = REAL(k ) + .5 + j_lower = REAL(k ) + .5 + HoenlLondon_2p2p(k,8) = (j_lower+0.5) / (2. * j_lower * (j_lower+1.) * ckovacs(j_upper,+1.) * ckovacs(j_lower,-1.) ) & + * (1.5 * ukovacs(j_upper,+1.) * ukovacs(j_lower,-1.) - 2. * (j_lower-.5) * (j_lower+ 1.5) )**2 + ! --- Branch 09: RQ12 branch + j_upper = REAL(k + 1.) + .5 + j_lower = REAL(k ) + .5 + HoenlLondon_2p2p(k,9) = (j_lower-.5) * (j_lower+2.5) / (4. * (j_lower+1.) * ckovacs(j_upper+1.,+1.) & + * ckovacs(j_lower,-1.) ) * (ukovacs(j_upper+1.,+1.) * ukovacs(j_lower,-1.)- 4. * (j_lower+.5) * (j_lower+1.5) )**2 + ! --- Branch 10: P2 branch + j_upper = REAL(k - 1.) + .5 + j_lower = REAL(k ) + .5 + HoenlLondon_2p2p(k,10) = (j_lower-1.5) * (j_lower+1.5) / (4. * j_lower * ckovacs(j_upper-1.,-1.) & + * ckovacs(j_lower,-1.) ) * (ukovacs(j_upper-1.,-1.) * ukovacs(j_lower,-1.) + 4. * (j_lower-.5) * (j_lower+.5) )**2 + ! --- Branch 11: Q2 branch + j_upper = REAL(k ) + .5 + j_lower = REAL(k ) + .5 + HoenlLondon_2p2p(k,11) = (j_lower+.5) / (2. * j_lower * (j_lower+1.) * ckovacs(j_upper,-1.) * ckovacs(j_lower,-1.) ) & + * (1.5 * ukovacs(j_upper,-1.) * ukovacs(j_lower,-1.) + 2. * (j_lower-.5) * (j_lower+1.5) )**2 + ! --- Branch 12: R2 branch + j_upper = REAL(k + 1.) + .5 + j_lower = REAL(k ) + .5 + HoenlLondon_2p2p(k,12) = (j_lower-.5) * (j_lower+2.5) / (4. * (j_lower+1.) * ckovacs(j_upper+1.,-1.) & + * ckovacs(j_lower,-1.) ) * (ukovacs(j_upper+1.,-1.) * ukovacs(j_lower,-1.) + 4. * (j_lower-.5) * (j_lower+1.5) )**2 + END DO + + Lambda_upper = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17) + Lambda_lower = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),17) + Y_upper = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),16) / Bv_upper + Y_lower = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),16) / Bv_lower + + etot = 0.0 + + DO iBranch = 1, 12 + DO k = 3, kmax + j_upper = REAL(k + Deltak_upper_2p2p(iBranch)) + .5 + j_lower = REAL(k + Deltak_lower_2p2p(iBranch)) + .5 + + IF((iBranch .EQ. 1) .OR. (iBranch .EQ. 2) .OR. (iBranch .EQ. 3)) THEN + F_upper = Bv_upper * ( (j_upper+0.5)**2 - Lambda_upper**2 - 0.5 * SQRT(4. * (j_upper+0.5)**2 & + + Y_upper * (Y_upper-4.) * Lambda_upper**2) ) - Dv_upper * (j_upper + 0.)**4 + F_lower = Bv_lower * ( (j_lower+0.5)**2 - Lambda_lower**2 - 0.5 * SQRT(4. * (j_lower+0.5)**2 & + + Y_lower * (Y_lower-4.) * Lambda_lower**2) ) - Dv_lower * (j_lower + 0.)**4 + ELSEIF ((iBranch .EQ. 4) .OR. (iBranch .EQ. 5) .OR. (iBranch .EQ. 6)) THEN + F_upper = Bv_upper * ( (j_upper+0.5)**2 - Lambda_upper**2 + 0.5 * SQRT(4. * (j_upper+0.5)**2 & + + Y_upper * (Y_upper-4.) * Lambda_upper**2) ) - Dv_upper * (j_upper + 1.)**4 + F_lower = Bv_lower * ( (j_lower+0.5)**2 - Lambda_lower**2 - 0.5 * SQRT(4. * (j_lower+0.5)**2 & + + Y_lower * (Y_lower-4.) * Lambda_lower**2) ) - Dv_lower * (j_lower + 0.)**4 + ELSEIF ((iBranch .EQ. 7) .OR. (iBranch .EQ. 8) .OR. (iBranch .EQ. 9)) THEN + F_upper = Bv_upper * ( (j_upper+0.5)**2 - Lambda_upper**2 - 0.5 * SQRT(4. * (j_upper+0.5)**2 & + + Y_upper * (Y_upper-4.) * Lambda_upper**2) ) - Dv_upper * (j_upper + 0.)**4 + F_lower = Bv_lower * ( (j_lower+0.5)**2 - Lambda_lower**2 + 0.5 * SQRT(4. * (j_lower+0.5)**2 & + + Y_lower * (Y_lower-4.) * Lambda_lower**2) ) - Dv_lower * (j_lower + 1.)**4 + ELSEIF ((iBranch .EQ. 10) .OR. (iBranch .EQ. 11) .OR. (iBranch .EQ. 12)) THEN + F_upper = Bv_upper * ( (j_upper+0.5)**2 - Lambda_upper**2 + 0.5 * SQRT(4. * (j_upper+0.5)**2 & + + Y_upper * (Y_upper-4.) * Lambda_upper**2) ) - Dv_upper * (j_upper + 1.)**4 + F_lower = Bv_lower * ( (j_lower+0.5)**2 - Lambda_lower**2 + 0.5 * SQRT(4. * (j_lower+0.5)**2 & + + Y_lower * (Y_lower-4.) * Lambda_lower**2) ) - Dv_lower * (j_lower + 1.)**4 + END IF + + nubar = nubar0 + (F_upper - F_lower) / (100.*PlanckConst*c) + r2 = EXP( (F_upper-F_lower) / (BoltzmannConst*RadiationInput(iSpec)%Trot) ) * r1 + + ! --- evaluate the alternation factor for homocuclear molecules + IF(SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),12) .EQ. 0.0) THEN + AlternationFactor = 1.0 + ELSE + AlternationFactor = 1.0 + (-1.0)**NINT(j_lower & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),12)) & + / (2.0*SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),11) + 1.0) !Radiation: kexp=INT(jl+altnat(uplev)+0.1) + END IF + + eps = 1.0E16 * AlternationFactor * HoenlLondon_2p2p(k,iBranch) * (nubar**2 * a0e)**2 * cint2 & + * EXP(-(cint1 + (Bv_upper * j_upper * (j_upper + 1.)) / RadiationInput(iSpec)%Trot) / BoltzmannConst) * 0.66 ! TODO: y 0.66? + abstot = (nubar**(-5)) * (r2 - 1.0) * eps / (2.E10 * PlanckConst * c**2) + etot = etot + eps + + ! --- calculate line profile and add radiative energy to emission + IF(eps .GE. 1.0E-25) THEN + CALL Radiation_Molecular_Transition_Line_Profile(Radiation_Profile, nubar, Voigt_int, Voigt_int_distmax, & + epsilon_mol, epsilon_iSpec, eps, Radiation_Absorption_spec, abs_iSpec, abstot, iElem) + END IF + END DO ! k + END DO ! iBranch + + CASE(6) ! 3Pi -> 3Pi + + ! --- computing Hoenl-London factors for 3Pi->3Pi transitions for diatomic molecules + DO k = 0, 500 + ! --- Branch 01: R1 branch + j_upper = REAL(k + 1.) + 1. + j_lower = REAL(k ) + 1. + HoenlLondon_3p3p(k,1) = (j_lower + 1.) * (j_lower - 1.) / (3. * j_lower) + ! --- Branch 02: P1 branch + j_upper = REAL(k - 1.) + 1. + j_lower = REAL(k ) + 1. + HoenlLondon_3p3p(k,2) = j_lower * (j_lower + 2.) / (3. * (j_lower + 1.)) + ! --- Branch 03: R2 branch + j_upper = REAL(k + 1.) + 1. + j_lower = REAL(k ) + 1. + HoenlLondon_3p3p(k,3) = (j_lower + 1.) * (j_lower - 1.) / (3. * j_lower) + ! --- Branch 04: Q2 branch + j_upper = REAL(k ) + 1. + j_lower = REAL(k ) + 1. + HoenlLondon_3p3p(k,4) = (2. * j_lower + 1.) / (3. * j_lower * (j_lower + 1.)) + ! --- Branch 05: P2 branch + j_upper = REAL(k - 1.) + 1. + j_lower = REAL(k ) + 1. + HoenlLondon_3p3p(k,5) = j_lower * (j_lower + 2.) / (3. * (j_lower + 1.)) + ! --- Branch 06: R3 branch + j_upper = REAL(k + 1.) + 1. + j_lower = REAL(k ) + 1. + HoenlLondon_3p3p(k,6) = (j_lower + 1.) * (j_lower - 1.) / (3. * j_lower) + ! --- Branch 07: Q3 branch + j_upper = REAL(k ) + 1. + j_lower = REAL(k ) + 1. + HoenlLondon_3p3p(k,7) = (2. * j_lower + 1.) / (3. * j_lower * (j_lower + 1.)) + ! --- Branch 08: P3 branch + j_upper = REAL(k - 1.) + 1. + j_lower = REAL(k ) + 1. + HoenlLondon_3p3p(k,8) = j_lower * (j_lower + 2.) / (3. * (j_lower + 1.)) + END DO + + Lambda_upper = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),17) + Lambda_lower = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),17) + Y_upper = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),16) / Bv_upper + Y_lower = SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),16) / Bv_lower + + etot = 0.0 + + DO iBranch = 1, 8 + DO k = 0, kmax + j_upper = REAL(k + Deltak_upper_3p3p(iBranch)) + 1. + j_lower = REAL(k + Deltak_lower_3p3p(iBranch)) + 1. + Z1_upper = Lambda_upper**2 * Y_upper * (Y_upper-4.) + 4./3. + 4. * j_upper * (j_upper + 1.) + Z1_lower = Lambda_lower**2 * Y_lower * (Y_lower-4.) + 4./3. + 4. * j_lower * (j_lower + 1.) + Z2_upper = (Lambda_upper**2 * Y_upper * (Y_upper-1.) - 4./9. - 2. * j_upper * (j_upper + 1.)) / (3.*Z1_upper) ! TODO: + or - 4/9? + Z2_lower = (Lambda_lower**2 * Y_lower * (Y_lower-1.) - 4./9. - 2. * j_lower * (j_lower + 1.)) / (3.*Z1_lower) ! TODO: + or - 4/9? + + IF((iBranch .EQ. 1) .OR. (iBranch .EQ. 2)) THEN + F_upper = Bv_upper * (j_upper * (j_upper + 1.) - SQRT(Z1_upper) - 2. * Z2_upper) - Dv_upper * (j_upper - 0.5)**4 + F_lower = Bv_lower * (j_lower * (j_lower + 1.) - SQRT(Z1_lower) - 2. * Z2_lower) - Dv_lower * (j_lower - 0.5)**4 + ELSEIF ((iBranch .EQ. 3) .OR. (iBranch .EQ. 4) .OR. (iBranch .EQ. 5)) THEN + F_upper = Bv_upper * (j_upper * (j_upper + 1.) + 4. * Z2_upper) - Dv_upper * (j_upper + 0.5)**4 + F_lower = Bv_lower * (j_lower * (j_lower + 1.) + 4. * Z2_lower) - Dv_lower * (j_lower + 0.5)**4 + ELSEIF ((iBranch .EQ. 6) .OR. (iBranch .EQ. 7) .OR. (iBranch .EQ. 8)) THEN + F_upper = Bv_upper * (j_upper * (j_upper + 1.) + SQRT(Z1_upper) - 2. * Z2_upper) - Dv_upper * (j_upper + 1.5)**4 + F_lower = Bv_lower * (j_lower * (j_lower + 1.) + SQRT(Z1_lower) - 2. * Z2_lower) - Dv_lower * (j_lower + 1.5)**4 + END IF + nubar = nubar0 + (F_upper - F_lower) / (100.*PlanckConst*c) + r2 = EXP( (F_upper-F_lower) / (BoltzmannConst*RadiationInput(iSpec)%Trot) ) * r1 + + ! --- evaluate the alternation factor for homocuclear molecules + IF(SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),12) .EQ. 0.0) THEN + AlternationFactor = 1.0 + ELSE + AlternationFactor = 1.0 + (-1.0)**NINT(j_lower & + + SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,1),12)) & + / (2.0*SpeciesRadiation(iSpec)%EnergyLevelProperties(SpeciesRadiation(iSpec)%BandProperties(iBand,2),11) + 1.0) !Radiation: kexp=INT(jl+altnat(uplev)+0.1) + END IF + + eps = 1.0E16 * AlternationFactor * HoenlLondon_3p3p(k,iBranch) * (nubar**2 * a0e)**2 * cint2 & + * EXP(-(cint1 + (Bv_upper * j_upper * (j_upper + 1.)) / RadiationInput(iSpec)%Trot) / BoltzmannConst) + abstot = (nubar**(-5)) * (r2 - 1.0) * eps / (2.E10 * PlanckConst * c**2) + + etot = etot + eps + + ! --- calculate line profile and add radiative energy to emission + IF(eps .GE. 1.0E-25) THEN + CALL Radiation_Molecular_Transition_Line_Profile(Radiation_Profile, nubar, Voigt_int, Voigt_int_distmax, & + epsilon_mol, epsilon_iSpec, eps, Radiation_Absorption_spec, abs_iSpec, abstot, iElem) + END IF + + END DO !k + + END DO ! iBranch + + CASE DEFAULT + CALL abort(& + __STAMP__& + ,' ERROR: Radiation transition type is not implemented! (unknown case)') + END SELECT + + END DO + + END DO + + ! hilf = LEN_TRIM(RadiationInput(iSpec)%RadiationSpectraFileName) + ! RadiationInput(iSpec)%RadiationSpectraFileName = RadiationInput(iSpec)%RadiationSpectraFileName(1:hilf-4) + ! WRITE(*,*) '*** CALCULATED ', TRIM(RadiationInput(iSpec)%RadiationSpectraFileName), ' ***' + END IF + + TempOut_Em = 0.0 + TempOut_Abs = 0.0 + DO iWave=1, RadiationParameter%WaveLenDiscr + iWaveCoarse = INT((iWave-1)/RadiationParameter%WaveLenReductionFactor) + 1 + IF (iWaveCoarse.GT.RadiationParameter%WaveLenDiscrCoarse) iWaveCoarse = RadiationParameter%WaveLenDiscrCoarse + TempOut_Em = TempOut_Em + 4.*Pi*epsilon_iSpec(iWave)*RadiationParameter%WaveLenIncr + TempOut_Abs = TempOut_Abs + abs_iSpec(iWave)*RadiationParameter%WaveLenIncr + Radiation_Absorption_SpeciesWave(iWaveCoarse, iSpec) = Radiation_Absorption_SpeciesWave(iWaveCoarse, iSpec) + abs_iSpec(iWave)*RadiationParameter%WaveLenIncr + END DO + Radiation_ElemEnergy_Species(iSpec,iElem,1) = TempOut_Em + Radiation_ElemEnergy_Species(iSpec,iElem,2) = TempOut_Abs + + END DO + + DO iWave = 1, RadiationParameter%WaveLenDiscr + iWaveCoarse = INT((iWave-1)/RadiationParameter%WaveLenReductionFactor) + 1 + IF (iWaveCoarse.GT.RadiationParameter%WaveLenDiscrCoarse) iWaveCoarse = RadiationParameter%WaveLenDiscrCoarse + Radiation_Emission_spec(iWaveCoarse,iElem) = Radiation_Emission_spec(iWaveCoarse,iElem) + epsilon_mol(iWave)/RadiationParameter%WaveLenReductionFactor + END DO + +! --- add contribution to total emission + em_mol = epsilon_mol(1) * RadiationParameter%WaveLenIncr + DO i=2, RadiationParameter%WaveLenDiscr + em_mol = em_mol + epsilon_mol(i) * RadiationParameter%WaveLenIncr + END DO + + + ! WRITE(*,*) '*** MOLECULAR BOUND-BOUND RADIATION SUCCESSFULLY DONE***' + ! WRITE(*,*) '' + +END SUBROUTINE radiation_molecules + + + + +REAL FUNCTION ukovacs(rj, dlam) +!=================================================================================================================================== +! function of kovacs to derive the Hoenl-London factors +!=================================================================================================================================== +! MODULES + +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + REAL, INTENT(IN) :: rj, dlam +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +!=================================================================================================================================== + + ukovacs = 2. * (rj + dlam + .5) + RETURN + +END FUNCTION ukovacs + + + + +REAL FUNCTION ckovacs(rj, dlam) +!=================================================================================================================================== +! function of kovacs to derive the Hoenl-London factors +!=================================================================================================================================== +! MODULES + +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + REAL, INTENT(IN) :: rj, dlam +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +!=================================================================================================================================== + + ckovacs = 4. * (rj + .5) * (rj + dlam + .5) + RETURN + +END FUNCTION ckovacs + + + + +SUBROUTINE Radiation_Molecular_Transition_Line_Profile(Radiation_Profile, nubar, Voigt_int, Voigt_int_distmax, & + epsilon_mol, epsilon_iSpec, eps, Radiation_Absorption_spec, abs_iSpec, abstot, iElem) +!=================================================================================================================================== +! calculates emission profile functions and adds radiative energy to emission array +!=================================================================================================================================== +! MODULES + USE MOD_Globals + USE MOD_Radiation_Vars, ONLY : RadiationParameter + USE MOD_Mesh_Tools, ONLY : GetGlobalElemID +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + REAL, INTENT(INOUT) :: Radiation_Profile(:), epsilon_mol(:), epsilon_iSpec(:), Radiation_Absorption_spec(:,:), & + abs_iSpec(:) + REAL, INTENT(IN) :: nubar, Voigt_int_distmax, eps, abstot,Voigt_int(-1001:1001) + INTEGER, INTENT(IN) :: iElem +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + INTEGER :: startwavelength_int, endwavelength_int, i, iWave, iWaveCoarse + LOGICAL :: add_radline +!=================================================================================================================================== + +! --- determination of indices for first and last entry of Voigt-profiles on wavelength axis + startwavelength_int = MAX(1, INT(((1./(100.*nubar)) - Voigt_int_distmax - RadiationParameter%MinWaveLen) & + / RadiationParameter%WaveLenIncr) + 1) + endwavelength_int = MIN(RadiationParameter%WaveLenDiscr, INT(((1./(100.*nubar)) + Voigt_int_distmax & + - RadiationParameter%MinWaveLen) / RadiationParameter%WaveLenIncr) + 1) + + add_radline = .FALSE. + + IF ( (startwavelength_int .LT. endwavelength_int) .AND. & + (((1./(100.*nubar))+Voigt_int_distmax) .GT. RadiationParameter%MinWaveLen) .AND. & + (((1./(100.*nubar))-Voigt_int_distmax) .LT. RadiationParameter%MaxWaveLen)) THEN +! IF ( (startwavelength_int .LT. endwavelength_int) .AND. & +! (((1./(100.*nubar))+Voigt_int_distmax) .GT. RadiationParameter%MinWaveLen) ) THEN + + add_radline = .TRUE. + + ! --- determine transition lines of previous computed Voigt-profiles + CALL Radiation_Voigt_wavelength_interpolation(Voigt_int, Voigt_int_distmax, (1./(100.*nubar)), & + Radiation_Profile, startwavelength_int, endwavelength_int) + + IF (add_radline) THEN + +! istart = MIN(istart,startwavelength_int) ! TODO: ??? +! iend = MAX(iend, endwavelength_int) + + ! --- add radiative energy to emission + DO i=0 , (endwavelength_int-startwavelength_int + 0) + epsilon_iSpec(startwavelength_int+i) & + = epsilon_iSpec(startwavelength_int+i) + MAX(0.0,eps)/1.E10 * Radiation_Profile(startwavelength_int+i) + epsilon_mol(startwavelength_int+i) & + = epsilon_mol(startwavelength_int+i) + MAX(0.0,eps)/1.E10 * Radiation_Profile(startwavelength_int+i) + abs_iSpec(startwavelength_int+i) & + = abs_iSpec(startwavelength_int+i)+MAX(0.0,abstot)/1.E10*Radiation_Profile(startwavelength_int+i) + iWave = startwavelength_int+i + iWaveCoarse = INT((iWave-1)/RadiationParameter%WaveLenReductionFactor) + 1 + IF (iWaveCoarse.GT.RadiationParameter%WaveLenDiscrCoarse) iWaveCoarse = RadiationParameter%WaveLenDiscrCoarse + Radiation_Absorption_spec(iWaveCoarse,GetGlobalElemID(iElem)) & + = Radiation_Absorption_spec(iWaveCoarse,GetGlobalElemID(iElem))+MAX(0.0,abstot)/1.E10*Radiation_Profile(iWave)/RadiationParameter%WaveLenReductionFactor + END DO + + END IF + + END IF + +END SUBROUTINE Radiation_Molecular_Transition_Line_Profile + + + + +SUBROUTINE Radiation_Voigt_wavelength_interpolation(Voigt_int, Voigt_int_distmax, centerwavelength, & + Radiation_Profile, startwavelength_int, endwavelength_int) +!=================================================================================================================================== +! distributes transition lines with precomputed integrated Voigt-profiles (Voigt_int) +!=================================================================================================================================== +! MODULES + USE MOD_Globals + USE MOD_Radiation_Vars, ONLY : RadiationParameter +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + REAL, INTENT(IN) :: Voigt_int(-1001:1001), centerwavelength, Voigt_int_distmax + ! TODO Voigt_int_nmax in Voigt_int(:) + REAL, INTENT(INOUT) :: Radiation_Profile(:) + INTEGER, INTENT(INOUT) :: startwavelength_int, endwavelength_int +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + INTEGER, PARAMETER :: Voigt_int_nmax = 1001 + INTEGER :: i!, width_int + REAL :: startvalue, Voigt_int_value, Voigt_int_value_old + REAL :: weighting_int_left, weighting_int_right + INTEGER :: index_left,index_right + !REAL, ALLOCATABLE :: help_Radiation_Profile(:) +!=================================================================================================================================== + +! --- extrapolation of left point + startvalue = Voigt_int(-Voigt_int_nmax) & + - (Voigt_int(-Voigt_int_nmax+1)-Voigt_int(-Voigt_int_nmax))/RadiationParameter%WaveLenIncr & + * (centerwavelength - Voigt_int_distmax - RadiationParameter%WaveLen(startwavelength_int)) + IF (startvalue .LT. 0.0) startvalue = 0.0 + + +! --- determination of number of wavelength array indices within the corresponding Voigt profile width + +! width_int = endwavelength_int - startwavelength_int + +! IF (width_int .EQ. 0.0) THEN +! WRITE(*,'(A,F8.4,A)') 'Warning: line at ', centerwavelength*1.E9, & +! 'nm is neglected due to a too small wavelength discretization' +! END IF + +! --- determination of transition lines + + Radiation_Profile(startwavelength_int) = startvalue +! Radiation_Profile(endwavelength_int+1) = 1.0 + + Voigt_int_value_old = 0.0!startvalue + Voigt_int_value = 0.0 + + DO i=1, (endwavelength_int-startwavelength_int) + + index_left = INT(SIGN(ABS((RadiationParameter%WaveLen(startwavelength_int+i)-centerwavelength)) & + / (Voigt_int_distmax/REAL(Voigt_int_nmax)), & + RadiationParameter%WaveLen(startwavelength_int+i)-centerwavelength)) + + IF ((RadiationParameter%WaveLen(startwavelength_int+i)-centerwavelength).LT.0.0) THEN + index_right = index_left + index_left = index_left - 1 + ELSE + index_right = index_left + 1 + END IF + + IF(index_right.GT.Voigt_int_nmax) CYCLE +! IF(index_left.LT.(-Voigt_int_nmax)) CYCLE + + weighting_int_left = 1. - ABS(REAL(index_left)-((RadiationParameter%WaveLen(startwavelength_int+i)-centerwavelength) & + / (Voigt_int_distmax/REAL(Voigt_int_nmax)))) + weighting_int_right = 1. - weighting_int_left + + Voigt_int_value = weighting_int_left * Voigt_int(index_left) + weighting_int_right * Voigt_int(index_right) + + Radiation_Profile(startwavelength_int + i) = Voigt_int_value - Voigt_int_value_old + + Voigt_int_value_old = Voigt_int_value + + END DO + +! DO i=1, width_int+1 + DO i=1, (endwavelength_int-startwavelength_int) + Radiation_Profile(startwavelength_int+i) = Radiation_Profile(startwavelength_int+i) / RadiationParameter%WaveLenIncr + END DO + +END SUBROUTINE Radiation_Voigt_wavelength_interpolation + + + + +END MODULE MOD_Radiation_Molecules diff --git a/src/radiation/radiation_solver/radiation_readin.f90 b/src/radiation/radiation_solver/radiation_readin.f90 new file mode 100644 index 000000000..94296f3f4 --- /dev/null +++ b/src/radiation/radiation_solver/radiation_readin.f90 @@ -0,0 +1,279 @@ +!================================================================================================================================== +! Copyright (c) 2010 - 2019 Prof. Claus-Dieter Munz and Prof. Stefanos Fasoulas +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_Radiation_ReadIn +!=================================================================================================================================== +! Module for Radiation +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE + +INTERFACE Radiation_readin_atoms + MODULE PROCEDURE Radiation_readin_atoms +END INTERFACE + +INTERFACE Radiation_readin_molecules + MODULE PROCEDURE Radiation_readin_molecules +END INTERFACE + +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! Private Part --------------------------------------------------------------------------------------------------------------------- +! Public Part ---------------------------------------------------------------------------------------------------------------------- +PUBLIC :: Radiation_readin_atoms, Radiation_readin_molecules +!=================================================================================================================================== + +CONTAINS + + +SUBROUTINE Radiation_readin_atoms(iSpec) +!=================================================================================================================================== +! Reads-in species constants for atomic radiation +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Globals_Vars, ONLY : PlanckConst, c +USE MOD_Radiation_Vars, ONLY : SpeciesRadiation, RadiationInput +USE MOD_ReadInTools +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + INTEGER, INTENT(IN) :: iSpec +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + CHARACTER(32) :: hilf + INTEGER :: errtemp, iLine, iLevel, EnLevelIndex, NumOfLevels + REAL :: dump +!=================================================================================================================================== + WRITE(UNIT=hilf,FMT='(I0)') iSpec + RadiationInput(iSpec)%RadiationSpectraFileName = GETSTR('Radiation-Species'//TRIM(hilf)//'-SpectraFileName','none') + IF (RadiationInput(iSpec)%RadiationSpectraFileName.EQ.'none') THEN + SpeciesRadiation(iSpec)%nLevels = 0 + SpeciesRadiation(iSpec)%nLines = 0 + ! STOP + END IF + + IF (RadiationInput(iSpec)%RadiationSpectraFileName.NE.'none') THEN + OPEN( UNIT= 42, file = RadiationInput(iSpec)%RadiationSpectraFileName, status = 'old', form = 'formatted') + errtemp=0 + READ(42,*,IOSTAT = errtemp) SpeciesRadiation(iSpec)%nLevels + ! ALLOCATE(SpeciesRadiation(iSpec)%Level(SpeciesRadiation(iSpec)%nLevels,5)) + NumOfLevels= 0 + DO iLevel =1, SpeciesRadiation(iSpec)%nLevels + READ(42,*,IOSTAT = errtemp) dump,dump, EnLevelIndex, dump, dump + NumOfLevels = MAX(NumOfLevels, EnLevelIndex) + END DO + REWIND(42) + READ(42,*,IOSTAT = errtemp) dump + ALLOCATE(SpeciesRadiation(iSpec)%Level(NumOfLevels,5)) ! TODO change to max no of energy levels + SpeciesRadiation(iSpec)%Level = 0.0 + ALLOCATE(SpeciesRadiation(iSpec)%NumDensExc(SpeciesRadiation(iSpec)%nLevels)) + DO iLevel =1, SpeciesRadiation(iSpec)%nLevels + READ(42,*,IOSTAT = errtemp) SpeciesRadiation(iSpec)%Level(iLevel,1), SpeciesRadiation(iSpec)%Level(iLevel,2), & + EnLevelIndex, SpeciesRadiation(iSpec)%Level(iLevel,4), SpeciesRadiation(iSpec)%Level(iLevel,5) + SpeciesRadiation(iSpec)%Level(iLevel,2) = SpeciesRadiation(iSpec)%Level(iLevel,2)*PlanckConst*c*100. + SpeciesRadiation(iSpec)%Level(EnLevelIndex,3) = iLevel + IF (SpeciesRadiation(iSpec)%Level(iLevel,4) .EQ. 0.) SpeciesRadiation(iSpec)%Level(iLevel,4) = 3. + END DO + SWRITE(*,'(A6,I6,A17)') ' Found ',SpeciesRadiation(iSpec)%nLevels,' Level entries in File:' + SWRITE(*,*) RadiationInput(iSpec)%RadiationSpectraFileName + + READ(42,*,IOSTAT = errtemp) SpeciesRadiation(iSpec)%nLines + ALLOCATE(SpeciesRadiation(iSpec)%LinesReal(SpeciesRadiation(iSpec)%nLines,3)) + ALLOCATE(SpeciesRadiation(iSpec)%LinesInt(SpeciesRadiation(iSpec)%nLines,4)) + DO iLine =1, SpeciesRadiation(iSpec)%nLines + READ(42,*,IOSTAT = errtemp) SpeciesRadiation(iSpec)%LinesReal(iLine,1), SpeciesRadiation(iSpec)%LinesInt(iLine,1),& + SpeciesRadiation(iSpec)%LinesInt(iLine,2),& + SpeciesRadiation(iSpec)%LinesInt(iLine,3),SpeciesRadiation(iSpec)%LinesInt(iLine,4), & + SpeciesRadiation(iSpec)%LinesReal(iLine,2), & + SpeciesRadiation(iSpec)%LinesReal(iLine,3), dump + SpeciesRadiation(iSpec)%LinesReal(iLine,1) = SpeciesRadiation(iSpec)%LinesReal(iLine,1)*1.E-10 !in m instead of Angstrom + END DO + SWRITE(*,'(A6,I6,A17)') ' Found ',SpeciesRadiation(iSpec)%nLines,' Line entries in File:' + SWRITE(*,*) RadiationInput(iSpec)%RadiationSpectraFileName + + CLOSE(unit=42) + END IF +END SUBROUTINE Radiation_readin_atoms + + + + + +SUBROUTINE Radiation_readin_molecules(iSpec) +!=================================================================================================================================== +! Reads-in species constants for molecular radiation +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Globals_Vars, ONLY : PlanckConst, c +USE MOD_Radiation_Vars, ONLY : SpeciesRadiation, RadiationInput +USE MOD_ReadInTools +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES + INTEGER, INTENT(IN) :: iSpec +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + CHARACTER(66) :: hilf + INTEGER :: dump, length, errtemp, iLoop, i, charlen, numLines + REAL :: realdump +!=================================================================================================================================== + + WRITE(UNIT=hilf,FMT='(I0)') iSpec + RadiationInput(iSpec)%RadiationSpectraFileName = GETSTR('Radiation-Species'//TRIM(hilf)//'-SpectraFileName','none') + IF (RadiationInput(iSpec)%RadiationSpectraFileName.EQ.'none') THEN + SpeciesRadiation(iSpec)%nBands = 0 + ! STOP + END IF + + IF (RadiationInput(iSpec)%RadiationSpectraFileName.NE.'none') THEN + OPEN( UNIT= 304, file = RadiationInput(iSpec)%RadiationSpectraFileName, status = 'old', form = 'formatted') + errtemp=0 + + SpeciesRadiation(iSpec)%nBands = 0 + DO + READ(304,*,IOSTAT = errtemp) hilf + IF (errtemp.NE.0) EXIT + IF (hilf(1:5).EQ.'[band') SpeciesRadiation(iSpec)%nBands = SpeciesRadiation(iSpec)%nBands + 1 + END DO + REWIND(304) + ALLOCATE(SpeciesRadiation(iSpec)%BandName(SpeciesRadiation(iSpec)%nBands)) + ALLOCATE(SpeciesRadiation(iSpec)%NumMolecularTransitions(SpeciesRadiation(iSpec)%nBands)) + + READ(304,*,IOSTAT = errtemp) hilf + DO WHILE (hilf(1:7) .NE. '[Energy') + READ(304,*,IOSTAT = errtemp) hilf + END DO + READ(304,*,IOSTAT = errtemp) length, dump, dump, dump, dump + ALLOCATE(SpeciesRadiation(iSpec)%EnergyLevelName(length)) + DO iLoop=1, length + READ(304,*,IOSTAT = errtemp) hilf + DO WHILE (hilf(1:1).EQ.'c') + READ(304,*,IOSTAT = errtemp) hilf + END DO + SpeciesRadiation(iSpec)%EnergyLevelName(iLoop) = TRIM(hilf) + END DO + + ALLOCATE(SpeciesRadiation(iSpec)%BandProperties(SpeciesRadiation(iSpec)%nBands,4)) + DO iLoop=1, SpeciesRadiation(iSpec)%nBands + DO WHILE (hilf(1:5).NE.'[band') + READ(304,*,IOSTAT = errtemp) hilf + END DO + charlen = LEN_TRIM(hilf) + hilf(1:charlen-7) = hilf(7:charlen-1) + hilf(charlen-6:charlen) = ' ' + hilf=TRIM(hilf) + SpeciesRadiation(iSpec)%BandName(iLoop) = hilf + + READ(304,*,IOSTAT = errtemp) hilf + + READ(304,*,IOSTAT = errtemp) hilf + DO WHILE (hilf(1:1).EQ.'c') + READ(304,*,IOSTAT = errtemp) hilf + END DO + BACKSPACE(304) + READ(304,*,IOSTAT = errtemp) SpeciesRadiation(iSpec)%BandProperties(iLoop,1), & + SpeciesRadiation(iSpec)%BandProperties(iLoop,2), & + SpeciesRadiation(iSpec)%BandProperties(iLoop,3), realdump + SpeciesRadiation(iSpec)%BandProperties(iLoop,4) = NINT(realdump) + END DO + + ALLOCATE(SpeciesRadiation(iSpec)%EnergyLevelProperties(length,17)) + DO iLoop=1, length + REWIND(304) + DO WHILE (hilf .NE. '['//TRIM(SpeciesRadiation(iSpec)%EnergyLevelName(iLoop))//']') + READ(304,*,IOSTAT = errtemp) hilf + IF (hilf(1:1).EQ.'c') CYCLE + END DO + READ(304,*,IOSTAT = errtemp) hilf + i=0 + DO WHILE (i.NE.17) + READ(304,*,IOSTAT = errtemp) hilf + IF (hilf(1:1).EQ.'c') CYCLE + BACKSPACE(304) + i = i + 1 + READ(304,*,IOSTAT = errtemp) SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,i) + END DO + END DO + + DO iLoop=1, length + SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,15)=SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,15)*0.01 + SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,2)=SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,2)*PlanckConst*c*100. + SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,3)=SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,3)*PlanckConst*c*100. + SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,4)=SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,4)*PlanckConst*c*100. + SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,5)=SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,5)*PlanckConst*c*100. + SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,6)=SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,6)*PlanckConst*c*100. + SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,7)=SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,7)*PlanckConst*c*100. + SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,8)=SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,8)*PlanckConst*c*100. + SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,9)=SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,9)*PlanckConst*c*100. + SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,13)=SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,13) & + * PlanckConst*c*100. + SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,14)=SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,14) & + * PlanckConst*c*100. + + SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,16)=SpeciesRadiation(iSpec)%EnergyLevelProperties(iLoop,16) & + * PlanckConst*c*100. + END DO + + ALLOCATE(SpeciesRadiation(iSpec)%Bands(SpeciesRadiation(iSpec)%nBands)) + DO iLoop=1, SpeciesRadiation(iSpec)%nBands + REWIND(304) + DO WHILE (hilf .NE. '[transition-'//TRIM(SpeciesRadiation(iSpec)%BandName(iLoop))//']') + READ(304,*,IOSTAT = errtemp) hilf + END DO + READ(304,*,IOSTAT = errtemp) numLines, dump, dump, dump, dump + SpeciesRadiation(iSpec)%NumMolecularTransitions(iLoop) = numLines + ALLOCATE(SpeciesRadiation(iSpec)%Bands(iLoop)%MolTransLines(numLines,5)) + READ(304,*,IOSTAT = errtemp) hilf + DO i = 1, numLines + READ(304,*,IOSTAT = errtemp) SpeciesRadiation(iSpec)%Bands(iLoop)%MolTransLines(i,1), & + SpeciesRadiation(iSpec)%Bands(iLoop)%MolTransLines(i,2), SpeciesRadiation(iSpec)%Bands(iLoop)%MolTransLines(i,3), & + SpeciesRadiation(iSpec)%Bands(iLoop)%MolTransLines(i,4) + ! PRINT*, SpeciesRadiation(iSpec)%Bands(iLoop)%MolTransLines(i,1), & + ! SpeciesRadiation(iSpec)%Bands(iLoop)%MolTransLines(i,2), SpeciesRadiation(iSpec)%Bands(iLoop)%MolTransLines(i,3), & + ! SpeciesRadiation(iSpec)%Bands(iLoop)%MolTransLines(i,4)!, SpeciesRadiation(iSpec)%Bands(iLoop)%MolTransLines(i,5) + END DO + END DO + + SpeciesRadiation(iSpec)%nLevels = length ! TODO: check! + + SWRITE(*,'(A6,I6,A17)') ' Found ',length,' energy levels in File:' + SWRITE(*,*) TRIM(RadiationInput(iSpec)%RadiationSpectraFileName) + DO iLoop = 1,length + SWRITE(*,*) TRIM(SpeciesRadiation(iSpec)%EnergyLevelName(iLoop)) + END DO + + SWRITE(*,'(A6,I6,A17)') ' Found ',SpeciesRadiation(iSpec)%nBands,' transition bands in File:' + SWRITE(*,*) TRIM(RadiationInput(iSpec)%RadiationSpectraFileName) + DO iLoop = 1,SpeciesRadiation(iSpec)%nBands + SWRITE(*,*) TRIM(SpeciesRadiation(iSpec)%BandName(iLoop)), ' (', & + SpeciesRadiation(iSpec)%NumMolecularTransitions(iLoop), 'lines)' + END DO + + CLOSE(unit=304) + END IF +END SUBROUTINE Radiation_readin_molecules + + +END MODULE MOD_Radiation_ReadIn diff --git a/src/radiation/radiation_solver/radiation_vars.f90 b/src/radiation/radiation_solver/radiation_vars.f90 new file mode 100644 index 000000000..4584dca85 --- /dev/null +++ b/src/radiation/radiation_solver/radiation_vars.f90 @@ -0,0 +1,123 @@ +#include "piclas.h" +!================================================================================================================================== +! Copyright (c) 2010 - 2019 Prof. Claus-Dieter Munz and Prof. Stefanos Fasoulas +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +MODULE MOD_Radiation_Vars +!=================================================================================================================================== +! Contains the radiation variables +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PUBLIC +SAVE +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +TYPE tRadiationInput ! DSMC output + REAL :: Ttrans(4) ! Temperature (Tx, Ty, Tz, Tt) + REAL :: NumDens ! Particle density + REAL :: Tvib ! Vibrational Temp + REAL :: Trot ! Rotational Temp + REAL :: Telec ! Electronic Temp + REAL :: IonizationEn ! ionization energy [1/cm] + REAL :: Radius + REAL :: Starkex ! Exponent for Stark broadening + INTEGER :: NuclCharge ! nuclear charge (0: atom, 1: single-ionized atom, ...) + CHARACTER(LEN=256) :: RadiationSpectraFileName + LOGICAL :: DoRadiation ! Flag to consider/cycle species +END TYPE + +TYPE(tRadiationInput), ALLOCATABLE :: RadiationInput(:) + +REAL :: NumDensElectrons ! Electron Density +REAL :: TElectrons ! Electron Temperature + +TYPE tRadiationParameter ! Radiation Wavelength Parameter + REAL :: MinWaveLen ! minimum spectral wavelength + REAL :: MaxWaveLen ! maximum spectral wavelength + INTEGER :: WaveLenDiscr ! number of points in calculated spectrum + INTEGER :: WaveLenDiscrCoarse ! number of points in calculated spectrum + INTEGER :: WaveLenDiscrOutput ! number of points in calculated spectrum + INTEGER :: WaveLenReductionFactorOutput ! number of points in calculated spectrum + INTEGER :: WaveLenReductionFactor + REAL :: WaveLenIncr ! wavelength increments + REAL :: WaveLenIncrCoarse + REAL, ALLOCATABLE :: WaveLen(:) ! wavelength array + REAL, ALLOCATABLE :: WaveLenCoarse(:) +END TYPE tRadiationParameter + +TYPE(tRadiationParameter) :: RadiationParameter + +TYPE tRadiationSwitches ! Radiation types and mechanisms + INTEGER :: RadType ! 1: particle radiation, 2: black body radiation + LOGICAL :: ff ! Switch for free-free radiation + LOGICAL :: bf ! Switch for bound-free radiation + LOGICAL :: bb_at ! Switch for atomic line radiation + LOGICAL :: bb_mol ! Switch for molecular band radiation + LOGICAL :: MacroRadInput ! Switch for input of DSMC files + LOGICAL :: SortCellsY ! Sorts Cells in y-direction for manually created input files (e.g. Laux's test case) + LOGICAL :: UseElectronicExcitation ! Switch for using electronic excitation energies (t) OR T_electron for atoms and sqrt(T_vib*T_electron) for molecules (f) +END TYPE tRadiationSwitches + +TYPE(tRadiationSwitches) :: RadiationSwitches + +TYPE tMolecBands ! Radiation Wavelength Parameter + REAL,ALLOCATABLE :: MolTransLines(:,:) ! (no transition lines, (vu, vl, sumre/fcf, Franck-Condon-Factor, SRe2)) +END TYPE tMolecBands + +TYPE tSpeciesRadiation + TYPE(tMolecBands),ALLOCATABLE :: Bands(:) + REAL, ALLOCATABLE :: Level(:,:) ! (length, (degeneracy ge, level energy, Energy level index , quant num of released elec, Gaunt fac)) + REAL, ALLOCATABLE :: LinesReal(:,:) ! (length, (center wl, A_ul, stark HW)) + INTEGER, ALLOCATABLE :: LinesInt(:,:) ! (length, (lower level, upper level, degeneracy lower level, degeneracy upper level)) + REAL, ALLOCATABLE :: NumDensExc(:) ! (nLevels) + REAL :: PartFunc ! PartitionFunction + INTEGER :: nLevels + INTEGER :: nLines + INTEGER :: nBands !number of Bands + CHARACTER(LEN=256) :: RadiationSpectraFileName + CHARACTER(LEN=256),ALLOCATABLE :: EnergyLevelName(:) + CHARACTER(LEN=256),ALLOCATABLE :: BandName(:) + INTEGER, ALLOCATABLE :: BandProperties(:,:) !(numBands)(up level, low level, Type Index, smf) + REAL, ALLOCATABLE :: EnergyLevelProperties(:,:) !(numEnergyLevel)(degen, te(elev_mol/eterm), D0, we, wexe, weye, weze, be, alpha, mu, nuspin, altnat, de, betae, re, A, Lambda) + INTEGER, ALLOCATABLE :: NumMolecularTransitions(:) ! number of transitions(numBands) +END TYPE tSpeciesRadiation + +TYPE(tSpeciesRadiation), ALLOCATABLE :: SpeciesRadiation(:) ! (nSpec) + +REAL, ALLOCATABLE :: Radiation_Absorption_SpeciesWave(:,:) +!REAL, ALLOCATABLE :: Radiation_NumDens +REAL, ALLOCPOINT :: Radiation_ElemEnergy_Species(:,:,:)! (number of species, number of mesh elements, 2(Emission,Absorption)) + + + +REAL,ALLOCPOINT :: Radiation_Emission_spec(:,:) ! (WaveLen(:), number of mesh elements) +REAL,ALLOCPOINT :: Radiation_Absorption_spec(:,:) ! (WaveLen(:), number of mesh elements) +INTEGER(KIND = 2), ALLOCPOINT :: Radiation_Absorption_SpecPercent(:,:,:) ! 1:RadiationParameter%WaveLenDiscrCoarse ,1:nSpecies, 1:nGlobalElems, KIND=2? TODO + +REAL,ALLOCPOINT :: MacroRadInputParameters(:,:,:) ! DSMC Output file (iElem, iSpec, 5 (density, Tvib, Trot, Telec, Ttrans_mean)) + +#if USE_MPI +INTEGER :: MacroRadInputParameters_Shared_Win +REAL,ALLOCPOINT :: MacroRadInputParameters_Shared(:,:,:) +INTEGER :: Radiation_Emission_Spec_Shared_Win +REAL,ALLOCPOINT :: Radiation_Emission_Spec_Shared(:,:) +INTEGER :: Radiation_Absorption_Spec_Shared_Win +REAL,ALLOCPOINT :: Radiation_Absorption_Spec_Shared(:) +INTEGER :: Radiation_Absorption_SpecPercent_Shared_Win +INTEGER(KIND = 2),ALLOCPOINT :: Radiation_Absorption_SpecPercent_Shared(:) +INTEGER :: Radiation_ElemEnergy_Species_Shared_Win +REAL,ALLOCPOINT :: Radiation_ElemEnergy_Species_Shared(:,:,:) +#endif +!=================================================================================================================================== +END MODULE MOD_Radiation_Vars diff --git a/src/radiation/radiative_transfer/radtrans_init.f90 b/src/radiation/radiative_transfer/radtrans_init.f90 new file mode 100644 index 000000000..aa907ccbf --- /dev/null +++ b/src/radiation/radiative_transfer/radtrans_init.f90 @@ -0,0 +1,842 @@ +!================================================================================================================================== +! Copyright (c) 2018 - 2019 Marcel Pfeiffer +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_RadiationTrans_Init +!=================================================================================================================================== +! Initialization of Radiative Transfer +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE + +INTERFACE InitRadiationTransport + MODULE PROCEDURE InitRadiationTransport +END INTERFACE + +PUBLIC::InitRadiationTransport, DefineParametersRadiationTrans, HALTON, FinalizeRadiationTransport +!=================================================================================================================================== + +CONTAINS + +!================================================================================================================================== +!> Define parameters for radiative transfer +!================================================================================================================================== +SUBROUTINE DefineParametersRadiationTrans() +! MODULES +USE MOD_ReadInTools ,ONLY: prms,addStrListEntry +IMPLICIT NONE +!================================================================================================================================== +CALL prms%SetSection("Radiation Transport") + +CALL prms%CreateLogicalOption('Radiation-AdaptivePhotonNumEmission', 'HM','.FALSE.') +CALL prms%CreateIntOption('Radiation-RadObservationPointMethod', 'HM','0') +CALL prms%CreateIntOption( 'Radiation-DirectionModel', 'HM','1') +CALL prms%CreateIntOption( 'Radiation-NumPhotonsPerCell', 'HM','1') +CALL prms%CreateIntOption( 'Radiation-AbsorptionModel', 'HM','1') +CALL prms%CreateIntOption( 'Radiation-PhotonPosModel', 'HM','1') +CALL prms%CreateIntOption( 'Radiation-PhotonWaveLengthModel', 'HM','1') +CALL prms%CreateRealArrayOption('Radiation-ObservationMidPoint', 'HM', '0.,0.,0.') +CALL prms%CreateRealArrayOption('Radiation-ObservationSlitFunction', 'Slit function for convolution, trapezoid, 1:topwidth[A] 2:basewidth[A]', '0.,0.') +CALL prms%CreateRealOption('Radiation-ObservationDiameter', 'HM') +CALL prms%CreateRealArrayOption('Radiation-ObservationViewDirection', 'HM', '0.,0.,0.') +CALL prms%CreateRealOption('Radiation-ObservationAngularAperture', 'HM') +CALL prms%CreateLogicalOption('Radiation-ObservationCalcFullSpectra','.FALSE.') +CALL prms%CreateLogicalOption('Radiation-ObservationDoConvolution','Consider instrumental broadening?','.FALSE.') +CALL prms%CreateRealOption('Radiation-ShockTubeDiameter', 'Diameter of shock tube in m', '0.0') +CALL prms%CreateIntOption( 'Radiation-nSurfSample' , 'Define polynomial degree of radiation BC sampling. Default: nSurfSample (which itself defaults to NGeo)') + +END SUBROUTINE DefineParametersRadiationTrans + +SUBROUTINE InitRadiationTransport() +!=================================================================================================================================== +! Initialization of the radiative transfer solver +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Globals_Vars ,ONLY: Pi, c +USE MOD_ReadInTools +USE MOD_RadiationTrans_Vars +USE MOD_Mesh_Vars ,ONLY: nGlobalElems +USE MOD_Particle_Mesh_Vars ,ONLY: ElemVolume_Shared,ElemMidPoint_Shared, GEO, nComputeNodeElems +USE MOD_Globals_Vars ,ONLY: BoltzmannConst, PlanckConst +USE MOD_Particle_Boundary_Sampling ,ONLY: InitParticleBoundarySampling +USE MOD_Particle_Boundary_Vars ,ONLY: nComputeNodeSurfTotalSides,nSurfSample +USE MOD_Radiation_Vars ,ONLY: RadiationParameter, Radiation_Emission_Spec, Radiation_Absorption_Spec, RadiationSwitches +USE MOD_Radiation_Vars ,ONLY: Radiation_Absorption_SpecPercent +USE MOD_RadiationTrans_Vars ,ONLY: RadObservation_Emission +USE MOD_Radiation ,ONLY: radiation_main +USE MOD_DSMC_Vars ,ONLY: RadialWeighting +USE MOD_Output ,ONLY: PrintStatusLineRadiation +USE MOD_Mesh_Tools ,ONLY: GetGlobalElemID +USE MOD_Particle_Vars ,ONLY: Symmetry, nSpecies +USE MOD_MPI_Shared_Vars +USE MOD_MPI_Shared +USE MOD_Particle_Mesh_Build ,ONLY: BuildMesh2DInfo +USE MOD_SuperB_Tools ,ONLY: FindLinIndependentVectors, GramSchmidtAlgo +#if USE_MPI +USE MOD_RadiationTrans_Vars ,ONLY: RadTransObsVolumeFrac_Shared_Win, RadTransObsVolumeFrac_Shared +USE MOD_Radiation_Vars ,ONLY: Radiation_Absorption_Spec_Shared_Win, RadiationInput +USE MOD_Radiation_Vars ,ONLY: Radiation_Emission_Spec_Shared_Win, MacroRadInputParameters +USE MOD_Radiation_Vars ,ONLY: Radiation_Absorption_SpecPercent_Shared_Win +USE MOD_Photon_TrackingVars ,ONLY: PhotonSampWallProc,PhotonSampWall_Shared_Win_allocated +USE MOD_Photon_TrackingVars ,ONLY: PhotonSampWall_Shared,PhotonSampWall_Shared_Win,PhotonSampWallProc +#else +USE MOD_Mesh_Vars ,ONLY: nElems +#endif +USE MOD_RayTracing_Vars ,ONLY: Ray +USE MOD_Photon_Tracking ,ONLY: InitPhotonSurfSample +USE MOD_Photon_TrackingVars ,ONLY: PhotonSampWall +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: iWave, iElem, firstElem, lastElem, ElemDisp, DisplRank, iSpec, currentRank +REAL :: LocTemp, ObsLengt, MaxSumTemp(2), GlobalMaxTemp(2), tmp +LOGICAL :: ElemInCone +REAL,ALLOCATABLE :: Radiation_ShockTube_Spec(:,:) +INTEGER :: io_error +CHARACTER(LEN=3) :: hilf +!=================================================================================================================================== +SWRITE(UNIT_StdOut,'(132("-"))') +SWRITE(UNIT_stdOut,'(A)') ' INIT RADIATION TRANSPORT SOLVER ...' + +ALLOCATE(RadiationElemAbsEnergy(2,1:nGlobalElems)) +RadiationElemAbsEnergy=0.0 +ALLOCATE(RadiationElemAbsEnergySpec(nSpecies,1:nGlobalElems)) +RadiationElemAbsEnergySpec=0.0 + +RadiationDirectionModel = GETINT('Radiation-DirectionModel') +RadTrans%NumPhotonsPerCell = GETINT('Radiation-NumPhotonsPerCell') +RadiationAbsorptionModel = GETINT('Radiation-AbsorptionModel') +RadiationPhotonPosModel = GETINT('Radiation-PhotonPosModel') +RadiationPhotonWaveLengthModel = GETINT('Radiation-PhotonWaveLengthModel') +RadEmiAdaptPhotonNum = GETLOGICAL('Radiation-AdaptivePhotonNumEmission') +RadObservationPointMethod = GETINT('Radiation-RadObservationPointMethod') +ObservationDoConvolution = GETLOGICAL('Radiation-ObservationDoConvolution') +RadObservationPoint%ShockTubeDiameter = GETREAL('Radiation-ShockTubeDiameter') +WRITE(UNIT=hilf,FMT='(I0)') nSurfSample +Ray%nSurfSample = GETINT('Radiation-nSurfSample',hilf) + +! Build surface containers +CALL InitPhotonSurfSample() + +IF (RadObservationPointMethod.GT.0) THEN + RadObservationPoint%AngularAperture = GETREAL('Radiation-ObservationAngularAperture') + RadObservationPoint%Diameter = GETREAL('Radiation-ObservationDiameter') + RadObservationPoint%MidPoint = GETREALARRAY('Radiation-ObservationMidPoint',3) + RadObservationPoint%ViewDirection = GETREALARRAY('Radiation-ObservationViewDirection',3) + IF(.NOT.ALL(RadObservationPoint%ViewDirection(:).EQ.0.)) THEN + RadObservationPoint%ViewDirection = RadObservationPoint%ViewDirection / VECNORM(RadObservationPoint%ViewDirection) + END IF + RadObservationPoint%SlitFunction = GETREALARRAY('Radiation-ObservationSlitFunction',2) + IF(RadObservationPoint%SlitFunction(1).GT.RadObservationPoint%SlitFunction(2)) THEN + tmp = RadObservationPoint%SlitFunction(1) + RadObservationPoint%SlitFunction(1) = RadObservationPoint%SlitFunction(2) + RadObservationPoint%SlitFunction(2) = tmp + END IF + RadObservationPoint%OrthoNormBasis(1:3,1) = RadObservationPoint%ViewDirection(1:3) + CALL FindLinIndependentVectors(RadObservationPoint%OrthoNormBasis(1:3,1), RadObservationPoint%OrthoNormBasis(1:3,2), RadObservationPoint%OrthoNormBasis(1:3,3)) + CALL GramSchmidtAlgo(RadObservationPoint%OrthoNormBasis(1:3,1), RadObservationPoint%OrthoNormBasis(1:3,2), RadObservationPoint%OrthoNormBasis(1:3,3)) + IF (RadObservationPointMethod.EQ.2) RadObservationPoint%Diameter = 0.0 + ObsLengt = RadObservationPoint%Diameter/(2.*TAN(RadObservationPoint%AngularAperture/2.)) + RadObservationPoint%StartPoint(1:3) = RadObservationPoint%MidPoint(1:3) - ObsLengt*RadObservationPoint%ViewDirection(1:3) + RadObservationPoint%Area = Pi*RadObservationPoint%Diameter*RadObservationPoint%Diameter/4. + IF (RadObservationPointMethod.EQ.2) THEN + RadObservationPoint%CalcFullSpectra = GETLOGICAL('Radiation-ObservationCalcFullSpectra') + IF (RadObservationPoint%CalcFullSpectra) THEN + RadEmiAdaptPhotonNum = .TRUE. + RadTrans%NumPhotonsPerCell = RadiationParameter%WaveLenDiscrCoarse + END IF + END IF +END IF + +IF(Symmetry%Order.EQ.2) CALL BuildMesh2DInfo() +IF (RadObservationPointMethod.GT.0) THEN + ALLOCATE(RadObservation_Emission(RadiationParameter%WaveLenDiscrCoarse),RadObservation_Emission_Conv(RadiationParameter%WaveLenDiscrCoarse), & + RadObservation_EmissionPart(RadiationParameter%WaveLenDiscrCoarse)) + RadObservation_Emission = 0.0 + RadObservation_Emission_Conv = 0.0 + RadObservation_EmissionPart = 0 +END IF + +#if USE_MPI + ! allocate shared array for Radiation_Emission/Absorption_Spec +CALL Allocate_Shared((/2,nGlobalElems/),RadiationElemAbsEnergy_Shared_Win,RadiationElemAbsEnergy_Shared) +CALL MPI_WIN_LOCK_ALL(0,RadiationElemAbsEnergy_Shared_Win,IERROR) + +IF (myComputeNodeRank.EQ.0) RadiationElemAbsEnergy_Shared = 0. +CALL BARRIER_AND_SYNC(RadiationElemAbsEnergy_Shared_Win,MPI_COMM_SHARED) + + ! allocate shared array for Radiation_Emission/Absorption_Spec +CALL Allocate_Shared((/nSpecies,nGlobalElems/),RadiationElemAbsEnergySpec_Shared_Win,RadiationElemAbsEnergySpec_Shared) +CALL MPI_WIN_LOCK_ALL(0,RadiationElemAbsEnergySpec_Shared_Win,IERROR) + +IF (myComputeNodeRank.EQ.0) RadiationElemAbsEnergySpec_Shared = 0. +CALL BARRIER_AND_SYNC(RadiationElemAbsEnergySpec_Shared_Win,MPI_COMM_SHARED) + +CALL Allocate_Shared((/nComputeNodeElems/), RadTransPhotPerCell_Shared_Win,RadTransPhotPerCell_Shared) +CALL MPI_WIN_LOCK_ALL(0,RadTransPhotPerCell_Shared_Win,IERROR) +CALL Allocate_Shared((/nComputeNodeElems/), Radiation_Emission_Spec_Total_Shared_Win,Radiation_Emission_Spec_Total_Shared) +CALL MPI_WIN_LOCK_ALL(0,Radiation_Emission_Spec_Total_Shared_Win,IERROR) + +CALL Allocate_Shared((/nComputeNodeElems/), RadTransObsVolumeFrac_Shared_Win,RadTransObsVolumeFrac_Shared) +CALL MPI_WIN_LOCK_ALL(0,RadTransObsVolumeFrac_Shared_Win,IERROR) + +RadTransPhotPerCell => RadTransPhotPerCell_Shared +Radiation_Emission_Spec_Total => Radiation_Emission_Spec_Total_Shared +RadTransObsVolumeFrac => RadTransObsVolumeFrac_Shared +IF (myComputeNodeRank.EQ.0) THEN + RadTransPhotPerCell = 0 + Radiation_Emission_Spec_Total = 0.0 + RadTransObsVolumeFrac = 1. +END IF +CALL BARRIER_AND_SYNC(RadTransPhotPerCell_Shared_Win ,MPI_COMM_SHARED) +CALL BARRIER_AND_SYNC(RadTransObsVolumeFrac_Shared_Win ,MPI_COMM_SHARED) +CALL BARRIER_AND_SYNC(Radiation_Emission_Spec_Total_Shared_Win ,MPI_COMM_SHARED) + +IF (RadiationPhotonWaveLengthModel.EQ.1) THEN + CALL Allocate_Shared((/nComputeNodeElems/), Radiation_Emission_Spec_Max_Shared_Win,Radiation_Emission_Spec_Max_Shared) + CALL MPI_WIN_LOCK_ALL(0,Radiation_Emission_Spec_Max_Shared_Win,IERROR) + Radiation_Emission_Spec_Max => Radiation_Emission_Spec_Max_Shared + IF (myComputeNodeRank.EQ.0) THEN + Radiation_Emission_Spec_Max = 0.0 + END IF + CALL BARRIER_AND_SYNC(Radiation_Emission_Spec_Max_Shared_Win ,MPI_COMM_SHARED) +END IF + +ALLOCATE(RadTransPhotPerCellLoc(nComputeNodeElems)) +RadTransPhotPerCellLoc = 0 + +IF (RadObservationPointMethod.EQ.2) THEN + CALL Allocate_Shared((/7,nComputeNodeElems/), RadObservationPOI_Shared_Win,RadObservationPOI_Shared) + CALL MPI_WIN_LOCK_ALL(0,RadObservationPOI_Shared_Win,IERROR) + RadObservationPOI => RadObservationPOI_Shared + IF (myComputeNodeRank.EQ.0) RadObservationPOI = 0. + CALL BARRIER_AND_SYNC(RadObservationPOI_Shared_Win ,MPI_COMM_SHARED) +END IF +#else +! allocate local array for ElemInfo +ALLOCATE(RadTransPhotPerCell(nElems),Radiation_Emission_Spec_Total(nElems),RadTransPhotPerCellLoc(nELems), RadTransObsVolumeFrac(nElems)) +RadTransPhotPerCell = 0 +RadTransPhotPerCellLoc = 0 +RadTransObsVolumeFrac = 1.0 +Radiation_Emission_Spec_Total=0.0 +IF (RadiationPhotonWaveLengthModel.EQ.1) THEN + ALLOCATE(Radiation_Emission_Spec_Max(nElems)) + Radiation_Emission_Spec_Max=0.0 +END IF +IF (RadObservationPointMethod.EQ.2) THEN + ALLOCATE(RadObservationPOI(7,nElems)) + RadObservationPOI = 0. +END IF +#endif /*USE_MPI*/ + + +#if USE_MPI +IF (RadiationSwitches%MacroRadInput) THEN + firstElem = INT(REAL( myComputeNodeRank *nComputeNodeElems)/REAL(nComputeNodeProcessors))+1 + lastElem = INT(REAL((myComputeNodeRank+1)*nComputeNodeElems)/REAL(nComputeNodeProcessors)) + IF (nComputeNodeElems.NE.nComputeNodeProcessors) THEN + MaxSumTemp(1) = 0.0 + DO iSpec = 1, nSpecies + IF(.NOT.RadiationInput(iSpec)%DoRadiation) CYCLE + MaxSumTemp(1) = MaxSumTemp(1) + SUM(MacroRadInputParameters(firstElem:lastElem,iSpec,4)) + END DO + CALL MPI_ALLREDUCE(MaxSumTemp(1), GlobalMaxTemp(1), 1, MPI_DOUBLE_PRECISION, MPI_SUM,MPI_COMM_SHARED,iError) + GlobalMaxTemp(1) = GlobalMaxTemp(1) / REAL(nComputeNodeProcessors) + MaxSumTemp(1) = 0.0 + currentRank = 0 + firstElem = 1 + ElemLoop: DO iElem = 1, nComputeNodeElems + DO iSpec = 1, nSpecies + IF(.NOT.RadiationInput(iSpec)%DoRadiation) CYCLE + MaxSumTemp(1) = MaxSumTemp(1) + MacroRadInputParameters(iElem,iSpec,4) + END DO + IF ((nComputeNodeElems - iElem).EQ.(nComputeNodeProcessors - currentRank - 1)) THEN + currentRank = currentRank + 1 + IF (currentRank.EQ.myComputeNodeRank) THEN + firstElem = iElem + 1 + lastElem = iElem + 1 + EXIT ElemLoop + ELSE + CYCLE ElemLoop + END IF + END IF + IF (MaxSumTemp(1).GE.GlobalMaxTemp(1)) THEN + currentRank = currentRank + 1 + IF (currentRank.GT.myComputeNodeRank) THEN + lastElem = iElem + EXIT ElemLoop + END IF + IF (currentRank.EQ.myComputeNodeRank) firstElem = MIN(iElem+1, nComputeNodeElems) + MaxSumTemp(1) = 0.0 + END IF + END DO ElemLoop + IF (myRank+1.EQ.nComputeNodeProcessors) lastElem = nComputeNodeElems + END IF + + MaxSumTemp(2) = REAL(myRank) + MaxSumTemp(1) = 0.0 + DO iSpec = 1, nSpecies + IF(.NOT.RadiationInput(iSpec)%DoRadiation) CYCLE + MaxSumTemp(1) = MaxSumTemp(1) + SUM(MacroRadInputParameters(firstElem:lastElem,iSpec,4)) + END DO + CALL MPI_ALLREDUCE(MaxSumTemp, GlobalMaxTemp, 1, MPI_2DOUBLE_PRECISION, MPI_MAXLOC,MPI_COMM_PICLAS,iError) + DisplRank = NINT(GlobalMaxTemp(2)) +ELSE + firstElem = INT(REAL( myComputeNodeRank *nComputeNodeElems)/REAL(nComputeNodeProcessors))+1 + lastElem = INT(REAL((myComputeNodeRank+1)*nComputeNodeElems)/REAL(nComputeNodeProcessors)) + DisplRank = 0 +END IF +#else + firstElem = 1 + lastElem = nElems + DisplRank = 0 +#endif +SELECT CASE(RadiationSwitches%RadType) +CASE(1) !calls radition solver module + SWRITE(UNIT_stdOut,'(A)') ' Calculate Radiation Data per Cell ...' + ElemDisp = INT((lastElem-firstElem+1)/100) + ElemDisp = MAX(1,ElemDisp) + + DO iElem = firstElem, lastElem + IF((myRank.EQ.DisplRank).AND.(MOD(iElem-firstElem,ElemDisp).EQ.0)) CALL PrintStatusLineRadiation(REAL(iElem),REAL(firstElem),REAL(lastElem),.FALSE.,DisplRank) + IF (RadObservationPointMethod.EQ.1) THEN + CALL ElemInObsCone(iElem, ElemInCone) + IF (.NOT.ElemInCone) CYCLE + ELSE IF (RadObservationPointMethod.EQ.2) THEN + CALL ElemOnLineOfSight(iELem, ElemInCone) + IF (.NOT.ElemInCone) CYCLE + END IF + CALL radiation_main(iElem) + DO iWave = 1, RadiationParameter%WaveLenDiscrCoarse + Radiation_Emission_Spec_Total(iElem) = Radiation_Emission_Spec_Total(iElem) & + + 4.*Pi*Radiation_Emission_Spec(iWave, iElem) * RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor + IF (RadiationPhotonWaveLengthModel.EQ.1) Radiation_Emission_Spec_Max(iElem) = MAX(Radiation_Emission_Spec_Max(iElem), & + 4.*Pi*Radiation_Emission_Spec(iWave, iElem) * RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor) + END DO + IF (RadiationParameter%WaveLenReductionFactor.GT.1) THEN + IF (MOD(RadiationParameter%WaveLenDiscr,RadiationParameter%WaveLenDiscrCoarse).NE.0) THEN + Radiation_Emission_Spec_Total(iElem) = Radiation_Emission_Spec_Total(iElem) & + + 4.*Pi*Radiation_Emission_Spec(RadiationParameter%WaveLenDiscrCoarse, iElem) * RadiationParameter%WaveLenIncr + IF (RadiationPhotonWaveLengthModel.EQ.1) Radiation_Emission_Spec_Max(iElem) = MAX(Radiation_Emission_Spec_Max(iElem), & + 4.*Pi*Radiation_Emission_Spec(RadiationParameter%WaveLenDiscrCoarse, iElem) * RadiationParameter%WaveLenIncr*(RadiationParameter%WaveLenReductionFactor+1.)) + END IF + END IF + END DO +CASE(2) ! Black body radiation + + DO iElem = firstElem, lastElem + IF (ElemMidPoint_Shared(1,iElem).LT.1) THEN + LocTemp = 10000. !GEO%ElemMidPoint(2,iElem)/GEO%ymaxglob*10000. + ELSE + LocTemp = 10000. !GEO%ElemMidPoint(2,iElem)/GEO%ymaxglob*10000 + END IF + DO iWave = 1, RadiationParameter%WaveLenDiscr + IF (LocTemp.GT.0.0) Radiation_Emission_Spec(iWave, iElem) = 2.*PlanckConst*c*c/(RadiationParameter%WaveLen(iWave)**5. & + *(EXP(PlanckConst*c/(RadiationParameter%WaveLen(iWave)*BoltzmannConst*LocTemp))-1.) ) + Radiation_Emission_Spec_Total(iElem) = Radiation_Emission_Spec_Total(iElem) & + + 4.*Pi*Radiation_Emission_Spec(iWave, iElem) * RadiationParameter%WaveLenIncr + END DO + END DO + DO iElem = firstElem, lastElem + DO iWave = 1, RadiationParameter%WaveLenDiscr + Radiation_Absorption_Spec(iWave, GetGlobalElemID(iElem)) = 1. + Radiation_Absorption_SpecPercent(iWave,:,GetGlobalElemID(iElem)) = 10000 + END DO + END DO +CASE(3) !only radiation + SWRITE(UNIT_stdOut,'(A)') ' Calculate Radiation Data per Cell ...' + DO iElem = firstElem, lastElem + IF(MPIroot.AND.(MOD(iElem,10).EQ.0)) CALL PrintStatusLineRadiation(REAL(iElem),REAL(firstElem),REAL(lastElem),.FALSE.) + CALL radiation_main(iElem) + DO iWave = 1, RadiationParameter%WaveLenDiscr + Radiation_Emission_Spec_Total(iElem) = Radiation_Emission_Spec_Total(iElem) & + + 4.*Pi*Radiation_Emission_Spec(iWave, iElem) * RadiationParameter%WaveLenIncr + END DO + END DO +CASE(4) !Shocktube mode + ALLOCATE(Radiation_ShockTube_Spec(RadiationParameter%WaveLenDiscr,nGlobalElems)) + SWRITE(UNIT_stdOut,'(A)') ' Calculate Radiation Data per Cell ...' + DO iElem = firstElem, lastElem + IF(MPIroot.AND.(MOD(iElem,10).EQ.0)) CALL PrintStatusLineRadiation(REAL(iElem),REAL(firstElem),REAL(lastElem),.FALSE.) + CALL radiation_main(iElem) + DO iWave = 1, RadiationParameter%WaveLenDiscr + Radiation_Emission_Spec_Total(iElem) = Radiation_Emission_Spec_Total(iElem) & + + 4.*Pi*Radiation_Emission_Spec(iWave, iElem) * RadiationParameter%WaveLenIncr + IF(Radiation_Absorption_Spec(iWave, iElem).EQ.0.0) THEN + Radiation_ShockTube_Spec(iWave,iElem) = Radiation_Emission_Spec(iWave, iElem)*RadObservationPoint%ShockTubeDiameter + ELSE + Radiation_ShockTube_Spec(iWave,iElem) = Radiation_Emission_Spec(iWave, iElem)/Radiation_Absorption_Spec(iWave, iElem) * & + (1.-EXP(-Radiation_Absorption_Spec(iWave, iElem)*RadObservationPoint%ShockTubeDiameter)) + END IF + END DO + END DO + + OPEN(unit=40,file='Radiation_Shocktube.csv',status='replace',action='write', iostat=io_error) + DO iElem=1,nGlobalElems + WRITE(40,CSVFORMAT,ADVANCE="NO") ',', ElemMidPoint_Shared(1,iElem) + END DO + WRITE(40,*) + DO iWave =1,RadiationParameter%WaveLenDiscr + WRITE(40,'(E23.16E3)',ADVANCE="NO") RadiationParameter%WaveLen(iWave)*1.E9 + DO iElem = 1,nGlobalElems + WRITE(40,CSVFORMAT,ADVANCE="NO") ',', Radiation_ShockTube_Spec(iWave,iElem) + END DO + WRITE(40,*) + END DO + +CASE DEFAULT + CALL abort(__STAMP__,' ERROR: Radiation type is not implemented! (unknown case)') +END SELECT + + +#if USE_MPI + CALL BARRIER_AND_SYNC(RadTransObsVolumeFrac_Shared_Win ,MPI_COMM_SHARED) + IF (RadiationPhotonWaveLengthModel.EQ.1) THEN + CALL BARRIER_AND_SYNC(Radiation_Emission_Spec_Max_Shared_Win,MPI_COMM_SHARED) + END IF + CALL BARRIER_AND_SYNC(Radiation_Emission_Spec_Total_Shared_Win,MPI_COMM_SHARED) + CALL BARRIER_AND_SYNC(Radiation_Emission_Spec_Shared_Win ,MPI_COMM_SHARED) + CALL BARRIER_AND_SYNC(Radiation_Absorption_Spec_Shared_Win ,MPI_COMM_SHARED) + IF(nLeaderGroupProcs.GT.1)THEN + IF(myComputeNodeRank.EQ.0)THEN + CALL MPI_ALLGATHERV( MPI_IN_PLACE & + , 0 & + , MPI_DATATYPE_NULL & + , Radiation_Absorption_Spec & + , RadiationParameter%WaveLenDiscrCoarse *recvcountElem & + , RadiationParameter%WaveLenDiscrCoarse *displsElem & + , MPI_DOUBLE_PRECISION & + , MPI_COMM_LEADERS_SHARED & + , IERROR) + END IF + END IF + CALL BARRIER_AND_SYNC(Radiation_Absorption_Spec_Shared_Win ,MPI_COMM_SHARED) + CALL BARRIER_AND_SYNC(Radiation_Absorption_SpecPercent_Shared_Win ,MPI_COMM_SHARED) + IF(nLeaderGroupProcs.GT.1)THEN + IF(myComputeNodeRank.EQ.0)THEN + CALL MPI_ALLGATHERV( MPI_IN_PLACE & + , 0 & + , MPI_DATATYPE_NULL & + , Radiation_Absorption_SpecPercent & + , RadiationParameter%WaveLenDiscrCoarse *nSpecies*recvcountElem & + , RadiationParameter%WaveLenDiscrCoarse *nSpecies*displsElem & + , MPI_INTEGER2 & + , MPI_COMM_LEADERS_SHARED & + , IERROR) + END IF + END IF + CALL BARRIER_AND_SYNC(Radiation_Absorption_SpecPercent_Shared_Win ,MPI_COMM_SHARED) + IF (RadObservationPointMethod.EQ.2) CALL BARRIER_AND_SYNC(RadObservationPOI_Shared_Win ,MPI_COMM_SHARED) + !print*, 'AHAAAA', SUM(RadObservationPOI(7,:)) + !read* +#endif + RadTrans%GlobalRadiationPower = 0.0 + RadTrans%ScaledGlobalRadiationPower = 0.0 + DO iElem = firstElem, lastElem + RadTrans%GlobalRadiationPower = RadTrans%GlobalRadiationPower + Radiation_Emission_Spec_Total(iElem)*ElemVolume_Shared(iElem)*RadTransObsVolumeFrac(iElem) + IF (RadialWeighting%DoRadialWeighting) THEN + RadTrans%ScaledGlobalRadiationPower = RadTrans%ScaledGlobalRadiationPower & + + Radiation_Emission_Spec_Total(iElem)*ElemVolume_Shared(iElem)*RadTransObsVolumeFrac(iElem) & + /(1. + ElemMidPoint_Shared(2,iElem)/GEO%ymaxglob*(RadialWeighting%PartScaleFactor-1.)) + END IF + END DO +#if USE_MPI + CALL MPI_ALLREDUCE(MPI_IN_PLACE,RadTrans%GlobalRadiationPower,1,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_PICLAS,iError) + IF (RadialWeighting%DoRadialWeighting) THEN + CALL MPI_ALLREDUCE(MPI_IN_PLACE,RadTrans%ScaledGlobalRadiationPower,1,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_PICLAS,iError) + END IF +#endif /*USE_MPI*/ + RadTrans%GlobalPhotonNum = RadTrans%NumPhotonsPerCell * nGlobalElems + + + + +#if USE_MPI +ALLOCATE(PhotonSampWallProc(2,1:Ray%nSurfSample,1:Ray%nSurfSample,1:nComputeNodeSurfTotalSides)) +PhotonSampWallProc=0.0 +!> Then shared arrays for boundary sampling +CALL Allocate_Shared((/2,Ray%nSurfSample,Ray%nSurfSample,nComputeNodeSurfTotalSides/),PhotonSampWall_Shared_Win,PhotonSampWall_Shared) +PhotonSampWall_Shared_Win_allocated = .TRUE. +CALL MPI_WIN_LOCK_ALL(0,PhotonSampWall_Shared_Win,IERROR) +PhotonSampWall => PhotonSampWall_Shared + +IF (myComputeNodeRank.EQ.0) PhotonSampWall = 0. +CALL BARRIER_AND_SYNC(PhotonSampWall_Shared_Win,MPI_COMM_SHARED) +#else +ALLOCATE(PhotonSampWall(2,1:Ray%nSurfSample,1:Ray%nSurfSample,1:nComputeNodeSurfTotalSides)) +PhotonSampWall=0.0 +#endif + +SWRITE(UNIT_stdOut,'(A)')' INIT RADIATION TRANSPORT SOLVER DONE!' +SWRITE(UNIT_StdOut,'(132("-"))') +END SUBROUTINE InitRadiationTransport + + +SUBROUTINE HALTON( ind, dims, rand ) +!=================================================================================================================================== +! Halton sequence for reducing stochastical noise in radiative transfer +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INOUTPUT VARIABLES +INTEGER, INTENT(IN) :: ind, dims +REAL, INTENT(OUT) :: rand(dims) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: t(dims),j, i1, d +REAL :: primeinv(dims) +!=================================================================================================================================== + t(1:dims) = ABS(ind) + DO i1 = 1, dims + primeinv(i1) = 1.0/REAL(PRIME(i1)) + END DO + rand = 0.0 + + DO WHILE (ANY(t(1:dims).NE.0)) + do j = 1, dims + d = MOD(t(j), PRIME(j)) + rand(j) = rand(j) + REAL(d) * primeinv(j) + primeinv(j) = primeinv(j) / REAL(PRIME( j )) + t(j) = ( t(j) / PRIME ( j ) ) + END DO + END DO + + RETURN +END SUBROUTINE HALTON + +SUBROUTINE ElemInObsCone(ElemID, ElemInCone) +!=================================================================================================================================== +! Routine to check if element is in opening cone of observation angle of radiative transfer +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Mesh_Tools ,ONLY: GetGlobalElemID +USE MOD_Particle_Mesh_Vars ,ONLY: NodeCoords_Shared,ElemInfo_Shared, BoundsOfElem_Shared, SideIsSymSide, SideInfo_Shared +USE MOD_RadiationTrans_Vars ,ONLY: RadObservationPoint, RadTransObsVolumeFrac +USE MOD_Particle_Vars ,ONLY: Symmetry +USE MOD_Particle_Mesh_Tools ,ONLY: ParticleInsideQuad3D +USE MOD_Photon_TrackingTools ,ONLY: PhotonIntersectionWithSide2DDir, PhotonThroughSideCheck3DDir +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INOUTPUT VARIABLES +INTEGER, INTENT(IN) :: ElemID +LOGICAL, INTENT(OUT) :: ElemInCone +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: iNode, MCVar, iGlobalElem, iPoint, iLocSide, nlocSides, TempSideID, localSideID, TriNum +LOGICAL :: NodeInCone(8), InsideFlag, ThroughSide +REAL :: NodePoint(3), ConeDist, ConeRadius, orthoDist, RandomPos(3) +!=================================================================================================================================== +ElemInCone = .FALSE. +NodeInCone = .FALSE. +MCVar = 1000000 +DO iNode = 1, 8 + NodePoint(1:3) = NodeCoords_Shared(1:3,ElemInfo_Shared(ELEM_FIRSTNODEIND,ElemID)+iNode) + ConeDist = DOT_PRODUCT(NodePoint(1:3) - RadObservationPoint%StartPoint(1:3), RadObservationPoint%ViewDirection(1:3)) + ConeRadius = TAN(RadObservationPoint%AngularAperture/2.) * ConeDist + orthoDist = VECNORM(NodePoint(1:3) - RadObservationPoint%StartPoint(1:3) - ConeDist*RadObservationPoint%ViewDirection(1:3)) + IF (orthoDist.LE.ConeRadius) THEN + NodeInCone(iNode) = .TRUE. + END IF +END DO + +IF (ALL(NodeInCone)) THEN + ElemInCone = .TRUE. +ELSE IF (ANY(NodeInCone)) THEN + iGlobalElem = GetGlobalElemID(ElemID) + RadTransObsVolumeFrac(ElemID) = 0.0 + ElemInCone = .TRUE. + ASSOCIATE( Bounds => BoundsOfElem_Shared(1:2,1:3,iGlobalElem) ) + DO iPoint = 1, MCVar + InsideFlag=.FALSE. + DO WHILE(.NOT.InsideFlag) + CALL RANDOM_NUMBER(RandomPos) + RandomPos = Bounds(1,:) + RandomPos*(Bounds(2,:)-Bounds(1,:)) + IF(Symmetry%Order.LE.2) RandomPos(3) = 0. + IF(Symmetry%Order.LE.1) RandomPos(2) = 0. + CALL ParticleInsideQuad3D(RandomPos,iGlobalElem,InsideFlag) + END DO + ConeDist = DOT_PRODUCT(RandomPos(1:3) - RadObservationPoint%StartPoint(1:3), RadObservationPoint%ViewDirection(1:3)) + ConeRadius = TAN(RadObservationPoint%AngularAperture/2.) * ConeDist + orthoDist = VECNORM(RandomPos(1:3) - RadObservationPoint%StartPoint(1:3) - ConeDist*RadObservationPoint%ViewDirection(1:3)) + IF (orthoDist.LE.ConeRadius) RadTransObsVolumeFrac(ElemID) = RadTransObsVolumeFrac(ElemID) + 1./REAL(MCVar) + END DO + END ASSOCIATE +ELSE + nlocSides = ElemInfo_Shared(ELEM_LASTSIDEIND,ElemID) - ElemInfo_Shared(ELEM_FIRSTSIDEIND,ElemID) + SideLoop: DO iLocSide=1,nlocSides + TempSideID = ElemInfo_Shared(ELEM_FIRSTSIDEIND,ElemID) + iLocSide + localSideID = SideInfo_Shared(SIDE_LOCALID,TempSideID) + ! Side is not one of the 6 local sides + IF (localSideID.LE.0) CYCLE + IF(Symmetry%Axisymmetric) THEN + IF (SideIsSymSide(TempSideID)) CYCLE + ThroughSide = .FALSE. + CALL PhotonIntersectionWithSide2DDir(localSideID,ElemID,ThroughSide, RadObservationPoint%StartPoint(1:3),RadObservationPoint%ViewDirection(1:3)) + IF (ThroughSide) THEN + ElemInCone = .TRUE. + ASSOCIATE( Bounds => BoundsOfElem_Shared(1:2,1:3,iGlobalElem) ) + DO iPoint = 1, MCVar + InsideFlag=.FALSE. + DO WHILE(.NOT.InsideFlag) + CALL RANDOM_NUMBER(RandomPos) + RandomPos = Bounds(1,:) + RandomPos*(Bounds(2,:)-Bounds(1,:)) + IF(Symmetry%Order.LE.2) RandomPos(3) = 0. + IF(Symmetry%Order.LE.1) RandomPos(2) = 0. + CALL ParticleInsideQuad3D(RandomPos,iGlobalElem,InsideFlag) + END DO + ConeDist = DOT_PRODUCT(RandomPos(1:3) - RadObservationPoint%StartPoint(1:3), RadObservationPoint%ViewDirection(1:3)) + ConeRadius = TAN(RadObservationPoint%AngularAperture/2.) * ConeDist + orthoDist = VECNORM(RandomPos(1:3) - RadObservationPoint%StartPoint(1:3) - ConeDist*RadObservationPoint%ViewDirection(1:3)) + IF (orthoDist.LE.ConeRadius) RadTransObsVolumeFrac(ElemID) = RadTransObsVolumeFrac(ElemID) + 1./REAL(MCVar) + END DO + END ASSOCIATE + EXIT SideLoop + END IF + ELSE + DO TriNum = 1,2 + ThroughSide = .FALSE. + CALL PhotonThroughSideCheck3DDir(localSideID,ElemID,ThroughSide,TriNum, RadObservationPoint%StartPoint(1:3),RadObservationPoint%ViewDirection(1:3)) + IF (ThroughSide) THEN + ElemInCone = .TRUE. + ASSOCIATE( Bounds => BoundsOfElem_Shared(1:2,1:3,iGlobalElem) ) + DO iPoint = 1, MCVar + InsideFlag=.FALSE. + DO WHILE(.NOT.InsideFlag) + CALL RANDOM_NUMBER(RandomPos) + RandomPos = Bounds(1,:) + RandomPos*(Bounds(2,:)-Bounds(1,:)) + IF(Symmetry%Order.LE.2) RandomPos(3) = 0. + IF(Symmetry%Order.LE.1) RandomPos(2) = 0. + CALL ParticleInsideQuad3D(RandomPos,iGlobalElem,InsideFlag) + END DO + ConeDist = DOT_PRODUCT(RandomPos(1:3) - RadObservationPoint%StartPoint(1:3), RadObservationPoint%ViewDirection(1:3)) + ConeRadius = TAN(RadObservationPoint%AngularAperture/2.) * ConeDist + orthoDist = VECNORM(RandomPos(1:3) - RadObservationPoint%StartPoint(1:3) - ConeDist*RadObservationPoint%ViewDirection(1:3)) + IF (orthoDist.LE.ConeRadius) RadTransObsVolumeFrac(ElemID) = RadTransObsVolumeFrac(ElemID) + 1./REAL(MCVar) + END DO + END ASSOCIATE + EXIT SideLoop + END IF + END DO + END IF + END DO SideLoop +END IF + +END SUBROUTINE ElemInObsCone + + +SUBROUTINE ElemOnLineOfSight(ElemID, ElemInCone) +!=================================================================================================================================== +! Routine to check if element is on line of sight of radiative transfer +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Mesh_Tools ,ONLY: GetGlobalElemID +USE MOD_Particle_Mesh_Vars ,ONLY: ElemInfo_Shared, SideInfo_Shared, SideIsSymSide +USE MOD_RadiationTrans_Vars ,ONLY: RadObservationPoint, RadObservationPOI +USE MOD_Particle_Vars ,ONLY: Symmetry +USE MOD_Particle_Mesh_Tools ,ONLY: ParticleInsideQuad3D +USE MOD_Photon_TrackingTools ,ONLY: PhotonIntersectionWithSide2DDir, PhotonThroughSideCheck3DDir +USE MOD_Particle_Boundary_Vars ,ONLY: PartBound +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INOUTPUT VARIABLES +INTEGER, INTENT(IN) :: ElemID +LOGICAL, INTENT(OUT) :: ElemInCone +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: iLocSide, nlocSides, TempSideID, localSideID, TriNum +INTEGER :: nThroughSide, BCType +LOGICAL :: ThroughSide, IsSymElem +REAL :: IntersectionPos(1:3), Distance(2) +REAL :: length +!=================================================================================================================================== +ElemInCone = .FALSE. +IsSymElem = .FALSE. +nlocSides = ElemInfo_Shared(ELEM_LASTSIDEIND,ElemID) - ElemInfo_Shared(ELEM_FIRSTSIDEIND,ElemID) +nThroughSide = 0 +SideLoop: DO iLocSide=1,nlocSides + TempSideID = ElemInfo_Shared(ELEM_FIRSTSIDEIND,ElemID) + iLocSide + localSideID = SideInfo_Shared(SIDE_LOCALID,TempSideID) + ! Side is not one of the 6 local sides + IF (localSideID.LE.0) CYCLE + IF(Symmetry%Axisymmetric) THEN + IF (SideIsSymSide(TempSideID)) CYCLE + IF (SideInfo_Shared(SIDE_BCID,TempSideID).GT.0) THEN + BCType = PartBound%TargetBoundCond(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,TempSideID))) + IF (BCType.EQ.PartBound%SymmetryAxis) IsSymElem = .TRUE. + END IF + ThroughSide = .FALSE. + CALL PhotonIntersectionWithSide2DDir(localSideID,ElemID,ThroughSide, RadObservationPoint%StartPoint(1:3),& + RadObservationPoint%ViewDirection(1:3), IntersectionPos(1:3), Distance(nThroughSide+1)) + IF (ThroughSide) THEN + ElemInCone = .TRUE. + RadObservationPOI(1+nThroughSide*3:3+nThroughSide*3, ElemID) = IntersectionPos(1:3) + nThroughSide = nThroughSide + 1 + IF (nThroughSide.EQ.2) THEN + IF (Distance(2).LT.Distance(1)) THEN + IntersectionPos(1:3) = RadObservationPOI(1:3, ElemID) + RadObservationPOI(1:3, ElemID) = RadObservationPOI(4:6, ElemID) + RadObservationPOI(4:6, ElemID) = IntersectionPos(1:3) + END IF + RadObservationPOI(7, ElemID) = VECNORM(RadObservationPOI(4:6, ElemID)-RadObservationPOI(1:3, ElemID)) + EXIT SideLoop + END IF + END IF + ELSE + DO TriNum = 1,2 + ThroughSide = .FALSE. + CALL PhotonThroughSideCheck3DDir(localSideID,ElemID,ThroughSide,TriNum, RadObservationPoint%StartPoint(1:3),RadObservationPoint%ViewDirection(1:3)) + IF (ThroughSide) THEN + ElemInCone = .TRUE. + EXIT SideLoop + END IF + END DO + END IF +END DO SideLoop +IF (ElemInCone.AND.(nThroughSide.NE.2)) THEN + IF (IsSymElem) THEN + IF (nThroughSide.NE.1) THEN + CALL abort(& + __STAMP__& + ,' Cannot find 1 POI of LOS in Elem', ElemID) + END IF + RadObservationPOI(4:6, ElemID) = RadObservationPOI(1:3, ElemID) + length = -RadObservationPoint%StartPoint(2)/RadObservationPoint%ViewDirection(2) + RadObservationPOI(2:3, ElemID) = 0.0 + RadObservationPOI(1, ElemID) = RadObservationPoint%StartPoint(1) + length*RadObservationPoint%ViewDirection(1) + RadObservationPOI(7, ElemID) = VECNORM(RadObservationPOI(4:6, ElemID)-RadObservationPOI(1:3, ElemID)) + RETURN + END IF + CALL abort(& + __STAMP__& + ,' Cannot find POI of LOS in Elem', ElemID) +END IF + +END SUBROUTINE ElemOnLineOfSight + +INTEGER FUNCTION PRIME(n) +!=================================================================================================================================== +! contains prime numbers for initialization of Halton sequence +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INOUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER, PARAMETER :: prime_max=50 +INTEGER, SAVE :: icall = 0, npvec(prime_max) +INTEGER, INTENT(IN) :: n +!=================================================================================================================================== + IF (icall.EQ.0) THEN + icall = 1 + npvec(1:50) = (/ & + 2, 3, 5, 7, 11, 13, 17, 19, 23, 29, & + 31, 37, 41, 43, 47, 53, 59, 61, 67, 71, & + 73, 79, 83, 89, 97, 101, 103, 107, 109, 113, & + 127, 131, 137, 139, 149, 151, 157, 163, 167, 173, & + 179, 181, 191, 193, 197, 199, 211, 223, 227, 229 /) + END IF + IF (n.EQ.-1) THEN + PRIME = prime_max + ELSE IF (n.EQ.0) THEN + PRIME = 1 + ELSE IF (n.LE.prime_max) THEN + PRIME = npvec(n) + ELSE + PRIME = -1 + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) 'PRIME - Fatal error!' + write ( *, '(a,i8)' ) ' Illegal prime index N = ', n + write ( *, '(a,i8)' ) ' N should be between 1 and PRIME_MAX =', prime_max + stop 1 + END IF + + RETURN +END FUNCTION PRIME + + +SUBROUTINE FinalizeRadiationTransport() +!=================================================================================================================================== +!> Deallocating radiation variables +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_RadiationTrans_Vars +#if USE_MPI +USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_SHARED +USE MOD_MPI_Shared +USE MOD_Particle_Mesh_Vars ,ONLY: ElemSideNodeID2D_Shared_Win,SideNormalEdge2D_Shared_Win +#endif +USE MOD_Particle_Vars ,ONLY: Symmetry +USE MOD_Particle_Mesh_Vars ,ONLY: ElemSideNodeID2D_Shared,SideNormalEdge2D_Shared +!----------------------------------------------------------------------------------------------------------------------------------- +IMPLICIT NONE +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +!=================================================================================================================================== + +#if USE_MPI +! First, free every shared memory window. This requires MPI_BARRIER as per MPI3.1 specification +CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) +CALL UNLOCK_AND_FREE(RadiationElemAbsEnergy_Shared_Win) +CALL UNLOCK_AND_FREE(RadiationElemAbsEnergySpec_Shared_Win) +CALL UNLOCK_AND_FREE(RadTransPhotPerCell_Shared_Win) +CALL UNLOCK_AND_FREE(Radiation_Emission_Spec_Total_Shared_Win) +CALL UNLOCK_AND_FREE(RadTransObsVolumeFrac_Shared_Win) +IF(RadiationPhotonWaveLengthModel.EQ.1) CALL UNLOCK_AND_FREE(Radiation_Emission_Spec_Max_Shared_Win) +IF(Symmetry%Order.EQ.2)THEN + CALL UNLOCK_AND_FREE(ElemSideNodeID2D_Shared_Win) + CALL UNLOCK_AND_FREE(SideNormalEdge2D_Shared_Win) +END IF +CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) +#endif /*USE_MPI*/ +ADEALLOCATE(RadiationElemAbsEnergy_Shared) +ADEALLOCATE(RadiationElemAbsEnergySpec_Shared) +ADEALLOCATE(RadTransPhotPerCell_Shared) +ADEALLOCATE(Radiation_Emission_Spec_Total_Shared) +ADEALLOCATE(RadTransObsVolumeFrac_Shared) +ADEALLOCATE(Radiation_Emission_Spec_Max_Shared) +ADEALLOCATE(ElemSideNodeID2D_Shared) +ADEALLOCATE(SideNormalEdge2D_Shared) + +END SUBROUTINE FinalizeRadiationTransport + +END MODULE MOD_RadiationTrans_Init diff --git a/src/radiation/radiative_transfer/radtrans_main.f90 b/src/radiation/radiative_transfer/radtrans_main.f90 new file mode 100644 index 000000000..ab6f8db9b --- /dev/null +++ b/src/radiation/radiative_transfer/radtrans_main.f90 @@ -0,0 +1,580 @@ +!================================================================================================================================== +! Copyright (c) 2018 - 2019 Marcel Pfeiffer +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_RadTransport +!=================================================================================================================================== +! Module for the main radiation transport routines +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE + +INTERFACE RadTrans_main + MODULE PROCEDURE RadTrans_main +END INTERFACE + +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! Private Part --------------------------------------------------------------------------------------------------------------------- +! Public Part ---------------------------------------------------------------------------------------------------------------------- +PUBLIC :: RadTrans_main +!=================================================================================================================================== + +CONTAINS + +SUBROUTINE RadTrans_main() +!=================================================================================================================================== +!> Main routine for the Radiation Transport +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Particle_Mesh_Vars ,ONLY: GEO, nComputeNodeElems, ElemMidPoint_Shared, ElemVolume_Shared +USE MOD_RadiationTrans_Vars ,ONLY: Radiation_Emission_Spec_Total, RadTrans, RadEmiAdaptPhotonNum, RadTransObsVolumeFrac +USE MOD_RadiationTrans_Vars ,ONLY: RadiationDirectionModel, RadTransPhotPerCellLoc, RadObservationPoint +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +USE MOD_RadiationTrans_Vars ,ONLY: RadTransPhotPerCell, RadiationPhotonWaveLengthModel +USE MOD_RadiationTrans_Vars ,ONLY: RadObservationPointMethod +USE MOD_Photon_Tracking ,ONLY: PhotonTriaTracking, Photon2DSymTracking +USE MOD_Radiation_Vars ,ONLY: RadiationSwitches +USE MOD_DSMC_Vars ,ONLY: RadialWeighting +USE MOD_Mesh_Tools ,ONLY: GetGlobalElemID +USE MOD_Output ,ONLY: PrintStatusLineRadiation +USE MOD_MPI_Shared_Vars +USE MOD_MPI_Shared +USE MOD_Particle_Vars ,ONLY: Symmetry +#if USE_MPI +USE MOD_RadiationTrans_Vars ,ONLY: RadTransPhotPerCell_Shared_Win +#else +USE MOD_Mesh_Vars ,ONLY: nElems +#endif /*USE_MPI*/ +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: iElem, nPhotons, iPhot, globPhotNum, nPhotonsCN, photonCount, iPhotLoc, photVisCount, LocPhotNum, PhotDisp +INTEGER :: firstElem, lastElem, firstPhoton, lastPhoton +REAL :: RandRot(3,3) !, PartPos(1:3) +!=================================================================================================================================== + IF ((RadiationSwitches%RadType.EQ.3) .OR. (RadiationSwitches%RadType.EQ.4)) RETURN + +#if USE_MPI + firstElem = INT(REAL( myComputeNodeRank *nComputeNodeElems)/REAL(nComputeNodeProcessors))+1 + lastElem = INT(REAL((myComputeNodeRank+1)*nComputeNodeElems)/REAL(nComputeNodeProcessors)) +#else + firstElem = 1 + lastElem = nElems +#endif + SWRITE(UNIT_stdOut,'(A)') ' Distribute Photons to Processors ...' + IF (RadEmiAdaptPhotonNum) THEN + DO iElem = firstElem, lastElem + IF (RadObservationPoint%CalcFullSpectra) THEN + IF (Radiation_Emission_Spec_Total(iElem).GT.0.0) THEN + RadTransPhotPerCell(iElem) = RadTrans%NumPhotonsPerCell + ELSE + RadTransPhotPerCell(iElem) = 0 + END IF + ELSE + IF (RadTrans%GlobalRadiationPower .EQ. 0.0) THEN !!!!TODO: check!!! + RadTransPhotPerCell(iElem) = 0 + ELSE + IF (RadialWeighting%DoRadialWeighting) THEN + RadTransPhotPerCell(iElem) = INT(Radiation_Emission_Spec_Total(iElem)*ElemVolume_Shared(iElem)*RadTransObsVolumeFrac(iElem) & + /(1. + ElemMidPoint_Shared(2,iElem)/GEO%ymaxglob*(RadialWeighting%PartScaleFactor-1.)) & + / RadTrans%ScaledGlobalRadiationPower*RadTrans%GlobalPhotonNum + 0.5) + ELSE + RadTransPhotPerCell(iElem) = INT(Radiation_Emission_Spec_Total(iElem)*ElemVolume_Shared(iElem)*RadTransObsVolumeFrac(iElem) & + / RadTrans%GlobalRadiationPower*RadTrans%GlobalPhotonNum + 0.5) + END IF + END IF + END IF + END DO +#if USE_MPI + CALL BARRIER_AND_SYNC(RadTransPhotPerCell_Shared_Win ,MPI_COMM_SHARED) + IF(myComputeNodeRank.EQ.0) nPhotons = SUM(RadTransPhotPerCell(:)) + IF(nLeaderGroupProcs.GT.1)THEN + IF(myComputeNodeRank.EQ.0)THEN + CALL MPI_ALLREDUCE(MPI_IN_PLACE,nPhotons,1,MPI_INTEGER,MPI_SUM,MPI_COMM_LEADERS_SHARED,iError) + END IF + END IF + CALL MPI_BCAST(nPhotons,1, MPI_INTEGER,0,MPI_COMM_SHARED,iERROR) + nPhotonsCN = SUM(RadTransPhotPerCell(:)) + firstPhoton = INT(REAL( myComputeNodeRank) *REAL(nPhotonsCN)/REAL(nComputeNodeProcessors))+1 + lastPhoton = INT(REAL(myComputeNodeRank+1)*REAL(nPhotonsCN)/REAL(nComputeNodeProcessors)) + photonCount = 0 + DO iELem = 1, nComputeNodeElems + IF (photonCount.GT.lastPhoton) THEN + RadTransPhotPerCellLoc(iELem) = 0 + ELSE IF ((photonCount.GT.firstPhoton).AND.((photonCount+RadTransPhotPerCell(iElem)).LE.lastPhoton)) THEN + RadTransPhotPerCellLoc(iELem) = RadTransPhotPerCell(iElem) + ELSE IF ((photonCount.LT.firstPhoton).AND.((photonCount+RadTransPhotPerCell(iElem)).GT.lastPhoton)) THEN + RadTransPhotPerCellLoc(iELem) = lastPhoton - firstPhoton + 1 + ELSE IF ((photonCount+RadTransPhotPerCell(iElem)).GT.lastPhoton) THEN + RadTransPhotPerCellLoc(iELem) = lastPhoton - photonCount + ELSE IF ((photonCount+RadTransPhotPerCell(iElem)).GT.firstPhoton) THEN + RadTransPhotPerCellLoc(iELem) = photonCount+RadTransPhotPerCell(iElem) - firstPhoton + 1 + ELSE + RadTransPhotPerCellLoc(iELem) = 0 + END IF + photonCount = photonCount + RadTransPhotPerCell(iELem) + END DO +#else + RadTransPhotPerCellLoc(:) = RadTransPhotPerCell(:) + nPhotons = SUM(RadTransPhotPerCell(:)) +#endif /*USE_MPI*/ + RadTrans%GlobalPhotonNum = nPhotons + ELSE +#if USE_MPI + IF(myComputeNodeRank.EQ.0) RadTransPhotPerCell(:) = RadTrans%NumPhotonsPerCell + CALL BARRIER_AND_SYNC(RadTransPhotPerCell_Shared_Win ,MPI_COMM_SHARED) +#else + RadTransPhotPerCell(:) = RadTrans%NumPhotonsPerCell +#endif + RadTransPhotPerCellLoc(:) = 0.0 + RadTransPhotPerCellLoc(firstElem:lastElem) = RadTransPhotPerCell(firstElem:lastElem) + firstPhoton = 1 + END IF + + SWRITE(UNIT_stdOut,'(A)') ' Start Radiative Transport Calculation ...' + globPhotNum = 0 + photonCount = 0 + photVisCount = 0 + LocPhotNum = SUM(RadTransPhotPerCellLoc(:)) + PhotDisp = INT(LocPhotNum/100) + PhotDisp = MAX(1,PhotDisp) + DO iElem = 1, nComputeNodeElems + IF (RadTransPhotPerCellLoc(iElem).GT.0) THEN + IF (RadiationDirectionModel.EQ.2) RandRot = RandomRotMatrix() + locPhotLoop: DO iPhot = 1, RadTransPhotPerCellLoc(iElem) + IF(MPIroot.AND.(MOD(photVisCount,PhotDisp).EQ.0)) CALL PrintStatusLineRadiation(REAL(photVisCount),REAL(1),REAL(LocPhotNum),.TRUE.) + photVisCount = photVisCount + 1 + PhotonProps%PhotonPos(1:3) = SetPhotonPos(iElem, globPhotNum) + PhotonProps%PhotonLastPos(1:3) = PhotonProps%PhotonPos(1:3) + PhotonProps%ElemID = GetGlobalElemID(iElem) + IF ((photonCount.LT.firstPhoton)) THEN + iPhotLoc = firstPhoton - photonCount + iPhot - 1 + ELSE + iPhotLoc = iPhot + END IF + PhotonProps%PhotonDirection(1:3) = SetPhotonStartDirection(iElem, iPhotLoc, RandRot) + IF ((RadObservationPointMethod.EQ.2).AND.RadObservationPoint%CalcFullSpectra) THEN + PhotonProps%WaveLength = iPhotLoc + ELSE + IF (RadiationPhotonWaveLengthModel.EQ.1) THEN + PhotonProps%WaveLength = SetParticleWavelengthAR(iElem) + ELSE + PhotonProps%WaveLength = SetParticleWavelengthBiSec(iElem) + END IF + END IF + PhotonProps%PhotonEnergy = SetPhotonEnergy(iElem,PhotonProps%PhotonPos(1:3), PhotonProps%WaveLength) + IF (PhotonProps%PhotonEnergy.EQ.0.0) CYCLE locPhotLoop + IF(Symmetry%Axisymmetric) THEN + CALL Photon2DSymTracking() + ELSE + CALL PhotonTriaTracking() + END IF + END DO locPhotLoop + END IF + photonCount = photonCount + RadTransPhotPerCell(iELem) + END DO + +END SUBROUTINE RadTrans_main + +FUNCTION SetPhotonEnergy(iElem, Point, iWave) +!=================================================================================================================================== +!> assigns each photon an energy +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Globals_Vars, ONLY : Pi +USE MOD_RadiationTrans_Vars ,ONLY : RadEmiAdaptPhotonNum, Radiation_Emission_Spec_Total, RadTrans, RadTransPhotPerCell +USE MOD_RadiationTrans_Vars ,ONLY : RadObservationPoint, RadObservationPointMethod,RadTransObsVolumeFrac,RadObservationPOI +USE MOD_Particle_Mesh_Vars ,ONLY : ElemVolume_Shared +USE MOD_Radiation_Vars ,ONLY : RadiationParameter,Radiation_Emission_spec +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER, INTENT(IN) :: iElem +REAL, INTENT(IN) :: Point(3) +INTEGER, INTENT(IN), OPTIONAL :: iWave +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +REAL :: SetPhotonEnergy +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +!REAL :: ProjectedDist(3), Dist(3), ClosestPoint(3), FarthestPoint(3), Vec1(3), Vec2(3), fullangle +REAL :: cosTheta, Dist(3), DistNorm(3), spaceangle, absdistnorm +!=================================================================================================================================== +IF (RadEmiAdaptPhotonNum) THEN + SetPhotonEnergy = Radiation_Emission_Spec_Total(iElem)*ElemVolume_Shared(iElem)*RadTransObsVolumeFrac(iElem) / RadTransPhotPerCell(iElem) +ELSE + SetPhotonEnergy = Radiation_Emission_Spec_Total(iElem)*ElemVolume_Shared(iElem)*RadTransObsVolumeFrac(iElem) / (RadTrans%NumPhotonsPerCell) +END IF + +IF (RadObservationPointMethod.EQ.1) THEN + Dist(1:3) = Point(1:3) - RadObservationPoint%MidPoint(1:3) + absdistnorm = VECNORM(Dist(1:3)) + DistNorm(1:3) = Dist(1:3)/absdistnorm + cosTheta = DOT_PRODUCT(RadObservationPoint%ViewDirection(1:3),DistNorm(1:3))/(VECNORM(RadObservationPoint%ViewDirection(1:3))*VECNORM(DistNorm(1:3))) + spaceangle = cosTheta * RadObservationPoint%Area/(absdistnorm*absdistnorm) +! ProjectedDist(1:3) = Dist(1:3) - DOT_PRODUCT(RadObservationPoint%ViewDirection(1:3),Dist(1:3))*RadObservationPoint%ViewDirection(1:3) +! ClosestPoint(1:3) = RadObservationPoint%MidPoint(1:3) + RadObservationPoint%Diameter/2.*ProjectedDist(1:3)/VECNORM(ProjectedDist(1:3)) +! FarthestPoint(1:3) = RadObservationPoint%MidPoint(1:3) - RadObservationPoint%Diameter/2.*ProjectedDist(1:3)/VECNORM(ProjectedDist(1:3)) +! Vec1(1:3) = ClosestPoint(1:3) - Point(1:3) +! Vec2(1:3) = FarthestPoint(1:3) - Point(1:3) +! fullangle = ACOS(DOT_PRODUCT(Vec1,Vec2)/(VECNORM(Vec1)*VECNORM(Vec2))) + SetPhotonEnergy = SetPhotonEnergy * spaceangle/(4.*Pi) +ELSEIF (RadObservationPointMethod.EQ.2) THEN + IF (RadObservationPoint%CalcFullSpectra) THEN + SetPhotonEnergy = Radiation_Emission_Spec(iWave, iElem) * RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor & + *ElemVolume_Shared(iElem)*RadTransObsVolumeFrac(iElem) + ELSE + SetPhotonEnergy = SetPhotonEnergy /(4.*Pi) + END IF + SetPhotonEnergy = SetPhotonEnergy / (ElemVolume_Shared(iElem)*RadTransObsVolumeFrac(iElem))*RadObservationPOI(7, iElem) +END IF + +END FUNCTION SetPhotonEnergy + +FUNCTION SetPhotonPos(iElem, globPhotNum) +!=================================================================================================================================== +!> assigns each photon a postion +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_RadiationTrans_Vars, ONLY : RadiationPhotonPosModel, RadObservationPointMethod, RadObservationPOI +USE MOD_Particle_Mesh_Tools, ONLY : ParticleInsideQuad3D +USE MOD_RadiationTrans_Init, ONLY : HALTON +!USE MOD_PARTICLE_Vars, ONLY : Symmetry2DAxisymmetric +USE MOD_Particle_Mesh_Vars, ONLY : BoundsOfElem_Shared +USE MOD_Mesh_Tools, ONLY: GetGlobalElemID +USE MOD_Photon_TrackingTools, ONLY: PointInObsCone +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER, INTENT(IN) :: iElem +INTEGER, INTENT(INOUT) :: globPhotNum +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +REAL :: SetPhotonPos(3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +LOGICAL :: InsideFlag +INTEGER :: globElemID +!=================================================================================================================================== + InsideFlag=.FALSE. + globElemID = GetGlobalElemID(iElem) + ASSOCIATE( Bounds => BoundsOfElem_Shared(1:2,1:3,globElemID) ) + IF (RadObservationPointMethod.EQ.2) THEN + SetPhotonPos(1:3) = RadObservationPOI(1:3, iElem) + 0.5*(RadObservationPOI(4:6,iElem)-RadObservationPOI(1:3,iElem)) + CALL ParticleInsideQuad3D(SetPhotonPos,globElemID,InsideFlag) + IF (.NOT.InsideFlag) THEN + IPWRITE(*,*) 'Photonpos not in Element! Pos:',SetPhotonPos + CALL abort(& + __STAMP__& + ,' Photon not in Element', iElem) + END IF + ELSE + DO WHILE(.NOT.InsideFlag) + SELECT CASE(RadiationPhotonPosModel) + CASE(1) + CALL RANDOM_NUMBER(SetPhotonPos) + CASE(2) + globPhotNum = globPhotNum + 1 + CALL HALTON(globPhotNum,3,SetPhotonPos) + CASE DEFAULT + CALL abort(& + __STAMP__& + ,' ERROR: Radiation-PhotonPosModel not implemented!. (unknown case)') + END SELECT !PartBound%MapToPartBC(BC(SideID) + SetPhotonPos = Bounds(1,:) + SetPhotonPos*(Bounds(2,:)-Bounds(1,:)) + ! IF (Symmetry2DAxisymmetric) SetPhotonPos(3) = 0.0 + CALL ParticleInsideQuad3D(SetPhotonPos,globElemID,InsideFlag) + IF (RadObservationPointMethod.EQ.1) THEN + IF (InsideFlag) THEN + InsideFlag = PointInObsCone(SetPhotonPos) + END IF + END IF + END DO + END IF + END ASSOCIATE +END FUNCTION SetPhotonPos + +FUNCTION SetPhotonStartDirection(iElem, iPhot, RandRot) +!=================================================================================================================================== +! assigns each photon a velocity vector (direction velocity is speed of light) +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Globals_Vars ,ONLY: Pi +USE MOD_RadiationTrans_Vars ,ONLY: RadiationDirectionModel, RadTransPhotPerCell, RadObservationPointMethod,RadObservationPoint +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER, INTENT(IN) :: iElem, iPhot +REAL, INTENT(IN) :: RandRot(3,3) +!----------------------------------------------------------------------------------------------------------------------------------- +! INOUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +REAL :: SetPhotonStartDirection(3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: iRan,RandomDirection(2), X_new, Y_new, start, incr, SpiralPos, SpiralStep +INTEGER :: RadMod +!=================================================================================================================================== + SELECT CASE(RadiationDirectionModel) + CASE(1) + RadMod = RadiationDirectionModel + CASE(2) + IF (RadTransPhotPerCell(iElem).EQ.1) THEN + RadMod = 1 + ELSE + RadMod = RadiationDirectionModel + END IF + CASE DEFAULT + CALL abort(& + __STAMP__& + ,' ERROR: Radiation-DirectionModel not implemented!. (unknown case)') + END SELECT !PartBound%MapToPartBC(BC(SideID) + IF (RadObservationPointMethod.EQ.1) THEN + CALL RANDOM_NUMBER(iRan) + RandomDirection(1) = RadObservationPoint%Diameter/2. * SQRT(iRan) + CALL RANDOM_NUMBER(iRan) + RandomDirection(2) = iRan * 2. * Pi + SetPhotonStartDirection(1) = 0.0 + SetPhotonStartDirection(2) = RandomDirection(1) * COS(RandomDirection(2)) + SetPhotonStartDirection(3) = RandomDirection(1) * SIN(RandomDirection(2)) + SetPhotonStartDirection(1:3) = MATMUL(RadObservationPoint%OrthoNormBasis, SetPhotonStartDirection(1:3)) + SetPhotonStartDirection(1:3) = SetPhotonStartDirection(1:3) + RadObservationPoint%MidPoint(1:3) + SetPhotonStartDirection(1:3) = SetPhotonStartDirection(1:3) - PhotonProps%PhotonPos(1:3) + SetPhotonStartDirection(1:3) = SetPhotonStartDirection(1:3) / VECNORM(SetPhotonStartDirection(1:3)) + ELSEIF (RadObservationPointMethod.EQ.2) THEN +! SetPhotonStartDirection(1:3) = RadObservationPoint%MidPoint(1:3) +! SetPhotonStartDirection(1:3) = SetPhotonStartDirection(1:3) - RadObservationPoint%ViewDirection(1:3) + SetPhotonStartDirection(1:3) = -RadObservationPoint%ViewDirection(1:3) + SetPhotonStartDirection(1:3) = SetPhotonStartDirection(1:3) / VECNORM(SetPhotonStartDirection(1:3)) + ELSE + SELECT CASE(RadMod) + CASE(1) + CALL RANDOM_NUMBER(iRan) + RandomDirection(1) = 2.*iRan - 1. + CALL RANDOM_NUMBER(iRan) + RandomDirection(2) = 2.*Pi*iRan - Pi + SetPhotonStartDirection(1) = SIN(RandomDirection(2))*SQRT(1.-RandomDirection(1)**2.) + SetPhotonStartDirection(2) = COS(RandomDirection(2))*SQRT(1.-RandomDirection(1)**2.) + SetPhotonStartDirection(3) = RandomDirection(1) + CASE(2) + SpiralStep = 0.1+1.2*REAL(RadTransPhotPerCell(iElem)) + start = (-1. + 1./(REAL(RadTransPhotPerCell(iElem))-1.)) + incr = (2.-2./(REAL(RadTransPhotPerCell(iElem))-1.))/(REAL(RadTransPhotPerCell(iElem))-1.) + SpiralPos = start + (REAL(iPhot)-1.) *incr + X_new = SpiralPos * SpiralStep + Y_new = Pi/2.*SIGN(1.,SpiralPos)*(1.-SQRT(1.-ABS(SpiralPos))) + SetPhotonStartDirection(1) = COS(X_new)*COS(Y_new) + SetPhotonStartDirection(2) = SIN(X_new)*COS(Y_new) + SetPhotonStartDirection(3) = SIN(Y_new) + SetPhotonStartDirection(1:3) = MATMUL(RandRot, SetPhotonStartDirection(1:3)) + CASE DEFAULT + CALL abort(& + __STAMP__& + ,' ERROR: Radiation-DirectionModel not implemented!. (unknown case)') + END SELECT !PartBound%MapToPartBC(BC(SideID) + END IF + +END FUNCTION SetPhotonStartDirection + +FUNCTION RandomRotMatrix() +!=================================================================================================================================== +! Rotation matrix with random rotational angle to avoid preferred directions +!=================================================================================================================================== +! MODULES + USE MOD_Globals_Vars, ONLY : Pi +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES + REAL :: RandomRotMatrix(3,3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + REAL :: alpha(3) , A(3,3) +!=================================================================================================================================== + CALL RANDOM_NUMBER(alpha) + alpha(1:3) = 2.*alpha(1:3)*Pi + RandomRotMatrix = RESHAPE((/1.,0.,0.,0.,COS(alpha(1)),SIN(alpha(1)),0.,-SIN(alpha(1)), COS(alpha(1))/),(/3,3/)) + A = RESHAPE((/COS(alpha(2)),0.,-SIN(alpha(2)),0.,1.,0.,SIN(alpha(2)),0.0, COS(alpha(2))/),(/3,3/)) + RandomRotMatrix = MATMUL(A,RandomRotMatrix) + A = RESHAPE((/COS(alpha(3)),SIN(alpha(3)),0.,-SIN(alpha(3)),COS(alpha(3)),0.,0.,0.0, 1./),(/3,3/)) + RandomRotMatrix = MATMUL(A, RandomRotMatrix) + +END FUNCTION RandomRotMatrix + + +FUNCTION SetParticleWavelengthAR(iElem) +!=================================================================================================================================== +! assigns wavelength to each photon (acceptance rejection) +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Globals_Vars, ONLY : Pi +USE MOD_RadiationTrans_Vars, ONLY : Radiation_Emission_Spec_Max +USE MOD_Radiation_Vars, ONLY: Radiation_Emission_spec, RadiationParameter +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER, INTENT(IN) :: iElem +!----------------------------------------------------------------------------------------------------------------------------------- +! INOUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +INTEGER :: SetParticleWavelengthAR +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: iWaveLength +REAL :: iRan, iRadPower +!=================================================================================================================================== + +CALL RANDOM_NUMBER(iRan) +iWaveLength = INT(RadiationParameter%WaveLenDiscrCoarse*iRan) + 1 +IF ((RadiationParameter%WaveLenReductionFactor.GT.1).AND.(iWaveLength.EQ.RadiationParameter%WaveLenDiscrCoarse)) THEN + IF (MOD(RadiationParameter%WaveLenDiscr,RadiationParameter%WaveLenDiscrCoarse).NE.0) THEN + iRadPower = 4.*Pi*Radiation_Emission_Spec(RadiationParameter%WaveLenDiscrCoarse, iElem) * RadiationParameter%WaveLenIncr & + * (1.+RadiationParameter%WaveLenReductionFactor) + ELSE + iRadPower = 4.*Pi*Radiation_Emission_Spec(iWaveLength,iElem)*RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor + END IF +ELSE + iRadPower = 4.*Pi*Radiation_Emission_Spec(iWaveLength,iElem)*RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor +END IF +CALL RANDOM_NUMBER(iRan) +DO WHILE (iRan.GT.(iRadPower/Radiation_Emission_Spec_Max(iElem))) + CALL RANDOM_NUMBER(iRan) + iWaveLength = INT(RadiationParameter%WaveLenDiscrCoarse*iRan) + 1 + IF ((RadiationParameter%WaveLenReductionFactor.GT.1).AND.(iWaveLength.EQ.RadiationParameter%WaveLenDiscrCoarse)) THEN + IF (MOD(RadiationParameter%WaveLenDiscr,RadiationParameter%WaveLenDiscrCoarse).NE.0) THEN + iRadPower = 4.*Pi*Radiation_Emission_Spec(RadiationParameter%WaveLenDiscrCoarse, iElem) * RadiationParameter%WaveLenIncr & + * (1.+RadiationParameter%WaveLenReductionFactor) + ELSE + iRadPower = 4.*Pi*Radiation_Emission_Spec(iWaveLength,iElem)*RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor + END IF + ELSE + iRadPower = 4.*Pi*Radiation_Emission_Spec(iWaveLength,iElem)*RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor + END IF + CALL RANDOM_NUMBER(iRan) +END DO +SetParticleWavelengthAR = iWaveLength + +END FUNCTION SetParticleWavelengthAR + + +FUNCTION SetParticleWavelengthBiSec(iElem) +!=================================================================================================================================== +! assigns wavelength to each photon (bisection) +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Globals_Vars, ONLY : Pi +USE MOD_RadiationTrans_Vars, ONLY : Radiation_Emission_Spec_Total +USE MOD_Radiation_Vars, ONLY: Radiation_Emission_spec, RadiationParameter +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER, INTENT(IN) :: iElem +!----------------------------------------------------------------------------------------------------------------------------------- +! INOUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +INTEGER :: SetParticleWavelengthBiSec +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: iWaveLength, iWave, iWaveOld, iWaveMin, iWaveMax +REAL :: iRan, iRadPower, iRadPower2 +!=================================================================================================================================== + + CALL RANDOM_NUMBER(iRan) + iWaveOld = 1 + iWaveLength = INT(RadiationParameter%WaveLenDiscrCoarse/2) + iWaveMin = 1 + iWaveMax = RadiationParameter%WaveLenDiscrCoarse + IF (iWaveLength.EQ.RadiationParameter%WaveLenDiscrCoarse) THEN + iRadPower = Radiation_Emission_Spec_Total(iElem) + ELSE + iRadPower = 0.0 + DO iWave = 1, iWaveLength + iRadPower = iRadPower + 4.*Pi*Radiation_Emission_Spec(iWave,iElem)*RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor + END DO + END IF + + DO + IF (iRan.GT.(iRadPower/Radiation_Emission_Spec_Total(iElem)))THEN + iWaveMin = iWaveLength + ELSE + iWaveMax = iWaveLength + END IF + iWaveOld = iWaveLength + iWaveLength = INT((iWaveMax+iWaveMin)/2) + IF (iWaveLength.EQ.RadiationParameter%WaveLenDiscrCoarse) THEN + iRadPower = Radiation_Emission_Spec_Total(iElem) + ELSE + iRadPower = 0.0 + DO iWave = 1, iWaveLength + iRadPower = iRadPower + 4.*Pi*Radiation_Emission_Spec(iWave,iElem)*RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor + END DO + END IF + IF (ABS(iWaveOld-iWaveLength).LE.1) EXIT + + END DO + + iWaveOld = iWaveLength + IF (iRan.LT.(iRadPower/Radiation_Emission_Spec_Total(iElem))) THEN + IF (iWaveLength.EQ.1) THEN + iWaveLength = iWaveLength + ELSE + iWaveLength = iWaveLength - 1 + iRadPower2 = 0.0 + DO iWave = 1, iWaveLength + iRadPower2 = iRadPower2 + 4.*Pi*Radiation_Emission_Spec(iWave,iElem)*RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor + END DO + IF (ABS(iRan-(iRadPower/Radiation_Emission_Spec_Total(iElem))).LT.ABS(iRan-(iRadPower2/Radiation_Emission_Spec_Total(iElem)))) THEN + iWaveLength = iWaveOld + END IF + END IF + ELSE + iWaveLength = iWaveLength + 1 + iRadPower2 = 0.0 + DO iWave = 1, iWaveLength + iRadPower2 = iRadPower2 + 4.*Pi*Radiation_Emission_Spec(iWave,iElem)*RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor + END DO + IF (ABS(iRan-(iRadPower/Radiation_Emission_Spec_Total(iElem))).LT.ABS(iRan-(iRadPower2/Radiation_Emission_Spec_Total(iElem)))) THEN + iWaveLength = iWaveOld + END IF + END IF + SetParticleWavelengthBiSec = iWaveLength + +END FUNCTION SetParticleWavelengthBiSec + +END MODULE MOD_RadTransport diff --git a/src/radiation/radiative_transfer/radtrans_output.f90 b/src/radiation/radiative_transfer/radtrans_output.f90 new file mode 100644 index 000000000..79608fa10 --- /dev/null +++ b/src/radiation/radiative_transfer/radtrans_output.f90 @@ -0,0 +1,478 @@ +!================================================================================================================================== +! Copyright (c) 2018 - 2019 Marcel Pfeiffer +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_RadTrans_Output +!=================================================================================================================================== +! Module for output of radiative transfer solver +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE + +INTERFACE WriteRadiationToHDF5 + MODULE PROCEDURE WriteRadiationToHDF5 +END INTERFACE + + +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! Private Part --------------------------------------------------------------------------------------------------------------------- +! Public Part ---------------------------------------------------------------------------------------------------------------------- +PUBLIC :: WriteRadiationToHDF5 +!=================================================================================================================================== + +CONTAINS + +SUBROUTINE WriteRadiationToHDF5() +!=================================================================================================================================== +! Writes Radiation values to HDF5 +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_PreProc +USE MOD_io_HDF5 +USE MOD_HDF5_output ,ONLY: WriteArrayToHDF5,WriteAttributeToHDF5,WriteHDF5Header +USE MOD_Mesh_Vars ,ONLY: offsetElem,nGlobalElems, MeshFile +USE MOD_RadiationTrans_Vars ,ONLY: RadObservationPointMethod, RadObservation_Emission, RadObservationPoint +USE MOD_RadiationTrans_Vars ,ONLY: Radiation_Emission_Spec_Total, RadTransPhotPerCell, RadObservation_EmissionPart +USE MOD_RadiationTrans_Vars ,ONLY: ObservationDoConvolution, RadObservation_Emission_Conv +USE MOD_Globals_Vars ,ONLY: ProjectName +USE MOD_Particle_Mesh_Vars ,ONLY: ElemVolume_Shared +USE MOD_Radiation_Vars ,ONLY: RadiationSwitches, Radiation_ElemEnergy_Species, RadiationParameter, Radiation_Absorption_Spec +USE MOD_Particle_Vars ,ONLY: nSpecies +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +USE MOD_Photon_TrackingOutput,ONLY:WritePhotonSurfSampleToHDF5 +#if USE_MPI +USE MOD_RadiationTrans_Vars ,ONLY: RadiationElemAbsEnergySpec_Shared, RadiationElemAbsEnergy_Shared +#else +USE MOD_RadiationTrans_Vars ,ONLY: RadiationElemAbsEnergySpec, RadiationElemAbsEnergy +#endif /*USE_MPI*/ +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +CHARACTER(LEN=255) :: FileString,Statedummy +CHARACTER(LEN=255) :: SpecID +INTEGER :: nVal, iElem, nVar, iSpec, nVarCount, nVarSpec, CNElemID, iWave +REAL, ALLOCATABLE :: TempOutput(:,:) +CHARACTER(LEN=255), ALLOCATABLE :: StrVarNames(:) +REAL :: tmpPartNum, tmpEmission(2) +INTEGER :: iWavetmp(2) +!=================================================================================================================================== +SWRITE(UNIT_stdOut,'(a)',ADVANCE='NO') ' WRITE Radiation TO HDF5 FILE...' +FileString=TRIM(ProjectName)//'_RadiationState.h5' +Statedummy = 'RadiationState' +IF (RadiationSwitches%RadType.EQ.1) THEN + nVarSpec=2 ! _Emission, _Absorption + nVar=nVarSpec*nSpecies+5 ! nVarSpec + Total_Emission, Total_Absorption, Total_Heatflux, and Total_PhotonNum +ELSE + nVar=4 +END IF + +ALLOCATE(StrVarNames(nVar)) +ALLOCATE(TempOutput(nVar, PP_nElems)) + +IF (RadiationSwitches%RadType.EQ.1) THEN + nVarCount=0 + DO iSpec=1, nSpecies + WRITE(SpecID,'(I3.3)') iSpec + StrVarNames(nVarCount+1)='Spec'//TRIM(SpecID)//'_Emission' + StrVarNames(nVarCount+2)='Spec'//TRIM(SpecID)//'_Absorption' + nVarCount=nVarCount+nVarSpec + + END DO + StrVarNames(nVarCount+1)='Total_Emission' + StrVarNames(nVarCount+2)='Total_Absorption' + StrVarNames(nVarCount+3)='Total_Heatflux' + StrVarNames(nVarCount+4)='Total_PhotonNum' + StrVarNames(nVarCount+5)='Mean_OpticalDepth' +ELSE + StrVarNames(1)='Total_Emission' + StrVarNames(2)='Total_Absorption' + StrVarNames(3)='Total_Heatflux' + StrVarNames(4)='Total_PhotonNum' +END IF + +IF(MPIRoot) THEN + CALL OpenDataFile(FileString,create=.TRUE.,single=.TRUE.,readOnly=.FALSE.) + CALL WriteHDF5Header(Statedummy,File_ID) + CALL WriteAttributeToHDF5(File_ID,'VarNamesAdd',nVar,StrArray=StrVarNames) + CALL WriteAttributeToHDF5(File_ID,'MeshFile',1,StrScalar=(/TRIM(MeshFile)/)) + CALL CloseDataFile() +END IF +#if USE_MPI +CALL MPI_ExchangeRadiationInfo() +#endif /*USE_MPI*/ + +CALL OpenDataFile(FileString,create=.false.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) + +#if USE_MPI +ASSOCIATE( RadiationElemAbsEnergySpec => RadiationElemAbsEnergySpec_Shared,& + RadiationElemAbsEnergy => RadiationElemAbsEnergy_Shared ) +#endif /*USE_MPI*/ + +IF (RadiationSwitches%RadType.EQ.1) THEN + DO iElem=1,PP_nElems + CNElemID = GetCNElemID(iElem+offSetElem) + nVarCount=0 + DO iSpec=1, nSpecies + TempOutput(nVarCount+1, iElem) = Radiation_ElemEnergy_Species(iSpec,CNElemID,1) + TempOutput(nVarCount+2, iElem) = RadiationElemAbsEnergySpec(iSpec, iElem+offSetElem)/ ElemVolume_Shared(CNElemID) + nVarCount=nVarCount+nVarSpec + END DO + TempOutput((nVarSpec*nSpecies+1), iElem) = Radiation_Emission_Spec_Total(CNElemID) + TempOutput((nVarSpec*nSpecies+2), iElem) = SUM(RadiationElemAbsEnergySpec(:, iElem+offSetElem))/ ElemVolume_Shared(CNElemID) + TempOutput(nVarSpec*nSpecies+3, iElem) = SUM(Radiation_ElemEnergy_Species(:,CNElemID,1))- SUM(RadiationElemAbsEnergySpec(:, iElem+offSetElem))/ ElemVolume_Shared(CNElemID) + TempOutput(nVarSpec*nSpecies+4, iElem) = RadTransPhotPerCell(CNElemID) + IF (RadiationElemAbsEnergy(2,iElem+offSetElem).GT.0) THEN + TempOutput(nVarSpec*nSpecies+5, iElem) = RadiationElemAbsEnergy(1,iElem+offSetElem)/RadiationElemAbsEnergy(2,iElem+offSetElem) + ELSE + TempOutput(nVarSpec*nSpecies+5, iElem) = 0.0 + END IF + END DO +ELSE IF (RadiationSwitches%RadType.EQ.2) THEN + DO iElem=1, PP_nElems + CNElemID = GetCNElemID(iElem+offSetElem) + TempOutput(1, iElem) = Radiation_Emission_Spec_Total(CNElemID) + TempOutput(2, iElem) = RadiationElemAbsEnergySpec(1,iElem+offSetElem)/ElemVolume_Shared(CNElemID) + TempOutput(3, iElem) = Radiation_Emission_Spec_Total(CNElemID)- RadiationElemAbsEnergySpec(1,iElem+offSetElem)/ElemVolume_Shared(CNElemID) + TempOutput(4, iElem) = RadTransPhotPerCell(CNElemID) + END DO +ELSE IF (RadiationSwitches%RadType.EQ.3) THEN + DO iElem=1, PP_nElems + CNElemID = GetCNElemID(iElem+offSetElem) + TempOutput(1, iElem) = Radiation_Emission_Spec_Total(CNElemID) + TempOutput(2, iElem) = 0.0 + DO iWave = 1, RadiationParameter%WaveLenDiscr + TempOutput(2, iElem) = TempOutput(2, iElem) + Radiation_Absorption_Spec(iWave, iElem+offSetElem) * RadiationParameter%WaveLenIncr + END DO + TempOutput(3, iElem) = Radiation_Emission_Spec_Total(CNElemID) - TempOutput(2, iElem) + TempOutput(4, iElem) = RadTransPhotPerCell(CNElemID) + END DO +ELSE IF (RadiationSwitches%RadType.EQ.4) THEN + DO iElem=1, PP_nElems + CNElemID = GetCNElemID(iElem+offSetElem) + TempOutput(1, iElem) = Radiation_Emission_Spec_Total(CNElemID) + TempOutput(2, iElem) = 0.0 + DO iWave = 1, RadiationParameter%WaveLenDiscr + TempOutput(2, iElem) = TempOutput(2, iElem) + Radiation_Absorption_Spec(iWave, iElem+offSetElem) * RadiationParameter%WaveLenIncr + END DO + TempOutput(3, iElem) = Radiation_Emission_Spec_Total(CNElemID) - TempOutput(2, iElem) + TempOutput(4, iElem) = RadTransPhotPerCell(CNElemID) + END DO +ELSE + CALL abort(__STAMP__,' ERROR: Radiation type is not implemented! (unknown case)') +END IF + +#if USE_MPI +END ASSOCIATE +#endif /*USE_MPI*/ + +nVal=nGlobalElems ! For the MPI case this must be replaced by the global number of elements (sum over all procs) +ASSOCIATE (& + nVar => INT(nVar,IK) ,& + nGlobalElems => INT(nGlobalElems,IK) ,& + offsetElem => INT(offsetElem,IK) ,& + PP_nElems => INT(PP_nElems,IK)) + CALL WriteArrayToHDF5(DataSetName='ElemData', rank=2,& + nValGlobal=(/nVar, nGlobalElems/),& + nVal= (/nVar, PP_nElems/),& + offset= (/0_IK, offsetElem /),& + collective=.TRUE., RealArray=TempOutput(:,:)) +END ASSOCIATE +CALL CloseDataFile() +SWRITE(*,*) 'DONE' + +CALL WritePhotonSurfSampleToHDF5() + +IF (RadObservationPointMethod.GT.0) THEN +#if USE_MPI + IF (myRank.EQ.0) THEN + CALL MPI_REDUCE(MPI_IN_PLACE,RadObservation_Emission,RadiationParameter%WaveLenDiscrCoarse,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) + ELSE + CALL MPI_REDUCE(RadObservation_Emission,0 ,RadiationParameter%WaveLenDiscrCoarse,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) + ENDIF + IF (myRank.EQ.0) THEN + CALL MPI_REDUCE(MPI_IN_PLACE,RadObservation_EmissionPart,RadiationParameter%WaveLenDiscrCoarse,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) + ELSE + CALL MPI_REDUCE(RadObservation_EmissionPart,0 ,RadiationParameter%WaveLenDiscrCoarse,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS,IERROR) + ENDIF +#endif /*USE_MPI*/ + IF (myRank.EQ.0) THEN + IF(ObservationDoConvolution) THEN + + CALL SpectralConvolution(RadObservation_Emission,RadObservation_Emission_Conv) + OPEN(unit=20,file='Radiation_ObservationPoint.csv', status='replace',action='write') + WRITE(20,*) 'x,y1,y2,y3' + IF (RadObservationPointMethod.EQ.1) THEN + IF (RadiationParameter%WaveLenReductionFactor.NE.1) THEN + DO iWave=1, RadiationParameter%WaveLenDiscrCoarse + WRITE(20,*) RadiationParameter%WaveLenCoarse(iWave)*1.E10,',',RadObservation_Emission(iWave)/RadObservationPoint%Area,',',RadObservation_EmissionPart(iWave),',',RadObservation_Emission_Conv(iWave)/RadObservationPoint%Area + END DO + ELSE + IF (RadiationParameter%WaveLenReductionFactorOutput.GT.1) THEN + tmpPartNum=0.; tmpEmission=0.; iWavetmp(1)=0; iWavetmp(2)=1 + DO iWave=1, RadiationParameter%WaveLenDiscrCoarse + IF (MOD(iWave,RadiationParameter%WaveLenReductionFactorOutput).EQ.0) THEN + iWavetmp(1) = iWavetmp(1) + 1 + tmpPartNum = tmpPartNum + RadObservation_EmissionPart(iWave) + tmpEmission(1) = tmpEmission(1) + RadObservation_Emission(iWave) + tmpEmission(2) = tmpEmission(2) + RadObservation_Emission_Conv(iWave) + WRITE(20,*) (RadiationParameter%WaveLen(iWavetmp(2))+RadiationParameter%WaveLen(iWavetmp(2)+iWavetmp(1)-1))/2.*1.E10,',',tmpEmission(1)/RadObservationPoint%Area,',',tmpPartNum,',',tmpEmission(2)/RadObservationPoint%Area + tmpPartNum = 0.; tmpEmission= 0. + iWavetmp(1)=0; iWavetmp(2)=iWave + ELSE + iWavetmp(1) = iWavetmp(1) + 1 + tmpPartNum = tmpPartNum + RadObservation_EmissionPart(iWave) + tmpEmission(1) = tmpEmission(1) + RadObservation_Emission(iWave) + tmpEmission(2) = tmpEmission(2) + RadObservation_Emission_Conv(iWave) + END IF + END DO + ELSE + DO iWave=1, RadiationParameter%WaveLenDiscrCoarse + WRITE(20,*) RadiationParameter%WaveLen(iWave)*1.E10,',',RadObservation_Emission(iWave)/RadObservationPoint%Area,',',RadObservation_EmissionPart(iWave),',',RadObservation_Emission_Conv(iWave)/RadObservationPoint%Area + END DO + END IF + END IF + ELSEIF (RadObservationPointMethod.EQ.2) THEN + IF (RadiationParameter%WaveLenReductionFactor.NE.1) THEN + DO iWave=1, RadiationParameter%WaveLenDiscrCoarse + WRITE(20,*) RadiationParameter%WaveLenCoarse(iWave)*1.E10,',',RadObservation_Emission(iWave),',',RadObservation_EmissionPart(iWave),',',RadObservation_Emission_Conv(iWave) + END DO + ELSE + IF (RadiationParameter%WaveLenReductionFactorOutput.GT.1) THEN + tmpPartNum=0.; tmpEmission=0.; iWavetmp(1)=0; iWavetmp(2)=1 + DO iWave=1, RadiationParameter%WaveLenDiscrCoarse + IF (MOD(iWave,RadiationParameter%WaveLenReductionFactorOutput).EQ.0) THEN + iWavetmp(1) = iWavetmp(1) + 1 + tmpPartNum = tmpPartNum + RadObservation_EmissionPart(iWave) + tmpEmission(1) = tmpEmission(1) + RadObservation_Emission(iWave) + tmpEmission(2) = tmpEmission(2) + RadObservation_Emission_Conv(iWave) + WRITE(20,*) (RadiationParameter%WaveLen(iWavetmp(2))+RadiationParameter%WaveLen(iWavetmp(2)+iWavetmp(1)-1))/2.*1.E10,',',tmpEmission(1),',',tmpPartNum,',',tmpEmission(2) + tmpPartNum = 0.; tmpEmission= 0. + iWavetmp(1)=0; iWavetmp(2)=iWave + ELSE + iWavetmp(1) = iWavetmp(1) + 1 + tmpPartNum = tmpPartNum + RadObservation_EmissionPart(iWave) + tmpEmission(1) = tmpEmission(1) + RadObservation_Emission(iWave) + tmpEmission(2) = tmpEmission(2) + RadObservation_Emission_Conv(iWave) + END IF + END DO + ELSE + DO iWave=1, RadiationParameter%WaveLenDiscrCoarse + WRITE(20,*) RadiationParameter%WaveLen(iWave)*1.E10,',',RadObservation_Emission(iWave),',',RadObservation_EmissionPart(iWave),',',RadObservation_Emission_Conv(iWave) + END DO + END IF + END IF + END IF + CLOSE(unit=20) + ELSE + OPEN(unit=20,file='Radiation_ObservationPoint.csv', status='replace',action='write') + WRITE(20,*) 'x,y1,y2' + IF (RadObservationPointMethod.EQ.1) THEN + IF (RadiationParameter%WaveLenReductionFactor.NE.1) THEN + DO iWave=1, RadiationParameter%WaveLenDiscrCoarse + WRITE(20,*) RadiationParameter%WaveLenCoarse(iWave)*1.E10,',',RadObservation_Emission(iWave)/RadObservationPoint%Area,',',RadObservation_EmissionPart(iWave) + END DO + ELSE + DO iWave=1, RadiationParameter%WaveLenDiscrCoarse + WRITE(20,*) RadiationParameter%WaveLen(iWave)*1.E10,',',RadObservation_Emission(iWave)/RadObservationPoint%Area,',',RadObservation_EmissionPart(iWave) + END DO + END IF + ELSEIF (RadObservationPointMethod.EQ.2) THEN + IF (RadiationParameter%WaveLenReductionFactor.NE.1) THEN + DO iWave=1, RadiationParameter%WaveLenDiscrCoarse + WRITE(20,*) RadiationParameter%WaveLenCoarse(iWave)*1.E10,',',RadObservation_Emission(iWave),',',RadObservation_EmissionPart(iWave) + END DO + ELSE + DO iWave=1, RadiationParameter%WaveLenDiscrCoarse + WRITE(20,*) RadiationParameter%WaveLen(iWave)*1.E10,',',RadObservation_Emission(iWave),',',RadObservation_EmissionPart(iWave) + END DO + END IF + END IF + CLOSE(unit=20) + END IF + + END IF +END IF + +END SUBROUTINE WriteRadiationToHDF5 + + +#if USE_MPI +SUBROUTINE MPI_ExchangeRadiationInfo() +!=================================================================================================================================== +! MPI routine for output of radiative transfer solver +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_PreProc +USE MOD_RadiationTrans_Vars ,ONLY: RadiationElemAbsEnergy, RadiationElemAbsEnergy_Shared, RadiationElemAbsEnergy_Shared_Win +USE MOD_RadiationTrans_Vars ,ONLY: RadiationElemAbsEnergySpec, RadiationElemAbsEnergySpec_Shared, RadiationElemAbsEnergySpec_Shared_Win +USE MOD_Mesh_Vars ,ONLY: nGlobalElems +USE MOD_MPI_Shared_Vars +USE MOD_MPI_Shared +USE MOD_Particle_Vars ,ONLY: nSpecies +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +INTEGER :: MessageSize +!=================================================================================================================================== +! collect the information from the proc-local shadow arrays in the compute-node shared array +MessageSize = 2*nGlobalElems + +IF (myComputeNodeRank.EQ.0) THEN + CALL MPI_REDUCE(RadiationElemAbsEnergy,RadiationElemAbsEnergy_Shared,MessageSize,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_SHARED,IERROR) +ELSE + CALL MPI_REDUCE(RadiationElemAbsEnergy,0 ,MessageSize,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_SHARED,IERROR) +ENDIF +CALL BARRIER_AND_SYNC(RadiationElemAbsEnergy_Shared_Win ,MPI_COMM_SHARED) + +IF(nLeaderGroupProcs.GT.1)THEN + IF(myComputeNodeRank.EQ.0)THEN + CALL MPI_ALLREDUCE(MPI_IN_PLACE,RadiationElemAbsEnergy_Shared,MessageSize,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_LEADERS_SHARED,iError) + END IF + + CALL BARRIER_AND_SYNC(RadiationElemAbsEnergy_Shared_Win ,MPI_COMM_SHARED) +END IF + +MessageSize = nSpecies*nGlobalElems + +IF (myComputeNodeRank.EQ.0) THEN + CALL MPI_REDUCE(RadiationElemAbsEnergySpec,RadiationElemAbsEnergySpec_Shared,MessageSize,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_SHARED,IERROR) +ELSE + CALL MPI_REDUCE(RadiationElemAbsEnergySpec,0 ,MessageSize,MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_SHARED,IERROR) +ENDIF +CALL BARRIER_AND_SYNC(RadiationElemAbsEnergySpec_Shared_Win ,MPI_COMM_SHARED) + +IF(nLeaderGroupProcs.GT.1)THEN + IF(myComputeNodeRank.EQ.0)THEN + CALL MPI_ALLREDUCE(MPI_IN_PLACE,RadiationElemAbsEnergySpec_Shared,MessageSize,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_LEADERS_SHARED,iError) + END IF + + CALL BARRIER_AND_SYNC(RadiationElemAbsEnergySpec_Shared_Win ,MPI_COMM_SHARED) +END IF + +END SUBROUTINE MPI_ExchangeRadiationInfo +#endif /*USE_MPI*/ + + +SUBROUTINE SpectralConvolution(RadObservation_Emission, RadObservation_Emission_Conv) +!=================================================================================================================================== +! calculates spectral concolution with slit function/instrumental broadening profile/spectral resolution function +!=================================================================================================================================== +! MODULES +! USE MOD_Globals +USE MOD_RadiationTrans_Vars ,ONLY: RadObservationPoint +USE MOD_Radiation_Vars ,ONLY: RadiationParameter +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +REAL, INTENT(IN) :: RadObservation_Emission(:) +REAL, INTENT(INOUT) :: RadObservation_Emission_Conv(:) +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: topwidth, basewidth +INTEGER :: iWave_min, iWave, i +REAL :: topwidth_half, basewidth_half, slope +REAL :: wavelength_min_base, wavelength_max_base, wavelength_min_top, wavelength_max_top +REAL :: fractionl, fractionr, delta_base, delta_top +!=================================================================================================================================== +topwidth = RadObservationPoint%SlitFunction(1)*1.E-10 +basewidth = RadObservationPoint%SlitFunction(2)*1.E-10 +iWave_min = 1 + +basewidth_half = 0.5 * basewidth +topwidth_half = 0.5 * topwidth +slope = 1. / (basewidth_half-topwidth_half) +RadObservation_Emission_Conv=0.0 +DO iWave=1, RadiationParameter%WaveLenDiscr + wavelength_min_base = RadiationParameter%WaveLen(iWave) - basewidth_half + wavelength_max_base = RadiationParameter%WaveLen(iWave) + basewidth_half + wavelength_min_top = RadiationParameter%WaveLen(iWave) - topwidth_half + wavelength_max_top = RadiationParameter%WaveLen(iWave) + topwidth_half + ! --- start index determination + DO WHILE(RadiationParameter%WaveLen(iWave_min+1) .LT. wavelength_min_base) + iWave_min = iWave_min + 1 + END DO + ! --- slit function + DO i = iWave_min, RadiationParameter%WaveLenDiscr-1 + IF(RadiationParameter%WaveLen(i) .LT. wavelength_min_base) THEN + fractionl = 0. + IF(RadiationParameter%WaveLen(i+1) .GT. wavelength_min_top) THEN + STOP 'slit function: step width is too big!' + END IF + fractionr = slope * (RadiationParameter%WaveLen(i+1) - RadiationParameter%WaveLen(iWave) + basewidth_half) + delta_base = RadiationParameter%WaveLen(i+1) - wavelength_min_base + delta_top = 0. + ELSEIF(RadiationParameter%WaveLen(i+1) .LT. wavelength_min_top) THEN + fractionl = slope * (RadiationParameter%WaveLen(i ) - RadiationParameter%WaveLen(iWave) + basewidth_half) + fractionr = slope * (RadiationParameter%WaveLen(i+1) - RadiationParameter%WaveLen(iWave) + basewidth_half) + delta_base = RadiationParameter%WaveLenIncr + delta_top = 0. + ELSEIF(RadiationParameter%WaveLen(i ) .LT. wavelength_min_top) THEN + fractionl = slope * (RadiationParameter%WaveLen(i ) - RadiationParameter%WaveLen(iWave) + basewidth_half) + fractionr = 1. + delta_base = wavelength_min_top - RadiationParameter%WaveLen(i) + delta_top = RadiationParameter%WaveLen(i+1) - wavelength_min_top + ELSEIF(RadiationParameter%WaveLen(i+1) .LT. wavelength_max_top) THEN + fractionl = 0. + fractionr = 0. + delta_base = 0. + delta_top = RadiationParameter%WaveLenIncr + ELSEIF(RadiationParameter%WaveLen(i ) .LT. wavelength_max_top) THEN + fractionl = 1. + fractionr = - slope * (RadiationParameter%WaveLen(i+1) - RadiationParameter%WaveLen(iWave) - basewidth_half) + delta_base = RadiationParameter%WaveLen(i+1) - wavelength_max_top + delta_top = wavelength_max_top - RadiationParameter%WaveLen(i) + ELSEIF(RadiationParameter%WaveLen(i+1) .LT. wavelength_max_base) THEN + fractionl = - slope * (RadiationParameter%WaveLen(i ) - RadiationParameter%WaveLen(iWave) - basewidth_half) + fractionr = - slope * (RadiationParameter%WaveLen(i+1) - RadiationParameter%WaveLen(iWave) - basewidth_half) + delta_base = RadiationParameter%WaveLenIncr + delta_top = 0. + ELSEIF(RadiationParameter%WaveLen(i) .LT. wavelength_max_base) THEN + fractionl = - slope * (RadiationParameter%WaveLen(i ) - RadiationParameter%WaveLen(iWave) - basewidth_half) + fractionr = 0. + delta_base = wavelength_max_base - RadiationParameter%WaveLen(i) + delta_top = 0. + ELSE + exit + END IF + + RadObservation_Emission_Conv(iWave) = RadObservation_Emission_Conv(iWave) & + + ((fractionl+fractionr)*.5*delta_base+delta_top) & + * RadObservation_Emission(i+1)*1.E10 + + END DO +END DO + +END SUBROUTINE SpectralConvolution + +END MODULE MOD_RadTrans_Output diff --git a/src/radiation/radiative_transfer/radtrans_vars.f90 b/src/radiation/radiative_transfer/radtrans_vars.f90 new file mode 100644 index 000000000..d0c962a3e --- /dev/null +++ b/src/radiation/radiative_transfer/radtrans_vars.f90 @@ -0,0 +1,89 @@ +!================================================================================================================================== +! Copyright (c) 2018 - 2019 Marcel Pfeiffer +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_RadiationTrans_Vars +!=================================================================================================================================== +! Contains the radiative transfer variables +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PUBLIC +SAVE +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +LOGICAL :: useParticleRadiationSolver +INTEGER :: RadObservationPointMethod +LOGICAL :: ObservationDoConvolution + +TYPE tRadObservationPoint + REAL :: StartPoint(3) + REAL :: Area + REAL :: AngularAperture + REAL :: ViewDirection(3) + REAL :: MidPoint(3) + REAL :: Diameter + REAL :: OrthoNormBasis(3,3) + LOGICAL :: CalcFullSpectra + REAL :: SlitFunction(2) + REAL :: ShockTubeDiameter +END TYPE + +TYPE(tRadObservationPoint) :: RadObservationPoint +REAL,ALLOCATABLE :: RadObservation_Emission(:) +REAL,ALLOCATABLE :: RadObservation_Emission_Conv(:) +INTEGER,ALLOCATABLE :: RadObservation_EmissionPart(:) + +TYPE tRadTrans + INTEGER :: NumPhotonsPerCell + REAL :: GlobalRadiationPower + REAL :: ScaledGlobalRadiationPower + INTEGER :: GlobalPhotonNum +END TYPE + +TYPE (tRadTrans) :: RadTrans + +INTEGER :: RadiationAbsorptionModel +INTEGER :: RadiationDirectionModel +INTEGER :: RadiationPhotonPosModel +INTEGER :: RadiationPhotonWaveLengthModel +LOGICAL :: RadEmiAdaptPhotonNum + +REAL, ALLOCATABLE :: RadiationElemAbsEnergy(:,:) +REAL, ALLOCATABLE :: RadiationElemAbsEnergySpec(:,:) +REAL,ALLOCPOINT :: Radiation_Emission_Spec_Total(:) +REAL,ALLOCPOINT :: Radiation_Emission_Spec_Max(:) +INTEGER,ALLOCPOINT :: RadTransPhotPerCell(:) ! (WaveLen(:), number of mesh elements) +INTEGER, ALLOCATABLE :: RadTransPhotPerCellLoc(:) +REAL, ALLOCPOINT :: RadTransObsVolumeFrac(:) +REAL, ALLOCPOINT :: RadObservationPOI(:,:) +#if USE_MPI +INTEGER :: RadTransPhotPerCell_Shared_Win +INTEGER,ALLOCPOINT :: RadTransPhotPerCell_Shared(:) +INTEGER :: RadTransObsVolumeFrac_Shared_Win +REAL,ALLOCPOINT :: RadTransObsVolumeFrac_Shared(:) +INTEGER :: Radiation_Emission_Spec_Total_Shared_Win +REAL,ALLOCPOINT :: Radiation_Emission_Spec_Total_Shared(:) +INTEGER :: Radiation_Emission_Spec_Max_Shared_Win +REAL,ALLOCPOINT :: Radiation_Emission_Spec_Max_Shared(:) +INTEGER :: RadiationElemAbsEnergy_Shared_Win +REAL,POINTER :: RadiationElemAbsEnergy_Shared(:,:) +INTEGER :: RadiationElemAbsEnergySpec_Shared_Win +REAL,POINTER :: RadiationElemAbsEnergySpec_Shared(:,:) +INTEGER :: RadObservationPOI_Shared_Win +REAL,ALLOCPOINT :: RadObservationPOI_Shared(:,:) +#endif +!=================================================================================================================================== +END MODULE MOD_RadiationTrans_Vars diff --git a/src/radiation/radiative_transfer/tracking/radtrans_tools.f90.bak b/src/radiation/radiative_transfer/tracking/radtrans_tools.f90.bak new file mode 100644 index 000000000..45afa924f --- /dev/null +++ b/src/radiation/radiative_transfer/tracking/radtrans_tools.f90.bak @@ -0,0 +1,1176 @@ +!================================================================================================================================== +! Copyright (c) 2010 - 2018 Prof. Claus-Dieter Munz and Prof. Stefanos Fasoulas +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_Photon_TrackingTools +!=================================================================================================================================== +! Routines for photon tracking in radiave transfer solver +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PUBLIC + +INTERFACE PhotonThroughSideCheck3DFast + MODULE PROCEDURE PhotonThroughSideCheck3DFast +END INTERFACE + +PUBLIC :: PhotonThroughSideCheck3DFast, PhotonIntersectionWithSide, CalcAbsoprtion, PerfectPhotonReflection, DiffusePhotonReflection +PUBLIC :: CalcWallAbsoprtion, PointInObsCone, PhotonIntersectSensor, PhotonThroughSideCheck3DDir, PhotonIntersectionWithSide2DDir +PUBLIC :: PhotonIntersectionWithSide2D, RotatePhotonIn2DPlane, PerfectPhotonReflection2D,DiffusePhotonReflection2D, PhotonOnLineOfSight +!----------------------------------------------------------------------------------------------------------------------------------- +!----------------------------------------------------------------------------------------------------------------------------------- +!=================================================================================================================================== + +CONTAINS + + +SUBROUTINE PhotonThroughSideCheck3DFast(iLocSide,Element,ThroughSide,TriNum, IsMortar) +!=================================================================================================================================== +!> Routine to check whether a particle crossed the given triangle of a side. The determinant between the normalix_photon_startd trajectory +!> vector and the vectors from two of the three nodes to the old particle position is calculated. If the determinants for the three +!> possible combinations are greater than x_photon_startro, then the particle went through this triangle of the side. +!> Note that if this is a mortar side, the side of the small neighbouring mortar element has to be checked. Thus, the orientation +!> is reversed. +!=================================================================================================================================== +! MODULES +USE MOD_Globals_Vars ,ONLY: EpsMach +USE MOD_Particle_Mesh_Vars, ONLY : NodeCoords_Shared, ElemSideNodeID_Shared +USE MOD_RadiationTrans_Vars, ONLY:PhotonProps +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT/OUTPUT VARIABLES +INTEGER,INTENT(IN) :: iLocSide +INTEGER,INTENT(IN) :: Element +INTEGER,INTENT(IN) :: TriNum +LOGICAL,INTENT(OUT) :: ThroughSide +LOGICAL, INTENT(IN), OPTIONAL :: IsMortar +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: CNElemID +INTEGER :: n, NodeID +REAL :: Px, Py, Pz +REAL :: Vx, Vy, Vz!, Vall +REAL :: xNode(3), yNode(3), zNode(3), Ax(3), Ay(3), Az(3) +REAL :: det(3) +!=================================================================================================================================== +CNElemID = GetCNElemID(Element) +ThroughSide = .FALSE. + +Px = PhotonProps%PhotonLastPos(1) +Py = PhotonProps%PhotonLastPos(2) +Pz = PhotonProps%PhotonLastPos(3) + +! Normalix_photon_startd particle trajectory (PartPos - lastPartPos)/ABS(PartPos - lastPartPos) +Vx = PhotonProps%PhotonDirection(1) +Vy = PhotonProps%PhotonDirection(2) +Vz = PhotonProps%PhotonDirection(3) +! Get the coordinates of the first node and the vector from the particle position to the node +xNode(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +yNode(1) = NodeCoords_Shared(2,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +zNode(1) = NodeCoords_Shared(3,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +Ax(1) = xNode(1) - Px +Ay(1) = yNode(1) - Py +Az(1) = zNode(1) - Pz +! Get the vectors to the other two nodes, depending on the triangle number +IF(PRESENT(IsMortar)) THEN + ! Note: reverse orientation in the mortar case, as the side is treated from the perspective of the smaller neighbouring element + ! (TriNum=1: NodeID=3,2; TriNum=2: NodeID=4,3) + xNode(2) = NodeCoords_Shared(1,ElemSideNodeID_Shared(2+TriNum,iLocSide,CNElemID)+1) + yNode(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(2+TriNum,iLocSide,CNElemID)+1) + zNode(2) = NodeCoords_Shared(3,ElemSideNodeID_Shared(2+TriNum,iLocSide,CNElemID)+1) + + Ax(2) = xNode(2) - Px + Ay(2) = yNode(2) - Py + Az(2) = zNode(2) - Pz + + xNode(3) = NodeCoords_Shared(1,ElemSideNodeID_Shared(1+TriNum,iLocSide,CNElemID)+1) + yNode(3) = NodeCoords_Shared(2,ElemSideNodeID_Shared(1+TriNum,iLocSide,CNElemID)+1) + zNode(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(1+TriNum,iLocSide,CNElemID)+1) + + Ax(3) = xNode(3) - Px + Ay(3) = yNode(3) - Py + Az(3) = zNode(3) - Pz +ELSE + DO n = 2,3 + NodeID = n+TriNum-1 ! m = true node number of the sides (TriNum=1: NodeID=2,3; TriNum=2: NodeID=3,4) + xNode(n) = NodeCoords_Shared(1,ElemSideNodeID_Shared(NodeID,iLocSide,CNElemID)+1) + yNode(n) = NodeCoords_Shared(2,ElemSideNodeID_Shared(NodeID,iLocSide,CNElemID)+1) + zNode(n) = NodeCoords_Shared(3,ElemSideNodeID_Shared(NodeID,iLocSide,CNElemID)+1) + + Ax(n) = xNode(n) - Px + Ay(n) = yNode(n) - Py + Az(n) = zNode(n) - Pz + END DO +END IF +!--- check whether v and the vectors from the particle to the two edge nodes build +!--- a right-hand-szstem. If yes for all edges: vector goes potentially through side +det(1) = ((Ay(1) * Vz - Az(1) * Vy) * Ax(3) + & + (Az(1) * Vx - Ax(1) * Vz) * Ay(3) + & + (Ax(1) * Vy - Ay(1) * Vx) * Az(3)) + +det(2) = ((Ay(2) * Vz - Az(2) * Vy) * Ax(1) + & + (Az(2) * Vx - Ax(2) * Vz) * Ay(1) + & + (Ax(2) * Vy - Ay(2) * Vx) * Az(1)) + +det(3) = ((Ay(3) * Vz - Az(3) * Vy) * Ax(2) + & + (Az(3) * Vx - Ax(3) * Vz) * Ay(2) + & + (Ax(3) * Vy - Ay(3) * Vx) * Az(2)) + +! Comparison of the determinants with eps, where a x_photon_startro is stored (due to machine precision) +IF ((det(1).ge.-epsMach).AND.(det(2).ge.-epsMach).AND.(det(3).ge.-epsMach)) THEN + ThroughSide = .TRUE. +END IF + +RETURN + +END SUBROUTINE PhotonThroughSideCheck3DFast + + +SUBROUTINE PhotonThroughSideCheck3DDir(iLocSide,CNElemID,ThroughSide,TriNum,StartPoint,Dir) +!=================================================================================================================================== +!> Routine to check whether a particle crossed the given triangle of a side. The determinant between the normalix_photon_startd trajectory +!> vector and the vectors from two of the three nodes to the old particle position is calculated. If the determinants for the three +!> possible combinations are greater than x_photon_startro, then the particle went through this triangle of the side. +!> Note that if this is a mortar side, the side of the small neighbouring mortar element has to be checked. Thus, the orientation +!> is reversed. +!=================================================================================================================================== +! MODULES +USE MOD_Globals_Vars ,ONLY: EpsMach +USE MOD_Particle_Mesh_Vars, ONLY : NodeCoords_Shared, ElemSideNodeID_Shared +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT/OUTPUT VARIABLES +INTEGER,INTENT(IN) :: iLocSide +INTEGER,INTENT(IN) :: CNElemID +INTEGER,INTENT(IN) :: TriNum +LOGICAL,INTENT(OUT) :: ThroughSide +REAL, INTENT(IN) :: StartPoint(3), Dir(3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: n, NodeID +REAL :: Px, Py, Pz +REAL :: Vx, Vy, Vz!, Vall +REAL :: xNode(3), yNode(3), zNode(3), Ax(3), Ay(3), Az(3) +REAL :: det(3) +!=================================================================================================================================== +ThroughSide = .FALSE. + +Px = StartPoint(1) +Py = StartPoint(2) +Pz = StartPoint(3) + +! Normalix_photon_startd particle trajectory (PartPos - lastPartPos)/ABS(PartPos - lastPartPos) +Vx = Dir(1) +Vy = Dir(2) +Vz = Dir(3) +! Get the coordinates of the first node and the vector from the particle position to the node +xNode(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +yNode(1) = NodeCoords_Shared(2,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +zNode(1) = NodeCoords_Shared(3,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +Ax(1) = xNode(1) - Px +Ay(1) = yNode(1) - Py +Az(1) = zNode(1) - Pz +! Get the vectors to the other two nodes, depending on the triangle number + +DO n = 2,3 + NodeID = n+TriNum-1 ! m = true node number of the sides (TriNum=1: NodeID=2,3; TriNum=2: NodeID=3,4) + xNode(n) = NodeCoords_Shared(1,ElemSideNodeID_Shared(NodeID,iLocSide,CNElemID)+1) + yNode(n) = NodeCoords_Shared(2,ElemSideNodeID_Shared(NodeID,iLocSide,CNElemID)+1) + zNode(n) = NodeCoords_Shared(3,ElemSideNodeID_Shared(NodeID,iLocSide,CNElemID)+1) + + Ax(n) = xNode(n) - Px + Ay(n) = yNode(n) - Py + Az(n) = zNode(n) - Pz +END DO + +!--- check whether v and the vectors from the particle to the two edge nodes build +!--- a right-hand-szstem. If yes for all edges: vector goes potentially through side +det(1) = ((Ay(1) * Vz - Az(1) * Vy) * Ax(3) + & + (Az(1) * Vx - Ax(1) * Vz) * Ay(3) + & + (Ax(1) * Vy - Ay(1) * Vx) * Az(3)) + +det(2) = ((Ay(2) * Vz - Az(2) * Vy) * Ax(1) + & + (Az(2) * Vx - Ax(2) * Vz) * Ay(1) + & + (Ax(2) * Vy - Ay(2) * Vx) * Az(1)) + +det(3) = ((Ay(3) * Vz - Az(3) * Vy) * Ax(2) + & + (Az(3) * Vx - Ax(3) * Vz) * Ay(2) + & + (Ax(3) * Vy - Ay(3) * Vx) * Az(2)) + +! Comparison of the determinants with eps, where a x_photon_startro is stored (due to machine precision) +IF ((det(1).ge.-epsMach).AND.(det(2).ge.-epsMach).AND.(det(3).ge.-epsMach)) THEN + ThroughSide = .TRUE. +END IF + +RETURN + +END SUBROUTINE PhotonThroughSideCheck3DDir + + +SUBROUTINE PhotonIntersectionWithSide2D(iLocSide,Element,ThroughSide,IntersectionPos,isLastSide,Distance) +!=================================================================================================================================== +!> Routine to check whether a photon crossed the given side. +!=================================================================================================================================== +! MODULES +USE MOD_Particle_Mesh_Vars, ONLY : ElemSideNodeID2D_Shared, NodeCoords_Shared +USE MOD_RadiationTrans_Vars, ONLY : PhotonProps +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT/OUTPUT VARIABLES +LOGICAL,INTENT(OUT) :: ThroughSide +INTEGER,INTENT(IN) :: iLocSide, Element +REAL, INTENT(OUT) :: IntersectionPos(3) +REAL, INTENT(OUT) :: Distance +LOGICAL, INTENT(IN) :: isLastSide +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: CNElemID +REAL :: y_photon_start,x_photon_start,yNode1,xNode1,yNode2,xNode2,sy,sz,sx +REAL :: l1,S1,l2,S2,l,S +REAL :: beta, alpha, deltay, a, b, c, tmpsqrt +!=================================================================================================================================== + CNElemID = GetCNElemID(Element) + ThroughSide = .FALSE. + + xNode1 = NodeCoords_Shared(1,ElemSideNodeID2D_Shared(1,iLocSide, CNElemID)) + yNode1 = NodeCoords_Shared(2,ElemSideNodeID2D_Shared(1,iLocSide, CNElemID)) + xNode2 = NodeCoords_Shared(1,ElemSideNodeID2D_Shared(2,iLocSide, CNElemID)) + yNode2 = NodeCoords_Shared(2,ElemSideNodeID2D_Shared(2,iLocSide, CNElemID)) + + x_photon_start=PhotonProps%PhotonLastPos(1) + y_photon_start=PhotonProps%PhotonLastPos(2) + + sx=PhotonProps%PhotonDirection(1) + sy=PhotonProps%PhotonDirection(2) + sz=PhotonProps%PhotonDirection(3) + + IF (sx .EQ. 0.0) THEN + l = (x_photon_start-xNode1)/(xNode2-xNode1) + a = sy*sy + sz*sz + b = 2*sy*y_photon_start + c = y_photon_start*y_photon_start - yNode1*yNode1 + 2.*l*yNode1*yNode1 - l*l*yNode1*yNode1 & + - 2.*yNode1*yNode2*l + 2.*yNode1*yNode2*l*l - yNode2*yNode2*l*l + tmpsqrt = b*b - 4.*a*c + IF (tmpsqrt.LE.0.0) THEN + RETURN + END IF + S1 = (-b+SQRT(tmpsqrt))/(2.*a) + S2 = (-b-SQRT(tmpsqrt))/(2.*a) + + IF(isLastSide) THEN + IF (ALMOSTEQUAL(S1,S2)) THEN + RETURN ! TODO + ELSE IF (ABS(S1).GT.ABS(S2)) THEN + S=S1 + ELSE + S=S2 + END IF + ELSE + IF (S1.LE.0.0) THEN + S = S2 + ELSE + IF (S2.GT.0.0) THEN + IF(S2.GT.S1) THEN + S = S1 + ELSE + S = S2 + END IF + ELSE + S = S1 + END IF + END IF + END IF + + + ELSE + alpha = (xNode1 - x_photon_start) / sx + beta = (xNode2 - xNode1) / sx + deltay = (yNode2 - yNode1) + a = beta*beta*sy*sy - deltay*deltay + beta*beta*sz*sz + b = 2.*beta*sy*y_photon_start + 2.*alpha*beta*sy*sy - 2.*deltay*yNode1 + 2.*alpha*beta*sz*sz + c = y_photon_start*y_photon_start - yNode1*yNode1 + 2.*alpha*sy*y_photon_start + alpha*alpha*sy*sy + sz*sz*alpha*alpha + tmpsqrt = b*b - 4.*a*c + IF (tmpsqrt.LE.0.0) THEN + RETURN + END IF + l1 = (-b + SQRT(tmpsqrt))/(2.*a) + S1 = (xNode1-x_photon_start+(xNode2-xNode1)*l1)/sx + l2 = (-b - SQRT(tmpsqrt))/(2.*a) + S2 = (xNode1-x_photon_start+(xNode2-xNode1)*l2)/sx + + IF (isLastSide) THEN + IF (ALMOSTEQUAL(S1,S2).AND.ALMOSTEQUAL(ABS(l1),ABS(l2))) THEN + RETURN + ELSE IF (ALMOSTEQUAL(S1,S2)) THEN + IF (ABS(l1).GT.ABS(l2)) THEN + l=l1; S=S1 + ELSE + l=l2; S=S2 + END IF + ELSE IF (ALMOSTZERO(S1).AND.ALMOSTZERO(S2)) THEN + IF (ABS(l1).GT.ABS(l2)) THEN + l=l1; S=S1 + ELSE + l=l2; S=S2 + END IF + ELSE IF (ABS(S1).GT.ABS(S2)) THEN !though same spot again, caused by numerical inaccuray (discard shorter solution) + l=l1; S=S1 + ELSE + l=l2; S=S2 + END IF + ELSE IF ((l1.LE.0.0).OR.(l1.GE.1.0)) THEN !if 1 is not a valid intersection -> 2 + l = l2; S = S2 + ELSE !1 is valid intersection + IF ((S1.LE.0.0)) THEN !1 would be moving backwards -> 2 + l = l2; S = S2 + ELSE + IF ((l2.GT.0.0).AND.(l2.LT.1.0).AND.(S2.GT.0.0)) THEN !1 and 2 valid -> chose shorter one + IF (S2.GT.S1) THEN + l=l1; S=S1 + ELSE + l=l2; S=S2 + END IF + ELSE !1 is only valid intersection -> 1 + l=l1; S=S1 + END IF + END IF + END IF + + END IF + + IF((S .GT. 0.0) .AND. (0.0 .LE. l) .AND. (l .LE. 1.0)) THEN + ThroughSide = .TRUE. + IntersectionPos(1) = PhotonProps%PhotonLastPos(1) + S*sx + IntersectionPos(2) = PhotonProps%PhotonLastPos(2) + S*sy + IntersectionPos(3) = S*sz + Distance = S + END IF + +END SUBROUTINE PhotonIntersectionWithSide2D + + +SUBROUTINE PhotonIntersectionWithSide2DDir(iLocSide,CNElemID,ThroughSide,StartPoint, Dir, IntersectionPos, Distance) +!=================================================================================================================================== +!> Routine to check whether a photon crossed the given side. +!=================================================================================================================================== +! MODULES +USE MOD_Particle_Mesh_Vars, ONLY : ElemSideNodeID2D_Shared, NodeCoords_Shared +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT/OUTPUT VARIABLES +LOGICAL,INTENT(OUT) :: ThroughSide +INTEGER,INTENT(IN) :: iLocSide, CNElemID +REAL, INTENT(OUT), OPTIONAL :: IntersectionPos(3), Distance +REAL,INTENT(IN) :: StartPoint(3), Dir(3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: y_photon_start,x_photon_start,yNode1,xNode1,yNode2,xNode2,sy,sz,sx +REAL :: l1,S1,l2,S2,l,S +REAL :: beta, alpha, deltay, a, b, c, tmpsqrt +!=================================================================================================================================== + ThroughSide = .FALSE. + + xNode1 = NodeCoords_Shared(1,ElemSideNodeID2D_Shared(1,iLocSide, CNElemID)) + yNode1 = NodeCoords_Shared(2,ElemSideNodeID2D_Shared(1,iLocSide, CNElemID)) + xNode2 = NodeCoords_Shared(1,ElemSideNodeID2D_Shared(2,iLocSide, CNElemID)) + yNode2 = NodeCoords_Shared(2,ElemSideNodeID2D_Shared(2,iLocSide, CNElemID)) + + x_photon_start=StartPoint(1) + y_photon_start=StartPoint(2) + + sx=Dir(1) + sy=Dir(2) + sz=Dir(3) + + IF (sx .EQ. 0.0) THEN + l = (x_photon_start-xNode1)/(xNode2-xNode1) + a = sy*sy + sz*sz + b = 2*sy*y_photon_start + c = y_photon_start*y_photon_start - yNode1*yNode1 + 2.*l*yNode1*yNode1 - l*l*yNode1*yNode1 & + - 2.*yNode1*yNode2*l + 2.*yNode1*yNode2*l*l - yNode2*yNode2*l*l + tmpsqrt = b*b - 4.*a*c + IF (tmpsqrt.LE.0.0) THEN + RETURN + END IF + S1 = (-b+SQRT(tmpsqrt))/(2.*a) + S2 = (-b-SQRT(tmpsqrt))/(2.*a) + + IF (S1.LE.0.0) THEN + S = S2 + ELSE + IF (S2.GT.0.0) THEN + IF(S2.GT.S1) THEN + S = S1 + ELSE + S = S2 + END IF + ELSE + S = S1 + END IF + END IF + ELSE + alpha = (xNode1 - x_photon_start) / sx + beta = (xNode2 - xNode1) / sx + deltay = (yNode2 - yNode1) + a = beta*beta*sy*sy - deltay*deltay + beta*beta*sz*sz + b = 2.*beta*sy*y_photon_start + 2.*alpha*beta*sy*sy - 2.*deltay*yNode1 + 2.*alpha*beta*sz*sz + c = y_photon_start*y_photon_start - yNode1*yNode1 + 2.*alpha*sy*y_photon_start + alpha*alpha*sy*sy + sz*sz*alpha*alpha + tmpsqrt = b*b - 4.*a*c + IF (tmpsqrt.LE.0.0) THEN + RETURN + END IF + l1 = (-b + SQRT(tmpsqrt))/(2.*a) + S1 = (xNode1-x_photon_start+(xNode2-xNode1)*l1)/sx + l2 = (-b - SQRT(tmpsqrt))/(2.*a) + S2 = (xNode1-x_photon_start+(xNode2-xNode1)*l2)/sx + + IF ((l1.LE.0.0).OR.(l1.GE.1.0)) THEN !if 1 is not a valid intersection -> 2 + l = l2; S = S2 + ELSE !1 is valid intersection + IF ((S1.LE.0.0)) THEN !1 would be moving backwards -> 2 + l = l2; S = S2 + ELSE + IF ((l2.GT.0.0).AND.(l2.LT.1.0).AND.(S2.GT.0.0)) THEN !1 and 2 valid -> chose shorter one + IF (S2.GT.S1) THEN + l=l1; S=S1 + ELSE + l=l2; S=S2 + END IF + ELSE !1 is only valid intersection -> 1 + l=l1; S=S1 + END IF + END IF + END IF + + END IF + + IF((S .GT. 0.0) .AND. (0.0 .LE. l) .AND. (l .LE. 1.0)) THEN + ThroughSide = .TRUE. + IF (PRESENT(IntersectionPos)) THEN + IntersectionPos(1) = StartPoint(1) + S*sx + IntersectionPos(2) = StartPoint(2) + S*sy + IntersectionPos(3) = S*sz + Distance = S + END IF + END IF +END SUBROUTINE PhotonIntersectionWithSide2DDir + +SUBROUTINE RotatePhotonIn2DPlane(IntersectionPos) +!=================================================================================================================================== +!> Routine to check whether a photon crossed the given side. +!=================================================================================================================================== +! MODULES +USE MOD_RadiationTrans_Vars, ONLY:PhotonProps +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT/OUTPUT VARIABLES +REAL, INTENT(OUT) :: IntersectionPos(3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: NewYPho, NewYVelo + !=================================================================================================================================== +PhotonProps%PhotonLastPos(1:3) = IntersectionPos(1:3) +NewYPho = SQRT(PhotonProps%PhotonLastPos(2)**2 + PhotonProps%PhotonLastPos(3)**2) +! Rotation: Vy' = Vy * cos(alpha) + Vz * sin(alpha) = Vy * y/y' + Vz * z/y' +! Vz' = - Vy * sin(alpha) + Vz * cos(alpha) = - Vy * z/y' + Vz * y/y' +! Right-hand system, using new y and z positions after tracking, position vector and velocity vector DO NOT have to +! coincide (as opposed to Bird 1994, p. 391, where new positions are calculated with the velocity vector) +NewYVelo = (PhotonProps%PhotonDirection(2)*PhotonProps%PhotonLastPos(2) & + + PhotonProps%PhotonDirection(3)*PhotonProps%PhotonLastPos(3))/NewYPho +PhotonProps%PhotonDirection(3) = (-PhotonProps%PhotonDirection(2)*PhotonProps%PhotonLastPos(3) & + + PhotonProps%PhotonDirection(3)*PhotonProps%PhotonLastPos(2))/NewYPho +PhotonProps%PhotonLastPos(2) = NewYPho +PhotonProps%PhotonLastPos(3) = 0.0 +PhotonProps%PhotonDirection(2) = NewYVelo +PhotonProps%PhotonPos(1:3) = PhotonProps%PhotonLastPos(1:3) + +END SUBROUTINE RotatePhotonIn2DPlane + + + +SUBROUTINE PhotonIntersectionWithSide(iLocSide,Element,TriNum, IntersectionPos, IsMortar) +!--------------------------------------------------------------------------------------------------! +! Based on PerfectReflection3D +!--------------------------------------------------------------------------------------------------! +USE MOD_Particle_Mesh_Vars, ONLY : ElemSideNodeID_Shared, NodeCoords_Shared +USE MOD_RadiationTrans_Vars, ONLY:PhotonProps +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +!--------------------------------------------------------------------------------------------------! + IMPLICIT NONE ! +!--------------------------------------------------------------------------------------------------! +! argument list declaration ! + INTEGER,INTENT(IN) :: iLocSide ! + INTEGER,INTENT(IN) :: Element ! + INTEGER,INTENT(IN) :: TriNum ! + REAL,INTENT(OUT) :: IntersectionPos(1:3) + LOGICAL, INTENT(IN), OPTIONAL :: IsMortar +! Local variable declaration ! + INTEGER :: CNElemID + INTEGER :: Node1, Node2 ! + REAL :: PoldX, PoldY, PoldZ, nx, ny, nz, nVal ! + REAL :: bx,by,bz, ax,ay,az, dist + REAL :: xNod, yNod, zNod,IntersecPara ! + REAL :: Vector1(1:3), Vector2(1:3), VectorShift(1:3) ! +!--------------------------------------------------------------------------------------------------! +!--------------------------------------------------------------------------------------------------! + + CNElemID = GetCNElemID(Element) + + PoldX = PhotonProps%PhotonLastPos(1) + PoldY = PhotonProps%PhotonLastPos(2) + PoldZ = PhotonProps%PhotonLastPos(3) + + xNod = NodeCoords_Shared(1,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) + yNod = NodeCoords_Shared(2,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) + zNod = NodeCoords_Shared(3,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) + + !---- Calculate normal vector: + IF(PRESENT(IsMortar)) THEN + Node1 = TriNum+2 ! normal = cross product of 1-2 and 1-3 for first triangle + Node2 = TriNum+1 ! and 1-3 and 1-4 for second triangle + ELSE + Node1 = TriNum+1 ! normal = cross product of 1-2 and 1-3 for first triangle + Node2 = TriNum+2 ! and 1-3 and 1-4 for second triangle + END IF + + Vector1(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - xNod + Vector1(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - yNod + Vector1(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - zNod + + Vector2(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - xNod + Vector2(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - yNod + Vector2(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - zNod + + nx = Vector1(2) * Vector2(3) - Vector1(3) * Vector2(2) + ny = Vector1(3) * Vector2(1) - Vector1(1) * Vector2(3) + nz = Vector1(1) * Vector2(2) - Vector1(2) * Vector2(1) + + nVal = SQRT(nx*nx + ny*ny + nz*nz) + + nx = nx/nVal + ny = ny/nVal + nz = nz/nVal + + !---- Calculate Intersection + + bx = PoldX - xNod + by = PoldY - yNod + bz = PoldZ - zNod + + ax = bx - nx * (bx * nx + by * ny + bz * nz) + ay = by - ny * (bx * nx + by * ny + bz * nz) + az = bz - nz * (bx * nx + by * ny + bz * nz) + + dist = SQRT(((ay * bz - az * by) * (ay * bz - az * by) + & + (az * bx - ax * bz) * (az * bx - ax * bz) + & + (ax * by - ay * bx) * (ax * by - ay * bx))/ & + (ax * ax + ay * ay + az * az)) + + ! If vector from old point to new point goes through the node, a will be x_photon_startro + ! dist is then simply length of vector b instead of |axb|/|a| + IF (dist.NE.dist) dist = SQRT(bx*bx+by*by+bz*bz) + + VectorShift(1) = PhotonProps%PhotonDirection(1) + VectorShift(2) = PhotonProps%PhotonDirection(2) + VectorShift(3) = PhotonProps%PhotonDirection(3) + + IntersecPara = VectorShift(1) * nx + VectorShift(2) * ny + VectorShift(3) * nz + IntersecPara = dist / IntersecPara + + IntersectionPos(1) = PoldX + IntersecPara * VectorShift(1) + IntersectionPos(2) = PoldY + IntersecPara * VectorShift(2) + IntersectionPos(3) = PoldZ + IntersecPara * VectorShift(3) + + RETURN +END SUBROUTINE PhotonIntersectionWithSide + + +SUBROUTINE CalcAbsoprtionMC(IntersectionPos,Element, DONE) +!--------------------------------------------------------------------------------------------------! +! Calculates absorbed energy of photons along their paths stochastically +!--------------------------------------------------------------------------------------------------! +USE MOD_RadiationTrans_Vars, ONLY:PhotonProps,RadiationElemAbsEnergy, RadiationElemAbsEnergySpec +USE MOD_Radiation_Vars, ONLY:Radiation_Absorption_spec, Radiation_Absorption_SpecPercent +!--------------------------------------------------------------------------------------------------! + IMPLICIT NONE ! +!--------------------------------------------------------------------------------------------------! +! argument list declaration ! + INTEGER, INTENT(IN) :: Element + REAL, INTENT(IN) :: IntersectionPos(3) + LOGICAL, INTENT(OUT) :: DONE +! Local variable declaration ! +!--------------------------------------------------------------------------------------------------! + REAL :: iRan, DistanceVec(3), Distance, opticalPath +!--------------------------------------------------------------------------------------------------! + IF ((Radiation_Absorption_Spec(PhotonProps%WaveLength,Element).GT.0.0)& + .AND.(SUM(Radiation_Absorption_SpecPercent(PhotonProps%WaveLength,:,Element)).GT.0)) THEN + DistanceVec(1:3) = PhotonProps%PhotonPos(1:3) - IntersectionPos(1:3) + Distance = SQRT(DistanceVec(1)*DistanceVec(1) + DistanceVec(2)*DistanceVec(2) + DistanceVec(3)*DistanceVec(3)) + CALL RANDOM_NUMBER(iRan) + opticalPath = Distance*Radiation_Absorption_Spec(PhotonProps%WaveLength,Element) + IF (-LOG(iRan).LT.opticalPath) THEN + RadiationElemAbsEnergySpec(:,Element) = RadiationElemAbsEnergySpec(:,Element) & + + PhotonProps%PhotonEnergy*(REAL(Radiation_Absorption_SpecPercent(PhotonProps%WaveLength,:,Element))& + /SUM(REAL(Radiation_Absorption_SpecPercent(PhotonProps%WaveLength,:,Element)))) + DONE = .TRUE. + ELSE + PhotonProps%PhotonPos(1:3) = IntersectionPos(1:3) + END IF + ELSE + PhotonProps%PhotonPos(1:3) = IntersectionPos(1:3) + END IF + RadiationElemAbsEnergy(1,Element) = RadiationElemAbsEnergy(1,Element) + opticalPath + RadiationElemAbsEnergy(2,Element) = RadiationElemAbsEnergy(2,Element) + 1.0 + +END SUBROUTINE CalcAbsoprtionMC + + +SUBROUTINE CalcAbsoprtionAnalytic(IntersectionPos,Element, DONE) +!--------------------------------------------------------------------------------------------------! +! Calculates absorbed energy of photons along their paths analytically +!--------------------------------------------------------------------------------------------------! +!DEC$ ATTRIBUTES FORCEINLINE :: ParticleThroughSideLastPosCheck + USE MOD_Globals + USE MOD_RadiationTrans_Vars, ONLY:PhotonProps, RadTrans + USE MOD_RadiationTrans_Vars, ONLY:RadiationElemAbsEnergy, RadiationElemAbsEnergySpec + USE MOD_Radiation_Vars, ONLY:Radiation_Absorption_spec, Radiation_Absorption_SpecPercent +!--------------------------------------------------------------------------------------------------! + IMPLICIT NONE ! +!--------------------------------------------------------------------------------------------------! +! argument list declaration ! + INTEGER, INTENT(IN) :: Element + REAL, INTENT(IN) :: IntersectionPos(3) + LOGICAL, INTENT(OUT) :: DONE +! Local variable declaration ! +!--------------------------------------------------------------------------------------------------! + REAL :: DistanceVec(3), Distance, LostEnergy, opticalPath +!--------------------------------------------------------------------------------------------------! + IF ((Radiation_Absorption_Spec(PhotonProps%WaveLength,Element).GT.0.0)& + .AND.(SUM(Radiation_Absorption_SpecPercent(PhotonProps%WaveLength,:,Element)).GT.0)) THEN + DistanceVec(1:3) = PhotonProps%PhotonPos(1:3) - IntersectionPos(1:3) + Distance = SQRT(DistanceVec(1)*DistanceVec(1) + DistanceVec(2)*DistanceVec(2) + DistanceVec(3)*DistanceVec(3)) + opticalPath = Distance*Radiation_Absorption_Spec(PhotonProps%WaveLength,Element) + IF (CHECKEXP(opticalPath)) THEN + LostEnergy = PhotonProps%PhotonEnergy*(1.-EXP(-opticalPath)) + ELSE + LostEnergy = PhotonProps%PhotonEnergy + DONE = .TRUE. + END IF + IF (SUM(REAL(Radiation_Absorption_SpecPercent(PhotonProps%WaveLength,:,Element))).EQ.0.0) THEN + print*,'arg',Element,PhotonProps%WaveLength, Radiation_Absorption_Spec(PhotonProps%WaveLength,Element) + print*, 'percent', Radiation_Absorption_SpecPercent(PhotonProps%WaveLength,:,Element) + END IF + PhotonProps%PhotonEnergy = PhotonProps%PhotonEnergy - LostEnergy + RadiationElemAbsEnergySpec(:,Element) = RadiationElemAbsEnergySpec(:,Element) & + + LostEnergy*(REAL(Radiation_Absorption_SpecPercent(PhotonProps%WaveLength,:,Element))& + /SUM(REAL(Radiation_Absorption_SpecPercent(PhotonProps%WaveLength,:,Element)))) + ELSE + opticalPath = 0.0 + END IF +! IF (PhotonProps%PhotonEnergy.LE.(RadTrans%GlobalRadiationPower/(1000.*RadTrans%GlobalPhotonNum))) THEN +! DONE = .TRUE. +! ELSE + +! END IF + PhotonProps%PhotonPos(1:3) = IntersectionPos(1:3) + RadiationElemAbsEnergy(1,Element) = RadiationElemAbsEnergy(1,Element) + opticalPath + RadiationElemAbsEnergy(2,Element) = RadiationElemAbsEnergy(2,Element) + 1.0 + +END SUBROUTINE CalcAbsoprtionAnalytic + + +SUBROUTINE CalcAbsoprtion(IntersectionPos,Element, DONE) + !--------------------------------------------------------------------------------------------------! +! Calculates absorbed energy of photons along their paths +!--------------------------------------------------------------------------------------------------! + USE MOD_Globals + USE MOD_RadiationTrans_Vars, ONLY : RadiationAbsorptionModel +!--------------------------------------------------------------------------------------------------! + IMPLICIT NONE ! +!--------------------------------------------------------------------------------------------------! +! argument list declaration ! + INTEGER, INTENT(IN) :: Element + REAL, INTENT(IN) :: IntersectionPos(3) + LOGICAL, INTENT(INOUT) :: DONE +! Local variable declaration ! +!--------------------------------------------------------------------------------------------------! +!--------------------------------------------------------------------------------------------------! + IF (RadiationAbsorptionModel.EQ.1) THEN + CALL CalcAbsoprtionAnalytic(IntersectionPos,Element, DONE) + ELSE IF (RadiationAbsorptionModel.EQ.2) THEN + CALL CalcAbsoprtionMC(IntersectionPos,Element, DONE) + ELSE + CALL Abort(& + __STAMP__,& + 'AbsorptionModel must be 1 or 2!') + END IF + +END SUBROUTINE CalcAbsoprtion + +SUBROUTINE PerfectPhotonReflection(iLocSide,Element,TriNum, IntersectionPos, IntersecAlreadyCalc) +!--------------------------------------------------------------------------------------------------! +! Determines velocity vectors of photons after a perfect reflection at a boundary +!--------------------------------------------------------------------------------------------------! + USE MOD_Particle_Mesh_Vars, ONLY : NodeCoords_Shared, ElemSideNodeID_Shared + USE MOD_RadiationTrans_Vars, ONLY : PhotonProps + USE MOD_Mesh_Tools ,ONLY: GetCNElemID +!--------------------------------------------------------------------------------------------------! + IMPLICIT NONE ! +!--------------------------------------------------------------------------------------------------! +! argument list declaration ! + INTEGER,INTENT(IN) :: iLocSide ! + INTEGER,INTENT(IN) :: Element ! + INTEGER,INTENT(IN) :: TriNum ! + REAL, INTENT(INOUT) :: IntersectionPos(1:3) + LOGICAL, INTENT(IN) :: IntersecAlreadyCalc + ! Local variable declaration + INTEGER :: CNElemID + INTEGER :: Node1, Node2 ! + REAL :: PoldX, PoldY, PoldZ, nx, ny, nz, nVal ! + REAL :: xNod, yNod, zNod + REAL :: VelX, VelY, VelZ + REAL :: Vector1(1:3), Vector2(1:3), POI_fak, ProjVel +!--------------------------------------------------------------------------------------------------! +!--------------------------------------------------------------------------------------------------! + + CNElemID = GetCNElemID(Element) + PoldX = PhotonProps%PhotonLastPos(1) + PoldY = PhotonProps%PhotonLastPos(2) + PoldZ = PhotonProps%PhotonLastPos(3) + + VelX = PhotonProps%PhotonDirection(1) + VelY = PhotonProps%PhotonDirection(2) + VelZ = PhotonProps%PhotonDirection(3) + + xNod = NodeCoords_Shared(1,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) + yNod = NodeCoords_Shared(2,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) + zNod = NodeCoords_Shared(3,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) + + !---- Calculate normal vector: + + Node1 = TriNum+1 ! normal = cross product of 1-2 and 1-3 for first triangle + Node2 = TriNum+2 ! and 1-3 and 1-4 for second triangle + + Vector1(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - xNod + Vector1(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - yNod + Vector1(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - zNod + + Vector2(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - xNod + Vector2(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - yNod + Vector2(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - zNod + + nx = Vector1(2) * Vector2(3) - Vector1(3) * Vector2(2) + ny = Vector1(3) * Vector2(1) - Vector1(1) * Vector2(3) + nz = Vector1(1) * Vector2(2) - Vector1(2) * Vector2(1) + + nVal = SQRT(nx*nx + ny*ny + nz*nz) + + nx = nx/nVal + ny = ny/nVal + nz = nz/nVal + + !---- Calculate Point of Intersection (POI) + IF (.NOT.IntersecAlreadyCalc) THEN + POI_fak = (Vector2(2)*(Vector1(1)*(zNod-PoldZ)+Vector1(3)*(PoldX-xNod)) & + +Vector1(2)*(Vector2(1)*(PoldZ-zNod)+Vector2(3)*(xNod-PoldX)) & + +yNod*(Vector1(3)*Vector2(1)-Vector1(1)*Vector2(3)) & + +PoldY*(Vector1(1)*Vector2(3)-Vector1(3)*Vector2(1))) & + /(Vector1(2)*(Vector2(3)*VelX-Vector2(1)*VelZ) & + + Vector2(2)*(Vector1(1)*VelZ-Vector1(3)*VelX) & + + VelY*(Vector1(3)*Vector2(1)-Vector1(1)*Vector2(3))) + + IntersectionPos(1) = PoldX + POI_fak * VelX + IntersectionPos(2) = PoldY + POI_fak * VelY + IntersectionPos(3) = PoldZ + POI_fak * VelZ + END IF + + !---- Calculate new velocity vector + ProjVel = nx*PhotonProps%PhotonDirection(1)+ny*PhotonProps%PhotonDirection(2) & + +nz*PhotonProps%PhotonDirection(3) + VelX=PhotonProps%PhotonDirection(1)-2.*ProjVel*nx + VelY=PhotonProps%PhotonDirection(2)-2.*ProjVel*ny + VelZ=PhotonProps%PhotonDirection(3)-2.*ProjVel*nz + + !---- Assign new values to "old" variables to continue loop + + PhotonProps%PhotonLastPos(1) = IntersectionPos(1) + PhotonProps%PhotonLastPos(2) = IntersectionPos(2) + PhotonProps%PhotonLastPos(3) = IntersectionPos(3) + + PhotonProps%PhotonDirection(1) = VelX + PhotonProps%PhotonDirection(2) = VelY + PhotonProps%PhotonDirection(3) = VelZ + RETURN +END SUBROUTINE PerfectPhotonReflection + +SUBROUTINE PerfectPhotonReflection2D(iLocSide,Element, IntersectionPos) +!--------------------------------------------------------------------------------------------------! +! Determines velocity vectors of photons after a perfect reflection at a boundary (2D rotationally symmetric) +!--------------------------------------------------------------------------------------------------! + USE MOD_Particle_Mesh_Vars, ONLY : SideNormalEdge2D_Shared + USE MOD_RadiationTrans_Vars, ONLY : PhotonProps + USE MOD_Mesh_Tools ,ONLY: GetCNElemID +!--------------------------------------------------------------------------------------------------! + IMPLICIT NONE ! +!--------------------------------------------------------------------------------------------------! +! argument list declaration ! + INTEGER,INTENT(IN) :: iLocSide ! + INTEGER,INTENT(IN) :: Element ! + REAL, INTENT(INOUT) :: IntersectionPos(1:3) + ! Local variable declaration ! + INTEGER :: CNElemID ! + REAL :: nx, ny, nz, nValIntersec + REAL :: VelX, VelY, VelZ + REAL :: ProjVel +!--------------------------------------------------------- -----------------------------------------! +!--------------------------------------------------------------------------------------------------! + CNElemID = GetCNElemID(Element) + + nx = SideNormalEdge2D_Shared(1,iLocSide, CNElemID) + nValIntersec = SQRT(IntersectionPos(2)*IntersectionPos(2) + IntersectionPos(3)*IntersectionPos(3)) + ny = IntersectionPos(2)/nValIntersec * SideNormalEdge2D_Shared(2,iLocSide, CNElemID) + nz = IntersectionPos(3)/nValIntersec * SideNormalEdge2D_Shared(2,iLocSide, CNElemID) + + !---- Calculate new velocity vector + ProjVel = nx*PhotonProps%PhotonDirection(1)+ny*PhotonProps%PhotonDirection(2) & + +nz*PhotonProps%PhotonDirection(3) + VelX=PhotonProps%PhotonDirection(1)-2.*ProjVel*nx + VelY=PhotonProps%PhotonDirection(2)-2.*ProjVel*ny + VelZ=PhotonProps%PhotonDirection(3)-2.*ProjVel*nz + + !---- Assign new values to "old" variables to continue loop + + PhotonProps%PhotonLastPos(1) = IntersectionPos(1) + PhotonProps%PhotonLastPos(2) = IntersectionPos(2) + PhotonProps%PhotonLastPos(3) = IntersectionPos(3) + + PhotonProps%PhotonDirection(1) = VelX + PhotonProps%PhotonDirection(2) = VelY + PhotonProps%PhotonDirection(3) = VelZ +END SUBROUTINE PerfectPhotonReflection2D + +SUBROUTINE DiffusePhotonReflection(iLocSide,Element,TriNum, IntersectionPos, IntersecAlreadyCalc) +!--------------------------------------------------------------------------------------------------! +! Determines velocity vectors of photons after a diffuse reflection at a boundary +!--------------------------------------------------------------------------------------------------! + USE MOD_Particle_Mesh_Vars, ONLY : ElemSideNodeID_Shared, NodeCoords_Shared + USE MOD_RadiationTrans_Vars, ONLY : PhotonProps + USE Ziggurat + USE MOD_Mesh_Tools ,ONLY: GetCNElemID +!--------------------------------------------------------------------------------------------------! + IMPLICIT NONE ! +!--------------------------------------------------------------------------------------------------! +! argument list declaration ! + INTEGER,INTENT(IN) :: iLocSide ! + INTEGER,INTENT(IN) :: Element ! + INTEGER,INTENT(IN) :: TriNum ! + REAL, INTENT(INOUT) :: IntersectionPos(1:3) + LOGICAL, INTENT(IN) :: IntersecAlreadyCalc + ! Local variable declaration ! + INTEGER :: CNElemID + INTEGER :: Node1, Node2 ! + REAL :: PoldX, PoldY, PoldZ, nx, ny, nz, nVal ! + REAL :: xNod, yNod, zNod, VecX, VecY, VecZ + REAL :: VelX, VelY, VelZ, VeloCx, VeloCy, VeloCz, NormVec, RanNum + REAL :: Vector1(1:3), Vector2(1:3), POI_fak +!--------------------------------------------------------------------------------------------------! +!--------------------------------------------------------------------------------------------------! + CNElemID = GetCNElemID(Element) + PoldX = PhotonProps%PhotonLastPos(1) + PoldY = PhotonProps%PhotonLastPos(2) + PoldZ = PhotonProps%PhotonLastPos(3) + + VelX = PhotonProps%PhotonDirection(1) + VelY = PhotonProps%PhotonDirection(2) + VelZ = PhotonProps%PhotonDirection(3) + + xNod = NodeCoords_Shared(1,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) + yNod = NodeCoords_Shared(2,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) + zNod = NodeCoords_Shared(3,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) + + !---- Calculate normal vector: + + Node1 = TriNum+1 ! normal = cross product of 1-2 and 1-3 for first triangle + Node2 = TriNum+2 ! and 1-3 and 1-4 for second triangle + + Vector1(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - xNod + Vector1(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - yNod + Vector1(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - zNod + + Vector2(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - xNod + Vector2(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - yNod + Vector2(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - zNod + + nx = Vector1(2) * Vector2(3) - Vector1(3) * Vector2(2) + ny = Vector1(3) * Vector2(1) - Vector1(1) * Vector2(3) + nz = Vector1(1) * Vector2(2) - Vector1(2) * Vector2(1) + + nVal = SQRT(nx*nx + ny*ny + nz*nz) + + nx = nx/nVal + ny = ny/nVal + nz = nz/nVal + + !---- Calculate Point of Intersection (POI) + !---- Calculate Point of Intersection (POI) + IF (.NOT.IntersecAlreadyCalc) THEN + POI_fak = (Vector2(2)*(Vector1(1)*(zNod-PoldZ)+Vector1(3)*(PoldX-xNod)) & + +Vector1(2)*(Vector2(1)*(PoldZ-zNod)+Vector2(3)*(xNod-PoldX)) & + +yNod*(Vector1(3)*Vector2(1)-Vector1(1)*Vector2(3)) & + +PoldY*(Vector1(1)*Vector2(3)-Vector1(3)*Vector2(1))) & + /(Vector1(2)*(Vector2(3)*VelX-Vector2(1)*VelZ) & + + Vector2(2)*(Vector1(1)*VelZ-Vector1(3)*VelX) & + + VelY*(Vector1(3)*Vector2(1)-Vector1(1)*Vector2(3))) + + IntersectionPos(1) = PoldX + POI_fak * VelX + IntersectionPos(2) = PoldY + POI_fak * VelY + IntersectionPos(3) = PoldZ + POI_fak * VelZ + END IF + !---- Calculate new velocity vector (Extended Maxwellian Model) + + VeloCx = rnor() !normal distri + VeloCy = rnor() !normal distri + CALL RANDOM_NUMBER(RanNum) + VeloCz = SQRT(-2.*LOG(RanNum)) ! rayleigh distri + + !---- Transformation local distribution -> global coordinates + VecX = Vector1(1) / SQRT( Vector1(1)**2 + Vector1(2)**2 + Vector1(3)**2 ) + VecY = Vector1(2) / SQRT( Vector1(1)**2 + Vector1(2)**2 + Vector1(3)**2 ) + VecZ = Vector1(3) / SQRT( Vector1(1)**2 + Vector1(2)**2 + Vector1(3)**2 ) + + VelX = VecX*VeloCx + (nz*VecY-ny*VecZ)*VeloCy - nx*VeloCz + VelY = VecY*VeloCx + (nx*VecZ-nz*VecX)*VeloCy - ny*VeloCz + VelZ = VecZ*VeloCx + (ny*VecX-nx*VecY)*VeloCy - nz*VeloCz + !---- Assign new values to "old" variables to continue loop + + PhotonProps%PhotonLastPos(1) = IntersectionPos(1) + PhotonProps%PhotonLastPos(2) = IntersectionPos(2) + PhotonProps%PhotonLastPos(3) = IntersectionPos(3) + + !---- saving new particle velocity + NormVec = SQRT(VelX*VelX + VelY*VelY + VelZ*VelZ) + PhotonProps%PhotonDirection(1) = VelX / NormVec + PhotonProps%PhotonDirection(2) = VelY / NormVec + PhotonProps%PhotonDirection(3) = VelZ / NormVec + + RETURN +END SUBROUTINE DiffusePhotonReflection + + +SUBROUTINE DiffusePhotonReflection2D(iLocSide,Element, IntersectionPos) +!--------------------------------------------------------------------------------------------------! +! Determines velocity vectors of photons after a diffuse reflection at a boundary (2D rotationally symmetric) +!--------------------------------------------------------------------------------------------------! + USE MOD_Particle_Mesh_Vars, ONLY : SideNormalEdge2D_Shared + USE MOD_RadiationTrans_Vars, ONLY : PhotonProps + USE Ziggurat + USE MOD_Mesh_Tools ,ONLY: GetCNElemID +!--------------------------------------------------------------------------------------------------! + IMPLICIT NONE ! +!--------------------------------------------------------------------------------------------------! +! argument list declaration ! + INTEGER,INTENT(IN) :: iLocSide ! + INTEGER,INTENT(IN) :: Element ! + REAL, INTENT(IN) :: IntersectionPos(1:3) + ! Local variable declaration + INTEGER :: CNElemID + REAL :: nx, ny, nz, nValIntersec, VecX, VecY, VecZ + REAL :: VelX, VelY, VelZ, VeloCx, VeloCy, VeloCz, NormVec, RanNum +!--------------------------------------------------------------------------------------------------! +!--------------------------------------------------------------------------------------------------! + CNElemID = GetCNElemID(Element) + nx = SideNormalEdge2D_Shared(1,iLocSide, CNElemID) + nValIntersec = SQRT(IntersectionPos(2)*IntersectionPos(2) + IntersectionPos(3)*IntersectionPos(3)) + ny = IntersectionPos(2)/nValIntersec * SideNormalEdge2D_Shared(2,iLocSide, CNElemID) + nz = IntersectionPos(3)/nValIntersec * SideNormalEdge2D_Shared(2,iLocSide, CNElemID) + + VecX = SideNormalEdge2D_Shared(3,iLocSide, CNElemID) + VecY = IntersectionPos(2)/nValIntersec * SideNormalEdge2D_Shared(4,iLocSide, CNElemID) + VecZ = IntersectionPos(3)/nValIntersec * SideNormalEdge2D_Shared(4,iLocSide, CNElemID) + !---- Calculate new velocity vector (Extended Maxwellian Model) + + VeloCx = rnor() !normal distri + VeloCy = rnor() !normal distri + CALL RANDOM_NUMBER(RanNum) + VeloCz = SQRT(-2.*LOG(RanNum)) ! rayleigh distri + + VelX = VecX*VeloCx + (nz*VecY-ny*VecZ)*VeloCy - nx*VeloCz + VelY = VecY*VeloCx + (nx*VecZ-nz*VecX)*VeloCy - ny*VeloCz + VelZ = VecZ*VeloCx + (ny*VecX-nx*VecY)*VeloCy - nz*VeloCz + !---- Assign new values to "old" variables to continue loop + + PhotonProps%PhotonLastPos(1) = IntersectionPos(1) + PhotonProps%PhotonLastPos(2) = IntersectionPos(2) + PhotonProps%PhotonLastPos(3) = IntersectionPos(3) + + !---- saving new particle velocity + NormVec = SQRT(VelX*VelX + VelY*VelY + VelZ*VelZ) + PhotonProps%PhotonDirection(1) = VelX / NormVec + PhotonProps%PhotonDirection(2) = VelY / NormVec + PhotonProps%PhotonDirection(3) = VelZ / NormVec + +END SUBROUTINE DiffusePhotonReflection2D + +SUBROUTINE CalcWallAbsoprtion(GlobSideID, DONE) +!--------------------------------------------------------------------------------------------------! +! Calculates the absorbed energy if a photon hits a wall +!--------------------------------------------------------------------------------------------------! + USE MOD_RadiationTrans_Vars, ONLY : PhotonSampWall, PhotonProps + USE MOD_Particle_Boundary_Vars, ONLY:PartBound, GlobalSide2SurfSide + USE MOD_Particle_Mesh_Vars ,ONLY: SideInfo_Shared +!--------------------------------------------------------------------------------------------------! + IMPLICIT NONE ! +!--------------------------------------------------------------------------------------------------! +! argument list declaration ! + INTEGER, INTENT(IN) :: GlobSideID + LOGICAL, INTENT(OUT) :: DONE +! Local variable declaration ! +!--------------------------------------------------------------------------------------------------! + REAL :: iRan + INTEGER :: SurfSideID +!--------------------------------------------------------------------------------------------------! + SurfSideID = GlobalSide2SurfSide(SURF_SIDEID,GlobSideID) + CALL RANDOM_NUMBER(iRan) + DONE = .FALSE. + IF (PartBound%PhotonEnACC(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,GlobSideID))).GT.iRan) THEN + DONE = .TRUE. + PhotonSampWall(1,SurfSideID) = PhotonSampWall(1,SurfSideID) + 1. + PhotonSampWall(2,SurfSideID) = PhotonSampWall(2,SurfSideID) + PhotonProps%PhotonEnergy + END IF + +END SUBROUTINE CalcWallAbsoprtion + +LOGICAL FUNCTION PointInObsCone(Point) +!=================================================================================================================================== +! checks if a point is in the opening cone of an external observer +!=================================================================================================================================== +! MODULES + USE MOD_Globals + USE MOD_RadiationTrans_Vars, ONLY: RadObservationPoint +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INOUTPUT VARIABLES +REAL, INTENT(IN) :: Point(3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: ConeDist, ConeRadius, orthoDist +!=================================================================================================================================== +PointInObsCone = .FALSE. +ConeDist = DOT_PRODUCT(Point(1:3) - RadObservationPoint%StartPoint(1:3), RadObservationPoint%ViewDirection(1:3)) +ConeRadius = TAN(RadObservationPoint%AngularAperture/2.) * ConeDist +orthoDist = VECNORM(Point(1:3) - RadObservationPoint%StartPoint(1:3) - ConeDist*RadObservationPoint%ViewDirection(1:3)) +IF (orthoDist.LE.ConeRadius) PointInObsCone = .TRUE. + +END FUNCTION PointInObsCone + +LOGICAL FUNCTION PhotonIntersectSensor(Point, Direction) +!=================================================================================================================================== +! checks if the photon's apth intersect with the opening cone of an external observer +!=================================================================================================================================== +! MODULES + USE MOD_Globals + USE MOD_RadiationTrans_Vars, ONLY: RadObservationPoint +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INOUTPUT VARIABLES +REAL, INTENT(IN) :: Point(3), Direction(3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: projectedDist, DirectionVec(3) +!=================================================================================================================================== +PhotonIntersectSensor = .FALSE. + +projectedDist = DOT_PRODUCT(RadObservationPoint%ViewDirection(1:3), Direction(1:3)) +IF (projectedDist.LT.0.0) THEN + DirectionVec(1:3) = RadObservationPoint%MidPoint(1:3) - Point(1:3) + !distance to travel + projectedDist = DOT_PRODUCT(DirectionVec(1:3), RadObservationPoint%ViewDirection(1:3))/projectedDist + ! actual intersection point + DirectionVec(1:3) = Point(1:3) + projectedDist*Direction(1:3) + !Vector from midpoint of sensor + DirectionVec(1:3) = DirectionVec(1:3) - RadObservationPoint%MidPoint(1:3) + !distance to midpoint + projectedDist = VECNORM(DirectionVec(1:3)) + IF (projectedDist.LE.RadObservationPoint%Diameter/2.) PhotonIntersectSensor = .TRUE. +END IF + +END FUNCTION PhotonIntersectSensor + +LOGICAL FUNCTION PhotonOnLineOfSight(Direction) +!=================================================================================================================================== +! checks if a photon is on the simulated line of sight +!=================================================================================================================================== +! MODULES + USE MOD_Globals + USE MOD_RadiationTrans_Vars, ONLY: RadObservationPoint +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INOUTPUT VARIABLES +REAL, INTENT(IN) :: Direction(3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: SkalarFactors(3) +INTEGER :: iDir, jDir +!=================================================================================================================================== +PhotonOnLineOfSight = .FALSE. +DO iDir = 1, 3 + IF (Direction(iDir).EQ.0.0) THEN + IF (RadObservationPoint%ViewDirection(iDir).NE.0.0) THEN + RETURN + ELSE + SkalarFactors(iDir) = 0.0 + END IF + ELSE + IF (RadObservationPoint%ViewDirection(iDir).EQ.0.0) THEN + RETURN + ELSE + SkalarFactors(iDir) = Direction(iDir)/ RadObservationPoint%ViewDirection(iDir) + END IF + END IF +END DO +PhotonOnLineOfSight = .TRUE. +DO iDir = 1, 2 + DO jDir = iDir+1 , 3 + IF (SkalarFactors(iDir).EQ.0.0) CYCLE + IF (SkalarFactors(jDir).EQ.0.0) CYCLE + IF (.NOT.ALMOSTEQUAL(SkalarFactors(iDir),SkalarFactors(jDir))) THEN + PhotonOnLineOfSight = .FALSE. + RETURN + END IF + END DO +END DO + +END FUNCTION PhotonOnLineOfSight + +END MODULE MOD_Photon_TrackingTools diff --git a/src/radiation/radiative_transfer/tracking/radtrans_tracking.f90 b/src/radiation/radiative_transfer/tracking/radtrans_tracking.f90 new file mode 100644 index 000000000..af4e42171 --- /dev/null +++ b/src/radiation/radiative_transfer/tracking/radtrans_tracking.f90 @@ -0,0 +1,1234 @@ +!================================================================================================================================== +! Copyright (c) 2010 - 2018 Prof. Claus-Dieter Munz and Prof. Stefanos Fasoulas +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_Photon_Tracking +!=================================================================================================================================== +! Routines for photon tracking in radiave transfer solver +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PUBLIC + +INTERFACE PhotonTriaTracking + MODULE PROCEDURE PhotonTriaTracking +END INTERFACE + +PUBLIC :: PhotonTriaTracking, Photon2DSymTracking +PUBLIC :: InitPhotonSurfSample +!----------------------------------------------------------------------------------------------------------------------------------- +!----------------------------------------------------------------------------------------------------------------------------------- +!=================================================================================================================================== + +CONTAINS + + +!=================================================================================================================================== +!> Allocate photon surface sampling containers +!=================================================================================================================================== +SUBROUTINE InitPhotonSurfSample() +! MODULES +USE MOD_Globals +USE MOD_Photon_TrackingVars ,ONLY: PhotonSurfSideArea,PhotonSurfSideSamplingMidPoints +USE MOD_Particle_Boundary_Vars ,ONLY: nComputeNodeSurfTotalSides +USE MOD_Particle_Boundary_Vars ,ONLY: SurfSide2GlobalSide +#if USE_MPI +USE MOD_MPI_Shared +USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_SHARED +USE MOD_MPI_Shared_Vars ,ONLY: myComputeNodeRank,nComputeNodeProcessors +USE MOD_Photon_TrackingVars ,ONLY: PhotonSurfSideSamplingMidPoints_Shared,PhotonSurfSideSamplingMidPoints_Shared_Win +USE MOD_Photon_TrackingVars ,ONLY: PhotonSurfSideArea_Shared,PhotonSurfSideArea_Shared_Win +#else +USE MOD_Particle_Boundary_Vars ,ONLY: nGlobalSurfSides +#endif /*USE_MPI*/ +USE MOD_Particle_Vars ,ONLY: Symmetry +USE MOD_Basis ,ONLY: LegendreGaussNodesAndWeights +USE MOD_DSMC_Symmetry ,ONLY: DSMC_2D_CalcSymmetryArea, DSMC_1D_CalcSymmetryArea +USE MOD_Mesh_Vars ,ONLY: NGeo +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +USE MOD_Particle_Mesh_Vars ,ONLY: SideInfo_Shared,NodeCoords_Shared +USE MOD_Particle_Mesh_Vars ,ONLY: ElemSideNodeID_Shared +USE MOD_Particle_Tracking_Vars ,ONLY: TrackingMethod +USE MOD_Particle_Surfaces_Vars ,ONLY: BezierControlPoints3D +USE MOD_Particle_Surfaces ,ONLY: EvaluateBezierPolynomialAndGradient +USE MOD_RayTracing_Vars ,ONLY: Ray +USE MOD_Interpolation ,ONLY: GetNodesAndWeights +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------! +! INPUT / OUTPUT VARIABLES +! Space-separated list of input and output types. Use: (int|real|logical|...)_(in|out|inout)_dim(n) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: iSide,firstSide,lastSide +! surface area +INTEGER :: SideID,ElemID,CNElemID,LocSideID +INTEGER :: p,q,iSample,jSample +INTEGER :: TriNum, Node1, Node2 +REAL :: area,nVal +REAL,DIMENSION(2,3) :: gradXiEta3D +REAL,DIMENSION(:),ALLOCATABLE :: Xi_NGeo,wGP_NGeo +REAL :: XiOut(1:2),E,F,G,D,tmp1,tmpI2,tmpJ2 +REAL :: xNod(3), Vector1(3), Vector2(3), nx, ny, nz +LOGICAL :: UseBezierControlPointsForArea +REAL,ALLOCATABLE :: xIP_VISU(:),wIP_VISU(:) +REAL,ALLOCATABLE :: RayXiEQ_SurfSample(:) ! position of RayXiEQ_SurfSample +REAL :: dRayXiEQ_SurfSample ! deltaXi in [-1,1] +!=================================================================================================================================== + +#if USE_MPI +CALL Allocate_Shared((/Ray%nSurfSample,Ray%nSurfSample,nComputeNodeSurfTotalSides/),PhotonSurfSideArea_Shared_Win,PhotonSurfSideArea_Shared) +CALL MPI_WIN_LOCK_ALL(0,PhotonSurfSideArea_Shared_Win,IERROR) +CALL Allocate_Shared((/3,Ray%nSurfSample,Ray%nSurfSample,nComputeNodeSurfTotalSides/),PhotonSurfSideSamplingMidPoints_Shared_Win,PhotonSurfSideSamplingMidPoints_Shared) +CALL MPI_WIN_LOCK_ALL(0,PhotonSurfSideSamplingMidPoints_Shared_Win,IERROR) +PhotonSurfSideArea => PhotonSurfSideArea_Shared +PhotonSurfSideSamplingMidPoints => PhotonSurfSideSamplingMidPoints_Shared + +firstSide = INT(REAL( myComputeNodeRank )*REAL(nComputeNodeSurfTotalSides)/REAL(nComputeNodeProcessors))+1 +lastSide = INT(REAL((myComputeNodeRank+1))*REAL(nComputeNodeSurfTotalSides)/REAL(nComputeNodeProcessors)) +#else +ALLOCATE(PhotonSurfSideArea(1:Ray%nSurfSample,1:Ray%nSurfSample,1:nComputeNodeSurfTotalSides)) +ALLOCATE(PhotonSurfSideSamplingMidPoints(1:3,1:Ray%nSurfSample,1:Ray%nSurfSample,1:nComputeNodeSurfTotalSides)) + +firstSide = 1 +lastSide = nGlobalSurfSides +#endif /*USE_MPI*/ + +#if USE_MPI +IF (myComputeNodeRank.EQ.0) THEN +#endif /*USE_MPI*/ + PhotonSurfSideArea=0. + PhotonSurfSideSamplingMidPoints=0. +#if USE_MPI +END IF +CALL BARRIER_AND_SYNC(PhotonSurfSideArea_Shared_Win,MPI_COMM_SHARED) +CALL BARRIER_AND_SYNC(PhotonSurfSideSamplingMidPoints_Shared_Win,MPI_COMM_SHARED) +#endif /*USE_MPI*/ + +! Calculate equidistant surface points +ALLOCATE(RayXiEQ_SurfSample(0:Ray%nSurfSample)) +dRayXiEQ_SurfSample =2./REAL(Ray%nSurfSample) +DO q=0,Ray%nSurfSample + RayXiEQ_SurfSample(q) = dRayXiEQ_SurfSample * REAL(q) - 1. +END DO + +! get interpolation points and weights +ALLOCATE( Xi_NGeo( 0:NGeo) & + , wGP_NGeo(0:NGeo) ) +CALL LegendreGaussNodesAndWeights(NGeo,Xi_NGeo,wGP_NGeo) + +! compute area of sub-faces +tmp1=dRayXiEQ_SurfSample/2.0 !(b-a)/2 + +ALLOCATE(xIP_VISU(0:Ray%nSurfSample),wIP_VISU(0:Ray%nSurfSample)) +! Build basis for surface sampling on VISU nodes, and not on Ray%NodeType, which default to VISU_INNER +! because VISU nodes are hard-coded in piclas2vtk +CALL GetNodesAndWeights(Ray%nSurfSample, 'VISU', xIP_VISU, wIP=wIP_VISU) + +DO iSide = firstSide,LastSide + ! get global SideID. This contains only nonUniqueSide, no special mortar treatment required + SideID = SurfSide2GlobalSide(SURF_SIDEID,iSide) + + UseBezierControlPointsForArea = .FALSE. + + IF (TrackingMethod.EQ.TRIATRACKING) THEN + ElemID = SideInfo_Shared(SIDE_ELEMID ,SideID) + CNElemID = GetCNElemID(ElemID) + LocSideID = SideInfo_Shared(SIDE_LOCALID,SideID) + IF((Symmetry%Order.NE.3).AND.Ray%nSurfSample.GT.1) CALL abort(__STAMP__,'Ray%nSurfSample>1 not implemented for this symmetry!') + + IF(Symmetry%Order.EQ.3) THEN + ! Check if triangles are used for the calculation of the surface area or not + IF(Ray%nSurfSample.GT.1)THEN + ! Do not use triangles + UseBezierControlPointsForArea = .TRUE. + ELSE + xNod(1:3) = NodeCoords_Shared(1:3,ElemSideNodeID_Shared(1,LocSideID,CNElemID)+1) + area = 0. + DO TriNum = 1,2 + Node1 = TriNum+1 ! normal = cross product of 1-2 and 1-3 for first triangle + Node2 = TriNum+2 ! and 1-3 and 1-4 for second triangle + Vector1(1:3) = NodeCoords_Shared(1:3,ElemSideNodeID_Shared(Node1,LocSideID,CNElemID)+1) - xNod(1:3) + Vector2(1:3) = NodeCoords_Shared(1:3,ElemSideNodeID_Shared(Node2,LocSideID,CNElemID)+1) - xNod(1:3) + nx = - Vector1(2) * Vector2(3) + Vector1(3) * Vector2(2) !NV (inwards) + ny = - Vector1(3) * Vector2(1) + Vector1(1) * Vector2(3) + nz = - Vector1(1) * Vector2(2) + Vector1(2) * Vector2(1) + nVal = SQRT(nx*nx + ny*ny + nz*nz) + area = area + nVal/2. + END DO + PhotonSurfSideArea(1,1,iSide) = area + END IF ! Ray%nSurfSample.GT.1 + ELSE IF(Symmetry%Order.EQ.2) THEN + PhotonSurfSideArea(1,1,iSide) = DSMC_2D_CalcSymmetryArea(LocSideID, CNElemID) + ELSE IF(Symmetry%Order.EQ.1) THEN + PhotonSurfSideArea(1,1,iSide) = DSMC_1D_CalcSymmetryArea(LocSideID, CNElemID) + END IF + ELSE ! TrackingMethod.NE.TRIATRACKING + UseBezierControlPointsForArea = .TRUE. + END IF ! TrackingMethod.EQ.TRIATRACKIN + + ! Instead of triangles use Bezier control points (curved or triangle tracking with Ray%nSurfSample>1) + IF(UseBezierControlPointsForArea)THEN + DO jSample=1,Ray%nSurfSample + DO iSample=1,Ray%nSurfSample + area=0. + tmpI2=(RayXiEQ_SurfSample(iSample-1)+RayXiEQ_SurfSample(iSample))/2. ! (a+b)/2 + tmpJ2=(RayXiEQ_SurfSample(jSample-1)+RayXiEQ_SurfSample(jSample))/2. ! (a+b)/2 + ASSOCIATE( xi => 0.5*(xIP_VISU(iSample)+xIP_VISU(iSample-1)), eta => 0.5*(xIP_VISU(jSample)+xIP_VISU(jSample-1)) ) + CALL EvaluateBezierPolynomialAndGradient((/xi,eta/),NGeo,3,BezierControlPoints3D(1:3,0:NGeo,0:NGeo,SideID) & + ,Point=PhotonSurfSideSamplingMidPoints(1:3,iSample,jSample,iSide)) + END ASSOCIATE + DO q=0,NGeo + DO p=0,NGeo + XiOut(1)=tmp1*Xi_NGeo(p)+tmpI2 + XiOut(2)=tmp1*Xi_NGeo(q)+tmpJ2 + CALL EvaluateBezierPolynomialAndGradient(XiOut,NGeo,3,BezierControlPoints3D(1:3,0:NGeo,0:NGeo,SideID) & + ,Gradient=gradXiEta3D) + ! calculate first fundamental form + E=DOT_PRODUCT(gradXiEta3D(1,1:3),gradXiEta3D(1,1:3)) + F=DOT_PRODUCT(gradXiEta3D(1,1:3),gradXiEta3D(2,1:3)) + G=DOT_PRODUCT(gradXiEta3D(2,1:3),gradXiEta3D(2,1:3)) + D=SQRT(E*G-F*F) + area = area+tmp1*tmp1*D*wGP_NGeo(p)*wGP_NGeo(q) + END DO + END DO + PhotonSurfSideArea(iSample,jSample,iSide) = area + END DO ! iSample=1,Ray%nSurfSample + END DO ! jSample=1,Ray%nSurfSample + END IF ! UseBezierControlPointsForArea + +END DO ! iSide = firstSide,lastSide + +#if USE_MPI +CALL BARRIER_AND_SYNC(PhotonSurfSideArea_Shared_Win,MPI_COMM_SHARED) +CALL BARRIER_AND_SYNC(PhotonSurfSideSamplingMidPoints_Shared_Win,MPI_COMM_SHARED) +#endif /*USE_MPI*/ + +END SUBROUTINE InitPhotonSurfSample + + +!=================================================================================================================================== +!> Deallocate photon surface sampling containers +!=================================================================================================================================== +SUBROUTINE FinalizePhotonSurfSample() +! MODULES +USE MOD_Globals +USE MOD_Photon_TrackingVars ,ONLY: PhotonSurfSideArea,PhotonSurfSideSamplingMidPoints +#if USE_MPI +USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_SHARED +USE MOD_Photon_TrackingVars ,ONLY: PhotonSurfSideSamplingMidPoints_Shared,PhotonSurfSideSamplingMidPoints_Shared_Win +USE MOD_Photon_TrackingVars ,ONLY: PhotonSurfSideArea_Shared,PhotonSurfSideArea_Shared_Win,PhotonSampWall_Shared_Win_allocated +USE MOD_MPI_Shared +#endif /*USE_MPI*/ +USE MOD_Photon_TrackingVars +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------! +! INPUT / OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +!=================================================================================================================================== +#if USE_MPI +! First, free every shared memory window. This requires MPI_BARRIER as per MPI3.1 specification +CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) +CALL UNLOCK_AND_FREE(PhotonSurfSideSamplingMidPoints_Shared_Win) +CALL UNLOCK_AND_FREE(PhotonSurfSideArea_Shared_Win) +IF(PhotonSampWall_Shared_Win_allocated) CALL UNLOCK_AND_FREE(PhotonSampWall_Shared_Win) +PhotonSampWall_Shared_Win_allocated = .FALSE. +CALL MPI_BARRIER(MPI_COMM_SHARED,iERROR) +ADEALLOCATE(PhotonSampWall_Shared) +ADEALLOCATE(PhotonSurfSideSamplingMidPoints_Shared) +ADEALLOCATE(PhotonSurfSideArea_Shared) +#endif /*USE_MPI*/ + +ADEALLOCATE(PhotonSurfSideSamplingMidPoints) +ADEALLOCATE(PhotonSurfSideArea) +END SUBROUTINE FinalizePhotonSurfSample + + +SUBROUTINE PhotonTriaTracking() +!=================================================================================================================================== +! Routine for tracking of moving particles and boundary interaction using triangulated sides. +! 1) Loop over all particles that are still inside +! 2) Perform tracking until the particle is considered "done" (either localized or deleted) +! 2a) Perform a check based on the determinant of (3x3) matrix of the vectors from the particle position to the nodes of each +! triangle (ParticleInsideQuad3D) +! 2b) If particle is not within the given element in a), the side through which the particle went is determined by checking +! each side of the element (ParticleThroughSideCheck3DFast) +! 2c) If no sides are found, the particle is deleted (very rare case). If multiple possible sides are found, additional +! treatment is required, where the particle path is reconstructed (which side was crossed first) by comparing the ratio +! the determinants +! 3) In case of a boundary, determine the intersection and perform the appropriate boundary interaction (GetBoundaryInteraction) +!=================================================================================================================================== +! MODULES +USE MOD_Preproc +USE MOD_Globals +USE MOD_Particle_Mesh_Vars +USE MOD_Particle_Boundary_Vars ,ONLY: PartBound +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps,PhotonModeBPO,UsePhotonTriaTracking +USE MOD_RadiationTrans_Vars ,ONLY: RadObservation_Emission, RadObservationPointMethod, RadObservation_EmissionPart +USE MOD_Photon_TrackingTools ,ONLY: PhotonThroughSideCheck3DFast, PhotonIntersectionWithSide,CalcAbsoprtion,PhotonOnLineOfSight +USE MOD_Photon_TrackingTools ,ONLY: PerfectPhotonReflection, DiffusePhotonReflection, CalcWallAbsoprtion, PointInObsCone +USE MOD_Photon_TrackingTools ,ONLY: PeriodicPhotonBC +USE MOD_Photon_TrackingTools ,ONLY: PhotonIntersectSensor +USE MOD_Particle_Boundary_Tools ,ONLY: StoreBoundaryParticleProperties +USE MOD_part_tools ,ONLY: StoreLostPhotonProperties +USE MOD_RadiationTrans_Vars ,ONLY: RadiationAbsorptionModel +USE MOD_RayTracing_Vars ,ONLY: RayForceAbsorption +USE MOD_Particle_Mesh_Tools ,ONLY: GetGlobalNonUniqueSideID +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER(KIND=8),PARAMETER :: MaxIterPhoton(1:2)=(/1000,1000000000/) ! Maximum number of cycles in the do while loop for each photon for bilinear and TriaTracking +INTEGER(KIND=8) :: IterPhoton(2) +INTEGER :: NblocSideID, NbElemID, ind, nbSideID, nMortarElems, BCType, localSideID, iPBC, GlobSideID +INTEGER :: ElemID,OldElemID,nlocSides +INTEGER :: LocalSide +INTEGER :: NrOfThroughSides, ind2 +INTEGER :: SideID,TempSideID,iLocSide +INTEGER :: TriNum, LocSidesTemp(1:6),TriNumTemp(1:6), GlobSideTemp(1:6) +INTEGER :: SecondNrOfThroughSides, indSide +INTEGER :: DoneLastElem(1:4,1:6) ! 1:3: 1=Element,2=LocalSide,3=TriNum 1:2: 1=last 2=beforelast +LOGICAL :: ThroughSide, Done, TempPointSelect(2), LastInterPointSelect(2),DummyPointSelect(2),FallBack +LOGICAL :: oldElemIsMortar, isMortarSideTemp(1:6), doCheckSide, InterPointSelect(2), InterPointSelectTemp(2,6) +REAL :: minRatio, intersecDist, intersecDistVec(3) +REAL :: IntersectionPos(1:3), IntersectionPosTemp(1:3) +REAL :: DistTemp(1:6) +LOGICAL :: PhotonLost +!=================================================================================================================================== +Done = .FALSE. +ElemID = PhotonProps%ElemID +SideID = 0 +GlobSideID = 0 +DoneLastElem(:,:) = 0 +InterPointSelect = .FALSE. +LastInterPointSelect = .FALSE. +IterPhoton = 0_8 +TriNum = 1 + +! 1) Loop tracking until Photon is considered "done" (either absorbed or deleted) +THEWHILELOOP: DO WHILE (.NOT.Done) + IterPhoton(2) = IterPhoton(2) + 1_8 ! Stop when MaxIterPhoton(2) is reached with this counter + IF(IterPhoton(2).GE.MaxIterPhoton(2))THEN + CALL StoreLostPhotonProperties(ElemID,TRIM(__FILE__),__LINE__,99999) + Done = .TRUE. + EXIT THEWHILELOOP + END IF + PhotonLost=.FALSE. + InterPointSelectTemp = .FALSE. + oldElemIsMortar = .FALSE. + NrOfThroughSides = 0 + LocSidesTemp(:) = 0 + DistTemp = 0.0 + TriNumTemp(:) = 0 + GlobSideTemp = 0 + isMortarSideTemp = .FALSE. + FallBack = .FALSE. + nlocSides = ElemInfo_Shared(ELEM_LASTSIDEIND,ElemID) - ElemInfo_Shared(ELEM_FIRSTSIDEIND,ElemID) + LocSideLoop: DO iLocSide=1,nlocSides + TempSideID = ElemInfo_Shared(ELEM_FIRSTSIDEIND,ElemID) + iLocSide + localSideID = SideInfo_Shared(SIDE_LOCALID,TempSideID) + ! Side is not one of the 6 local sides + IF (localSideID.LE.0) CYCLE + NbElemID = SideInfo_Shared(SIDE_NBELEMID,TempSideID) + IF (NbElemID.LT.0) THEN ! Mortar side + nMortarElems = MERGE(4,2,SideInfo_Shared(SIDE_NBELEMID,TempSideID).EQ.-1) + DO ind = 1, nMortarElems + nbSideID = ElemInfo_Shared(ELEM_FIRSTSIDEIND,ElemID) + iLocSide + ind + NbElemID = SideInfo_Shared(SIDE_NBELEMID,nbSideID) + ! If small mortar element not defined, abort. Every available information on the compute-node is kept in shared memory, so + ! no way to recover it during runtime + IF (NbElemID.LT.1) CALL ABORT(__STAMP__,'Small mortar element not defined!',ElemID) + ! For small mortar sides, SIDE_NBSIDEID contains the SideID of the corresponding big mortar side + nbSideID = SideInfo_Shared(SIDE_NBSIDEID,nbSideID) + NblocSideID = SideInfo_Shared(SIDE_LOCALID,nbSideID) + DO TriNum = 1,2 + ThroughSide = .FALSE. + CALL PhotonThroughSideCheck3DFast(NblocSideID,NbElemID,ThroughSide,TriNum, .TRUE.) + IF (ThroughSide) THEN + ! Store the information for this side for future checks, if this side was already treated + oldElemIsMortar = .TRUE. + NrOfThroughSides = NrOfThroughSides + 1 + LocSidesTemp(NrOfThroughSides) = NblocSideID + TriNumTemp(NrOfThroughSides) = TriNum + GlobSideTemp(NrOfThroughSides) = nbSideID + isMortarSideTemp(NrOfThroughSides) = .TRUE. + SideID = nbSideID + LocalSide = NblocSideID + END IF + END DO + END DO + ELSE ! Regular side + ! Select A) TriaTracking or 2) Tracing on bilinear sides + IF(UsePhotonTriaTracking)THEN + ! A) TriaTracking + DO TriNum = 1,2 + ThroughSide = .FALSE. + CALL PhotonThroughSideCheck3DFast(localSideID,ElemID,ThroughSide,TriNum) + IF (ThroughSide) THEN + NrOfThroughSides = NrOfThroughSides + 1 + LocSidesTemp(NrOfThroughSides) = localSideID + TriNumTemp(NrOfThroughSides) = TriNum + GlobSideTemp(NrOfThroughSides) = TempSideID + SideID = TempSideID + LocalSide = localSideID + END IF + END DO + ELSE + ! 2) Tracing on bilinear sides (bilinear algorithm for intersection calculation)) + GlobSideID = GetGlobalNonUniqueSideID(ElemID,localSideID) + ThroughSide = .FALSE. + !CALL ComputeBiLinearIntersection(foundHit,PartTrajectory,lengthPartTrajectory,locAlpha,xi,eta,iPart,SideID,alpha2=currentIntersect%alpha) + IF (SideInfo_Shared(SIDE_NBELEMID,TempSideID).EQ.DoneLastElem(1,1)) THEN + DummyPointSelect = LastInterPointSelect + ELSE + DummyPointSelect = (/.FALSE.,.FALSE./) + END IF + CALL PhotonComputeBiLinearIntersection(ThroughSide,GlobSideID, intersecDist,TempPointSelect, DummyPointSelect) +! print*,intersecDist, SideInfo_Shared(SIDE_NBELEMID,TempSideID), DoneLastElem(1,1), DummyPointSelect, 'ThroughSide',ThroughSide,'which', TempPointSelect + IF(ThroughSide)THEN + NrOfThroughSides = NrOfThroughSides + 1 + LocSidesTemp(NrOfThroughSides) = localSideID + GlobSideTemp(NrOfThroughSides) = TempSideID + DistTemp(NrOfThroughSides) = intersecDist + SideID = TempSideID + LocalSide = localSideID + InterPointSelect = TempPointSelect(1:2) + InterPointSelectTemp(1:2,NrOfThroughSides) = TempPointSelect(1:2) + IntersectionPos(1:3) = PhotonProps%PhotonPos(1:3) + intersecDist*PhotonProps%PhotonDirection(1:3) +! print*, NrOfThroughSides, SideID, IntersectionPos + END IF ! foundHit + END IF ! UsePhotonTriaTracking + END IF ! Mortar or regular side + END DO LocSideLoop ! iLocSide=1,6 + + IF ((NrOfThroughSides.EQ.0).AND.(.NOT.UsePhotonTriaTracking)) THEN + ! Check if tracking fails to converge + IterPhoton(1) = IterPhoton(1) + 1_8 ! Stop when MaxIterPhoton(2) is reached with this counter + IF(IterPhoton(1).GE.MaxIterPhoton(1))THEN + CALL StoreLostPhotonProperties(ElemID,TRIM(__FILE__),__LINE__,9999) + Done = .TRUE. + EXIT THEWHILELOOP + END IF + FallBack = .TRUE. + LocSideLoop2: DO iLocSide=1,nlocSides + TempSideID = ElemInfo_Shared(ELEM_FIRSTSIDEIND,ElemID) + iLocSide + localSideID = SideInfo_Shared(SIDE_LOCALID,TempSideID) + ! Side is not one of the 6 local sides + IF (localSideID.LE.0) CYCLE + NbElemID = SideInfo_Shared(SIDE_NBELEMID,TempSideID) + IF (NbElemID.LT.0) THEN ! Mortar side + CALL ABORT(__STAMP__,'Mortars not allowed for photon tracing!') + ELSE ! Regular side + ! A) TriaTracking + DO TriNum = 1,2 + ThroughSide = .FALSE. + CALL PhotonThroughSideCheck3DFast(localSideID,ElemID,ThroughSide,TriNum) + IF (ThroughSide) THEN + CALL PhotonIntersectionWithSide(localSideID,ElemID,TriNum, IntersectionPos, PhotonLost) + IF (PhotonLost) CYCLE + NrOfThroughSides = NrOfThroughSides + 1 + LocSidesTemp(NrOfThroughSides) = localSideID + TriNumTemp(NrOfThroughSides) = TriNum + GlobSideTemp(NrOfThroughSides) = TempSideID + ind = MAXLOC(ABS(PhotonProps%PhotonDirection),1) + intersecDist = (IntersectionPos(ind) - PhotonProps%PhotonPos(ind))/PhotonProps%PhotonDirection(ind) + InterPointSelect = (/.TRUE.,.TRUE./) + InterPointSelectTemp(1:2,NrOfThroughSides) = InterPointSelect + SideID = TempSideID + LocalSide = localSideID + END IF + END DO + END IF + END DO LocSideLoop2 + END IF +! + TriNum = TriNumTemp(1) + ! ---------------------------------------------------------------------------- + ! Additional treatment if particle did not cross any sides or it crossed multiple sides + IF (NrOfThroughSides.NE.1) THEN + ! 2c) If no sides are found, the particle is deleted (very rare case). If multiple possible sides are found, additional + ! treatment is required, where the particle path is reconstructed (which side was crossed first) by comparing the ratio + ! the determinants + IF (NrOfThroughSides.EQ.0) THEN + ! Particle appears to have not crossed any of the checked sides (NrOfThroughSides=0). Deleted! + CALL StoreLostPhotonProperties(ElemID,TRIM(__FILE__),__LINE__,999) + Done = .TRUE. + EXIT THEWHILELOOP + ELSE IF (NrOfThroughSides.GT.1) THEN + IF(UsePhotonTriaTracking.OR.FallBack)THEN + ! Use the slower search method if particle appears to have crossed more than one side (possible for irregular hexagons + ! and in the case of mortar elements) + SecondNrOfThroughSides = 0 + minRatio = 1E90 + oldElemIsMortar = .FALSE. + DO ind2 = 1, NrOfThroughSides + doCheckSide = .TRUE. + ! Check if this side was already treated + DO indSide = 2, 6 + IF((DoneLastElem(1,indSide).EQ.ElemID).AND. & + (DoneLastElem(4,indSide).EQ.GlobSideTemp(ind2)).AND. & + (DoneLastElem(3,indSide).EQ.TriNumTemp(ind2))) THEN + doCheckSide = .FALSE. + END IF + END DO + IF (doCheckSide) THEN + IF (isMortarSideTemp(ind2)) THEN ! Mortar side + NbElemID = SideInfo_Shared(SIDE_ELEMID,GlobSideTemp(ind2)) + ! Get the determinant between the old and new particle position and the nodes of the triangle which was crossed + CALL PhotonIntersectionWithSide(LocSidesTemp(ind2),NbElemID,TriNumTemp(ind2), IntersectionPosTemp, PhotonLost, .TRUE.) + IF(PhotonLost)THEN + ! Error in Photon TriaTracking! PhotonIntersectionWithSide() cannot determine intersection because photon is + ! parallel to side + CALL StoreLostPhotonProperties(ElemID,TRIM(__FILE__),__LINE__,999) + Done = .TRUE. + EXIT THEWHILELOOP + END IF ! PhotonLost + intersecDistVec(1:3) = IntersectionPosTemp(1:3) - PhotonProps%PhotonLastPos(1:3) + intersecDist = DOT_PRODUCT(intersecDistVec, intersecDistVec) + ! If the particle is inside the neighboring mortar element, it moved through this side + ! Ratio is always negative since detM(=detLastPartPos) is negative or zero, i.e. maximum abs is wanted + ! The closer the intersected side is to the last particle position the greater the absolute ratio will be + IF (intersecDist.LT.minRatio) THEN + IntersectionPos = IntersectionPosTemp + minRatio = intersecDist + SecondNrOfThroughSides = SecondNrOfThroughSides + 1 + SideID = GlobSideTemp(ind2) + LocalSide = LocSidesTemp(ind2) + TriNum = TriNumTemp(ind2) + oldElemIsMortar = .TRUE. + END IF + ELSE ! Regular side + CALL PhotonIntersectionWithSide(LocSidesTemp(ind2),ElemID,TriNumTemp(ind2), IntersectionPosTemp, PhotonLost) + IF(PhotonLost)THEN + ! Error in Photon TriaTracking! PhotonIntersectionWithSide() cannot determine intersection because photon is + ! parallel to side + CALL StoreLostPhotonProperties(ElemID,TRIM(__FILE__),__LINE__,999) + Done = .TRUE. + EXIT THEWHILELOOP + END IF ! PhotonLost + intersecDistVec(1:3) = IntersectionPosTemp(1:3) - PhotonProps%PhotonLastPos(1:3) + intersecDist = DOT_PRODUCT(intersecDistVec, intersecDistVec) + IF (intersecDist.LT.minRatio) THEN + IntersectionPos = IntersectionPosTemp + minRatio = intersecDist + SecondNrOfThroughSides = SecondNrOfThroughSides + 1 + SideID = GlobSideTemp(ind2) + LocalSide = LocSidesTemp(ind2) + TriNum = TriNumTemp(ind2) + oldElemIsMortar = .FALSE. + END IF + END IF ! isMortarSideTemp = T/F + END IF ! doCheckSide + END DO ! ind2 = 1, NrOfThroughSides + ! Particle that went through multiple sides first, but did not cross any sides during the second check -> Deleted! + IF (SecondNrOfThroughSides.EQ.0) THEN + CALL StoreLostPhotonProperties(ElemID,TRIM(__FILE__),__LINE__,999) + Done = .TRUE. + EXIT THEWHILELOOP + END IF + ELSE + ind2 = MINLOC(DistTemp(1:NrOfThroughSides),1) + IF (DistTemp(ind2).LE.0.0) THEN + IPWRITE(UNIT_StdOut,*) "NrOfThroughSides =", NrOfThroughSides, "DistTemp(1:NrOfThroughSides) =",DistTemp(1:NrOfThroughSides) + CALL abort(__STAMP__,' ERROR: Side Distance is negative!') + END IF + SideID = GlobSideTemp(ind2) + LocalSide = LocSidesTemp(ind2) + TriNum = 1 + intersecDist = DistTemp(ind2) + oldElemIsMortar = .FALSE. + InterPointSelect = InterPointSelectTemp(1:2,ind2) + IntersectionPos(1:3) = PhotonProps%PhotonLastPos(1:3) + intersecDist*PhotonProps%PhotonDirection(1:3) + END IF + END IF ! NrOfThroughSides.EQ.0/.GT.1 + END IF ! NrOfThroughSides.NE.1 + + ! Dummy flag + !IF((.NOT.UsePhotonTriaTracking).AND.(.NOT.FallBack)) TriNum=1 + + ! Dummy flag: only if both flags are false, set TriNum=1 + IF(.NOT.(UsePhotonTriaTracking.OR.FallBack)) TriNum=1 + ! ---------------------------------------------------------------------------- + ! 3) In case of a boundary, perform the appropriate boundary interaction + IF (SideInfo_Shared(SIDE_BCID,SideID).GT.0) THEN + OldElemID=ElemID + iPBC = PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID)) + BCType = PartBound%TargetBoundCond(iPBC) + SELECT CASE(BCType) + CASE(1) !PartBound%OpenBC) + IF(UsePhotonTriaTracking.OR.Fallback)THEN + IF(NrOfThroughSides.LT.2)THEN + CALL PhotonIntersectionWithSide(LocalSide,ElemID,TriNum, IntersectionPos, PhotonLost) + IF(PhotonLost)THEN + ! Error in open BC Photon TriaTracking! PhotonIntersectionWithSide() cannot determine intersection because photon is + ! parallel to side + CALL StoreLostPhotonProperties(ElemID,TRIM(__FILE__),__LINE__,999) + Done = .TRUE. + EXIT THEWHILELOOP + END IF ! PhotonLost + END IF ! NrOfThroughSides.LT.2 + END IF + CALL CalcAbsoprtion(IntersectionPos(1:3),ElemID, DONE) + IF (RadObservationPointMethod.EQ.1) THEN + IF (PointInObsCone(IntersectionPos(1:3))) THEN + IF (PhotonIntersectSensor(IntersectionPos(1:3), PhotonProps%PhotonDirection(1:3))) THEN + RadObservation_Emission(PhotonProps%WaveLength) = RadObservation_Emission(PhotonProps%WaveLength) + PhotonProps%PhotonEnergy + RadObservation_EmissionPart(PhotonProps%WaveLength) = RadObservation_EmissionPart(PhotonProps%WaveLength) + 1 + END IF + END IF + ELSE IF (RadObservationPointMethod.EQ.2) THEN + IF (PhotonOnLineOfSight(PhotonProps%PhotonDirection(1:3))) THEN + RadObservation_Emission(PhotonProps%WaveLength) = RadObservation_Emission(PhotonProps%WaveLength) + PhotonProps%PhotonEnergy + RadObservation_EmissionPart(PhotonProps%WaveLength) = RadObservation_EmissionPart(PhotonProps%WaveLength) + 1 + END IF + END IF + DONE = .TRUE. + + CASE(2) ! PartBound%ReflectiveBC + ! Backup photon direction for ray tracing + IF(RadiationAbsorptionModel.EQ.0) PhotonProps%PhotonDirectionBeforeReflection(1:3) = PhotonProps%PhotonDirection(1:3) + + ! Check if specular of diffuse reflection + IF (PartBound%PhotonSpecularReflection(iPBC)) THEN + ! Specular reflection + IF ((NrOfThroughSides.LT.2).AND.(UsePhotonTriaTracking.OR.Fallback)) THEN + CALL PerfectPhotonReflection(LocalSide, ElemID, TriNum, IntersectionPos, .FALSE.) + ELSE + !TriNum=1 + CALL PerfectPhotonReflection(LocalSide, ElemID, TriNum, IntersectionPos, .TRUE.) + END IF + ELSE + ! Diffuse reflection + IF ((NrOfThroughSides.LT.2).AND.(UsePhotonTriaTracking.OR.Fallback)) THEN + CALL DiffusePhotonReflection(LocalSide, ElemID, TriNum, IntersectionPos, .FALSE.) + ELSE + CALL DiffusePhotonReflection(LocalSide, ElemID, TriNum, IntersectionPos, .TRUE.) + END IF + END IF + + ! Check if ray tracing is active + IF(RadiationAbsorptionModel.EQ.0)THEN + CALL CalcAbsoprtion(IntersectionPos(1:3), ElemID, DONE, before = .TRUE.) + IF (.NOT.DONE) THEN + CALL CalcWallAbsoprtion(IntersectionPos(1:3),SideID, DONE, RayForceAbsorption) + CALL CalcAbsoprtion(IntersectionPos(1:3), ElemID, DONE, before = .FALSE.) + END IF ! .NOT.DONE + ELSE + CALL CalcAbsoprtion(IntersectionPos(1:3), ElemID, DONE) + IF (.NOT.DONE) CALL CalcWallAbsoprtion(IntersectionPos(1:3),SideID, DONE) + END IF ! RadiationAbsorptionModel.EQ.0 + + CASE(3) ! PartBound%PeriodicBC + IF((NrOfThroughSides.LT.2).AND.(UsePhotonTriaTracking.OR.Fallback))THEN + CALL PhotonIntersectionWithSide(LocalSide,ElemID,TriNum, IntersectionPos, PhotonLost) + IF(PhotonLost)THEN + ! Error in periodic Photon TriaTracking! PhotonIntersectionWithSide() cannot determine intersection because photon is + ! parallel to side + CALL StoreLostPhotonProperties(ElemID,TRIM(__FILE__),__LINE__,999) + Done = .TRUE. + EXIT THEWHILELOOP + END IF ! PhotonLost + END IF ! NrOfThroughSides.LT.2 + CALL CalcAbsoprtion(IntersectionPos(1:3), ElemID, DONE) + ! Move photon across periodic BC + CALL PeriodicPhotonBC(LocalSide,ElemID,TriNum,IntersectionPos,.TRUE.,SideID) + CASE DEFAULT + CALL abort(__STAMP__,' ERROR: PartBound not associated!. (unknown case)',BCType,999.) + END SELECT !PartBound%MapToPartBC(BC(SideID) + + + IF ((BCType.EQ.2).OR.(BCType.EQ.10)) THEN + DoneLastElem(:,:) = 0 + LastInterPointSelect = .FALSE. + ELSE + DO ind2= 5, 1, -1 + DoneLastElem(:,ind2+1) = DoneLastElem(:,ind2) + END DO + DoneLastElem(1,1) = OldElemID + DoneLastElem(2,1) = LocalSide + DoneLastElem(3,1) = TriNum + DoneLastElem(4,1) = SideID + LastInterPointSelect= InterPointSelect + END IF + ELSE ! BC(SideID).LE.0 + DO ind2= 5, 1, -1 + DoneLastElem(:,ind2+1) = DoneLastElem(:,ind2) + END DO + DoneLastElem(1,1) = ElemID + DoneLastElem(2,1) = LocalSide + DoneLastElem(3,1) = TriNum + DoneLastElem(4,1) = SideID + LastInterPointSelect = InterPointSelect + + IF (oldElemIsMortar) THEN + ElemID = SideInfo_Shared(SIDE_ELEMID,SideID) + CALL PhotonIntersectionWithSide(LocalSide,ElemID,TriNum, IntersectionPos, PhotonLost, IsMortar=.TRUE.) + ELSE + ! For bilinear tracing, the intersection point is already calculated by the tracking algorithm itself + IF(UsePhotonTriaTracking) CALL PhotonIntersectionWithSide(LocalSide,ElemID,TriNum, IntersectionPos, PhotonLost) + END IF + + ! Check if lost during intersection + IF(PhotonLost)THEN + ! Error in Photon TriaTracking! PhotonIntersectionWithSide() cannot determine intersection because photon is parallel to side + CALL StoreLostPhotonProperties(ElemID,TRIM(__FILE__),__LINE__,999) + Done = .TRUE. + EXIT THEWHILELOOP + ELSE + ! Absorption + IF (oldElemIsMortar) THEN + CALL CalcAbsoprtion(IntersectionPos(1:3),DoneLastElem(1,1), DONE) + ELSE + CALL CalcAbsoprtion(IntersectionPos(1:3),ElemID, DONE) + ElemID = SideInfo_Shared(SIDE_NBELEMID,SideID) + END IF + END IF ! PhotonLost + END IF ! BC(SideID).GT./.LE. 0 + + ! Check if output to PartStateBoundary is activated + IF(PhotonModeBPO.EQ.2)THEN + CALL StoreBoundaryParticleProperties(0,& + 999,& + IntersectionPos,& + UNITVECTOR(PhotonProps%PhotonDirection(1:3)),(/0.0,0.0,1.0/),& + iPartBound=0,& + mode=2,& + MPF_optIN=0.0,& + Velo_optIN=PhotonProps%PhotonDirection(1:3)) + END IF ! PhotonModeBPO.EQ.2 + + IF (ElemID.LT.1) CALL abort(__STAMP__ ,'ERROR: Element not defined! Please increase the size of the halo region (HaloEpsVelo)!') +END DO THEWHILELOOP ! .NOT.PartisDone + + +END SUBROUTINE PhotonTriaTracking + + + +SUBROUTINE Photon2DSymTracking() +!=================================================================================================================================== +! Routine for tracking of moving particles and boundary interaction using triangulated sides. +! 1) Loop over all particles that are still inside +! 2) Perform tracking until the particle is considered "done" (either localized or deleted) +! 2a) Perform a check based on the determinant of (3x3) matrix of the vectors from the particle position to the nodes of each +! triangle (ParticleInsideQuad3D) +! 2b) If particle is not within the given element in a), the side through which the particle went is determined by checking +! each side of the element (ParticleThroughSideCheck3DFast) +! 2c) If no sides are found, the particle is deleted (very rare case). If multiple possible sides are found, additional +! treatment is required, where the particle path is reconstructed (which side was crossed first) by comparing the ratio +! the determinants +! 3) In case of a boundary, determine the intersection and perform the appropriate boundary interaction (GetBoundaryInteraction) +!=================================================================================================================================== +! MODULES +USE MOD_Preproc +USE MOD_Globals +USE MOD_Particle_Mesh_Vars +USE MOD_Particle_Boundary_Vars, ONLY:PartBound +USE MOD_Photon_TrackingVars, ONLY:PhotonProps +USE MOD_RadiationTrans_Vars, ONLY:RadObservation_Emission, RadObservationPointMethod,RadObservation_EmissionPart +USE MOD_Photon_TrackingTools, ONLY:CalcAbsoprtion, CalcWallAbsoprtion, DiffusePhotonReflection2D, PointInObsCone +USE MOD_Photon_TrackingTools, ONLY:PhotonIntersectionWithSide2D, RotatePhotonIn2DPlane, PerfectPhotonReflection2D +USE MOD_Photon_TrackingTools, ONLY:PhotonIntersectSensor, PhotonOnLineOfSight +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: NbElemID, ind, nbSideID, nMortarElems, BCType, NblocSideID, OrigElem +INTEGER :: ElemID, OldElemID, LocalSide, NrOfThroughSides, localSideID, nlocSides +INTEGER :: SideID, TempSideID, iLocSide, correctSide, LastSide +INTEGER :: LocSidesTemp(1:6), GlobSideTemp(1:6) +LOGICAL :: oldElemIsMortar, isMortarSideTemp(1:6), isLastSide, ThroughSide, Done +REAL :: IntersectionPos(1:6), IntersectionPosTemp(1:6,4), DistanceTemp(1:6), Distance +!=================================================================================================================================== +Done = .FALSE. +ElemID = PhotonProps%ElemID +OrigElem = ElemID +SideID = 0 +LastSide = 0 +! 1) Loop tracking until Photon is considered "done" (either absorbed or deleted) +DO WHILE (.NOT.Done) + oldElemIsMortar = .FALSE. + NrOfThroughSides = 0 + LocSidesTemp = 0 + GlobSideTemp = 0 + DistanceTemp = 0.0 + IntersectionPosTemp = 0.0 + isMortarSideTemp = .FALSE. + nlocSides = ElemInfo_Shared(ELEM_LASTSIDEIND,ElemID) - ElemInfo_Shared(ELEM_FIRSTSIDEIND,ElemID) + DO iLocSide=1,nlocSides + isLastSide = .FALSE. + TempSideID = ElemInfo_Shared(ELEM_FIRSTSIDEIND,ElemID) + iLocSide + localSideID = SideInfo_Shared(SIDE_LOCALID,TempSideID) + ! Side is not one of the 6 local sides + IF (localSideID.LE.0) CYCLE + IF (SideIsSymSide(TempSideID)) CYCLE + IF (SideInfo_Shared(SIDE_BCID,TempSideID).GT.0) THEN + IF (PartBound%TargetBoundCond(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,TempSideID))).EQ.11) CYCLE + END IF + IF (LastSide.EQ.TempSideID) isLastSide = .TRUE. + NbElemID = SideInfo_Shared(SIDE_NBELEMID,TempSideID) + IF (NbElemID.LT.0) THEN ! Mortar side + nMortarElems = MERGE(4,2,SideInfo_Shared(SIDE_NBELEMID,TempSideID).EQ.-1) + DO ind = 1, nMortarElems + isLastSide = .FALSE. + nbSideID = ElemInfo_Shared(ELEM_FIRSTSIDEIND,ElemID) + iLocSide + ind + NbElemID = SideInfo_Shared(SIDE_NBELEMID,nbSideID) + ! If small mortar element not defined, abort. Every available information on the compute-node is kept in shared memory, so + ! no way to recover it during runtime + IF (LastSide.EQ.nbSideID) isLastSide = .TRUE. + IF (NbElemID.LT.1) CALL abort(__STAMP__,'Small mortar element not defined!',ElemID) + ! For small mortar sides, SIDE_NBSIDEID contains the SideID of the corresponding big mortar side + nbSideID = SideInfo_Shared(SIDE_NBSIDEID,nbSideID) + NblocSideID = SideInfo_Shared(SIDE_LOCALID,nbSideID) + ThroughSide = .FALSE. + CALL PhotonIntersectionWithSide2D(NblocSideID,NbElemID,ThroughSide,IntersectionPos, isLastSide,Distance) + IF (ThroughSide) THEN + ! Store the information for this side for future checks, if this side was already treated + oldElemIsMortar = .TRUE. + NrOfThroughSides = NrOfThroughSides + 1 + LocSidesTemp(NrOfThroughSides) = NblocSideID + GlobSideTemp(NrOfThroughSides) = nbSideID + DistanceTemp(NrOfThroughSides) = Distance + IntersectionPosTemp(1:3,NrOfThroughSides) = IntersectionPos(1:3) + isMortarSideTemp(NrOfThroughSides) = .TRUE. + SideID = nbSideID + LocalSide = NblocSideID + END IF + END DO + ELSE ! Regular side + ThroughSide = .FALSE. + CALL PhotonIntersectionWithSide2D(localSideID,ElemID,ThroughSide,IntersectionPos, isLastSide, Distance) + IF (ThroughSide) THEN + NrOfThroughSides = NrOfThroughSides + 1 + SideID = TempSideID + LocalSide = localSideID + LocSidesTemp(NrOfThroughSides) = localSideID + GlobSideTemp(NrOfThroughSides) = TempSideID + DistanceTemp(NrOfThroughSides) = Distance + IntersectionPosTemp(1:3,NrOfThroughSides) = IntersectionPos(1:3) + END IF + END IF ! Mortar or regular side + END DO ! iLocSide=1,4 + ! ---------------------------------------------------------------------------- + ! Addition treatment if particle did not cross any sides or it crossed multiple sides + IF (NrOfThroughSides.NE.1) THEN + ! 2c) If no sides are found, the particle is deleted (very rare case). If multiple possible sides are found, additional + ! treatment is required, where the particle path is reconstructed (which side was crossed first) by comparing the ratio + ! the determinants + IF (NrOfThroughSides.EQ.0) THEN + ! Particle appears to have not crossed any of the checked sides. Deleted! + IPWRITE(*,*) 'Error in Photon 2DAxisTracking! Photon lost. Element:', ElemID + IPWRITE(*,*) 'LastPos: ', PhotonProps%PhotonLastPos(1:3) + IPWRITE(*,*) 'Pos: ', PhotonProps%PhotonPos(1:3) + IPWRITE(*,*) 'Direction:', PhotonProps%PhotonDirection(1:3) + IPWRITE(*,*) 'OrigElem:', OrigElem + IPWRITE(*,*) 'Photon deleted!' + Done = .TRUE. + EXIT + ELSE IF (NrOfThroughSides.GT.1) THEN + correctSide = MINLOC(DistanceTemp(1:NrOfThroughSides),DIM=1) + oldElemIsMortar = isMortarSideTemp(correctSide) + SideID = GlobSideTemp(correctSide) + LocalSide = LocSidesTemp(correctSide) + IntersectionPos(1:3) = IntersectionPosTemp(1:3,correctSide) + END IF + END IF ! NrOfThroughSides.NE.1 + ! ---------------------------------------------------------------------------- + ! 3) In case of a boundary, perform the appropriate boundary interaction + IF (SideInfo_Shared(SIDE_BCID,SideID).GT.0) THEN + OldElemID=ElemID + BCType = PartBound%TargetBoundCond(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID))) + SELECT CASE(BCType) + CASE(1) !PartBound%OpenBC) + CALL CalcAbsoprtion(IntersectionPos(1:3),ElemID, DONE) + DONE = .TRUE. + IF (RadObservationPointMethod.EQ.1) THEN + IF (PointInObsCone(IntersectionPos(1:3))) THEN + IF (PhotonIntersectSensor(IntersectionPos(1:3), PhotonProps%PhotonDirection(1:3))) THEN + RadObservation_Emission(PhotonProps%WaveLength) = RadObservation_Emission(PhotonProps%WaveLength) + PhotonProps%PhotonEnergy + RadObservation_EmissionPart(PhotonProps%WaveLength) = RadObservation_EmissionPart(PhotonProps%WaveLength) + 1 + END IF + END IF + ELSE IF (RadObservationPointMethod.EQ.2) THEN + IF (PhotonOnLineOfSight(PhotonProps%PhotonDirection(1:3))) THEN + RadObservation_Emission(PhotonProps%WaveLength) = RadObservation_Emission(PhotonProps%WaveLength) + PhotonProps%PhotonEnergy + RadObservation_EmissionPart(PhotonProps%WaveLength) = RadObservation_EmissionPart(PhotonProps%WaveLength) + 1 + END IF + END IF + CYCLE + CASE(2) + IF (PartBound%PhotonSpecularReflection(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,SideID)))) THEN + CALL CalcAbsoprtion(IntersectionPos(1:3),ElemID, DONE) + IF (.NOT.DONE) CALL PerfectPhotonReflection2D(LocalSide,ElemID, IntersectionPos) + ELSE + CALL CalcAbsoprtion(IntersectionPos(1:3),ElemID, DONE) + IF (.NOT.DONE) CALL CalcWallAbsoprtion(IntersectionPos(1:3),SideID, DONE) + IF (.NOT.DONE) CALL DiffusePhotonReflection2D(LocalSide,ElemID, IntersectionPos) + END IF + LastSide = SideID + CASE DEFAULT + CALL abort(__STAMP__,' ERROR: PartBound not associated!. (unknown case)',999,999.) + END SELECT !PartBound%MapToPartBC(BC(SideID) + ELSE ! BC(SideID).LE.0 + IF (oldElemIsMortar) THEN + CALL CalcAbsoprtion(IntersectionPos(1:3),ElemID, DONE) + ElemID = SideInfo_Shared(SIDE_ELEMID,SideID) + LastSide = SideID + ELSE + CALL CalcAbsoprtion(IntersectionPos(1:3),ElemID, DONE) + ElemID = SideInfo_Shared(SIDE_NBELEMID,SideID) + LastSide = SideInfo_Shared(SIDE_NBSIDEID,SideID) + END IF + END IF ! BC(SideID).GT./.LE. 0 + + IF (.NOT.DONE) CALL RotatePhotonIn2DPlane(IntersectionPos(1:3)) + IF (ElemID.LT.1) THEN + CALL abort(__STAMP__ ,'ERROR: Element not defined! Please increase the size of the halo region (HaloEpsVelo)!') + END IF +END DO ! .NOT.PartisDone +END SUBROUTINE Photon2DSymTracking + +SUBROUTINE PhotonComputeBiLinearIntersection(isHit,SideID, Dist,PointSelect,OldPointSelect,ElemCheck_Opt) +!=================================================================================================================================== +! Compute the Intersection with planar surface, improved version by +! Haselbacher, A.; Najjar, F. M. & Ferry, J. P., An efficient and robust particle-localization algorithm for unstructured grids +! Journal of Computational Physics, Elsevier BV, 2007, 225, 2198-2213 +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Globals_Vars ,ONLY: EpsMach +USE MOD_Utils ,ONLY: QuadraticSolver +USE MOD_Mesh_Tools ,ONLY: GetCNSideID, GetCNElemID +USE MOD_Particle_Mesh_Vars ,ONLY: SideInfo_Shared +USE MOD_Particle_Surfaces_Vars ,ONLY: BaseVectors0,BaseVectors1,BaseVectors2,BaseVectors3,SideNormVec,epsilonTol!,BaseVectorsScale +USE MOD_Particle_Surfaces ,ONLY: CalcNormAndTangBilinear +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +#ifdef CODE_ANALYZE +USE MOD_Particle_Surfaces_Vars ,ONLY: BezierControlPoints3D +USE MOD_Particle_Tracking_Vars ,ONLY: MPIRankOut +USE MOD_Mesh_Vars ,ONLY: NGeo +#endif /*CODE_ANALYZE*/ +#if USE_MPI +!USE MOD_Mesh_Vars ,ONLY: BC +#endif /*USE_MPI*/ +USE MOD_Particle_Intersection ,ONLY: ComputeXi,ComputeSurfaceDistance2 +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER,INTENT(IN) :: SideID +LOGICAL,INTENT(IN),OPTIONAL :: ElemCheck_Opt +REAL, INTENT(OUT) :: Dist +LOGICAL,INTENT(OUT) :: PointSelect(2) +LOGICAL,INTENT(IN) :: OldPointSelect(2) +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +LOGICAL,INTENT(OUT) :: isHit +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL,DIMENSION(4) :: a1,a2 +REAL,DIMENSION(1:3,1:4) :: BiLinearCoeff,NormalCoeff +REAL :: A,B,C,alpha, xitild, etatild +REAL :: xi(2),eta(2),t(2),scaleFac +INTEGER :: CNSideID,InterType,nRoot +LOGICAL :: ElemCheck +!=================================================================================================================================== + +! set alpha to minus one // no intersection +alpha = -1.0 +xitild = -2.0 +etatild = -2.0 +Dist = 0.0 +isHit = .FALSE. +PointSelect = .FALSE. +CNSideID = GetCNSideID(SideID) +! compute initial vectors +BiLinearCoeff(:,1) = 0.25*BaseVectors3(:,SideID) +BiLinearCoeff(:,2) = 0.25*BaseVectors1(:,SideID) +BiLinearCoeff(:,3) = 0.25*BaseVectors2(:,SideID) +BiLinearCoeff(:,4) = 0.25*BaseVectors0(:,SideID) + +#ifdef CODE_ANALYZE + IF(MPIRANKOUT.EQ.MyRank)THEN + WRITE(UNIT_stdout,'(110("-"))') + WRITE(UNIT_stdout,'(A)') ' | Output of bilinear intersection equation constants: ' + WRITE(UNIT_stdout,'(A,3(1X,G0))') ' | SideNormVec : ',SideNormVec(1:3,CNSideID) + WRITE(UNIT_stdout,'(A,4(1X,G0))') ' | BilinearCoeff: ',BilinearCoeff(1,1:4) + WRITE(UNIT_stdout,'(A,4(1X,G0))') ' | BilinearCoeff: ',BilinearCoeff(2,1:4) + WRITE(UNIT_stdout,'(A,4(1X,G0))') ' | BilinearCoeff: ',BilinearCoeff(3,1:4) + WRITE(UNIT_stdout,'(A,3(1X,G0))') ' | Beziercontrolpoint1: ',BezierControlPoints3D(:,0,0,SideID) + WRITE(UNIT_stdout,'(A,3(1X,G0))') ' | Beziercontrolpoint2: ',BezierControlPoints3D(:,NGeo,0,SideID) + WRITE(UNIT_stdout,'(A,3(1X,G0))') ' | Beziercontrolpoint3: ',BezierControlPoints3D(:,0,NGeo,SideID) + WRITE(UNIT_stdout,'(A,3(1X,G0))') ' | Beziercontrolpoint4: ',BezierControlPoints3D(:,NGeo,NGeo,SideID) + END IF +#endif /*CODE_ANALYZE*/ + +! Check if the site can be encountered. Both vectors are already normalized +scaleFac = DOT_PRODUCT(PhotonProps%PhotonDirection,SideNormVec(1:3,CNSideID)) +IF (ABS(scaleFac).LT.epsilontol) RETURN + +! Haselbacher et al. define d = d - r_p +BiLinearCoeff(:,4) = BiLinearCoeff(:,4) - PhotonProps%PhotonPos(1:3) + +! Calculate component normal to ray +NormalCoeff(:,1) = BiLinearCoeff(:,1) - SUM(BiLinearCoeff(:,1)*PhotonProps%PhotonDirection(:))*PhotonProps%PhotonDirection +NormalCoeff(:,2) = BiLinearCoeff(:,2) - SUM(BiLinearCoeff(:,2)*PhotonProps%PhotonDirection(:))*PhotonProps%PhotonDirection +NormalCoeff(:,3) = BiLinearCoeff(:,3) - SUM(BiLinearCoeff(:,3)*PhotonProps%PhotonDirection(:))*PhotonProps%PhotonDirection +NormalCoeff(:,4) = BiLinearCoeff(:,4) - SUM(BiLinearCoeff(:,4)*PhotonProps%PhotonDirection(:))*PhotonProps%PhotonDirection + +! A1 is X_xz = X_z - X_x +A1(:) = NormalCoeff(3,:) - NormalCoeff(1,:) +! A2 is X_yz = X_z - X_y +A2(:) = NormalCoeff(3,:) - NormalCoeff(2,:) + +! Bring into quadratic form +A = a1(1)*a2(3) - a2(1)*a1(3) +B = a1(1)*a2(4) - a2(1)*a1(4) + a1(2)*a2(3) - a2(2)*a1(3) +C = a1(2)*a2(4) - a2(2)*a1(4) + +! Scale with ^2 and cell-scale (~area) for getting coefficients at least approx. in the order of 1 +!scaleFac = scaleFac**2 * BaseVectorsScale(SideID) !<...>^2 * cell-scale +!scaleFac = 1./scaleFac +!A = A * scaleFac +!B = B * scaleFac +!C = C * scaleFac + +CALL QuadraticSolver(A,B,C,nRoot,Eta(1),Eta(2)) + +#ifdef CODE_ANALYZE + IF(MPIRANKOUT.EQ.MyRank)THEN + WRITE(UNIT_stdout,'(A)') ' | Output after QuadraticSolver: ' + WRITE(UNIT_stdout,'(A,I0,A,2(1X,G0))') ' | number of root: ',nRoot,' | Eta: ',Eta(1:2) + END IF +#endif /*CODE_ANALYZE*/ + +! nRoot equals the number of possible intersections with the bilinear surface. However, only values between [-1,1] are valid +SELECT CASE(nRoot) + ! No intersection + CASE(0) ! nRoot = 0 + RETURN + + ! One possible intersection + CASE(1) ! nRoot = 1 +#ifdef CODE_ANALYZE + IF(MPIRANKOUT.EQ.MyRank)THEN + WRITE(UNIT_stdout,'(A)') ' | nRoot = 1 ' + END IF +#endif /*CODE_ANALYZE*/ + ! Check if eta is valid + IF (ABS(eta(1)).LE.1.0) THEN + ! check for Xi only, if eta is possible + xi(1) = ComputeXi(eta(1),A1=A1,A2=A2) + + IF (Xi(1).EQ.HUGE(1.)) THEN + RETURN + IPWRITE(UNIT_stdOut,'(I0,A,I0)') ' Both denominators zero when calculating Xi in bilinear intersection' + IPWRITE(UNIT_stdOut,'(I0,A,I0)') ' global SideID: ', SideID + IPWRITE(UNIT_stdOut,'(I0,A,I0)') ' global ElemID: ', SideInfo_Shared(SIDE_ELEMID,SideID) + IPWRITE(UNIT_stdOut,'(I0,A,3(1X,ES25.17E3))') ' LastPhotonPos: ', PhotonProps%PhotonPos(1:3) + IPWRITE(UNIT_stdOut,'(I0,A,3(1X,ES25.17E3))') ' PhotonDirection: ', PhotonProps%PhotonDirection(1:3) + CALL ABORT(__STAMP__,'Invalid intersection with bilinear side!',SideID) + END IF + + IF( ABS(xi(1)).LE.1.0) THEN + ! compute alpha only with valid xi and eta + t(1) = ComputeSurfaceDistance2(BiLinearCoeff,xi(1),eta(1),PhotonProps%PhotonDirection) + IF ((t(1).GT.ABS(EpsMach)).AND.(.NOT.OldPointSelect(1))) THEN + alpha = t(1) + xitild = xi(1) + etatild = eta(1) + isHit = .TRUE. + Dist = t(1) + PointSelect(1) = .TRUE. +#ifdef CODE_ANALYZE + IF(MPIRANKOUT.EQ.MyRank)THEN + WRITE(UNIT_stdout,'(A,G0,A,G0)') ' | t(1): ',t(1),' | epsilonTolerance: ',epsilontol + END IF +#endif /*CODE_ANALYZE*/ + ! This is the only possible intersection, so we are done + RETURN + ELSE ! t is not in range + RETURN + END IF + ELSE ! xi not in range + RETURN + END IF ! ABS(xi(1)).LE.1.0 + ELSE ! eta not in range + RETURN + END IF ! ABS(eta(1)).LE.1.0 + + CASE(2) ! nRoot = 2 +#ifdef CODE_ANALYZE + IF(MPIRANKOUT.EQ.MyRank)THEN + WRITE(UNIT_stdout,'(A)') ' | nRoot = 2 ' + END IF +#endif /*CODE_ANALYZE*/ + InterType = 0 + t(:) =-1. + + ! Check if eta(1)) is valid + IF (ABS(eta(1)).LE.1.0) THEN + ! check for Xi only, if eta is possible + xi(1) = ComputeXi(eta(1),A1=A1,A2=A2) + + IF (Xi(1).EQ.HUGE(1.)) THEN + return +! IPWRITE(UNIT_stdOut,'(I0,A,I0)') ' Both denominators zero when calculating Xi in bilinear intersection' +! IPWRITE(UNIT_stdOut,'(I0,A,I0)') ' global SideID: ', SideID +! IPWRITE(UNIT_stdOut,'(I0,A,I0)') ' global ElemID: ', SideInfo_Shared(SIDE_ELEMID,SideID) +! IPWRITE(UNIT_stdOut,'(I0,A,3(1X,ES25.17E3))') ' LastPhotonPos: ', PhotonProps%PhotonPos(1:3) +! IPWRITE(UNIT_stdOut,'(I0,A,3(1X,ES25.17E3))') ' PhotonDirection: ', PhotonProps%PhotonDirection(1:3) +! CALL ABORT(__STAMP__,'Invalid intersection with bilinear side!',SideID) + END IF + + IF( ABS(xi(1)).LE.1.0) THEN + ! compute alpha only with valid xi and eta + t(1) = ComputeSurfaceDistance2(BiLinearCoeff,xi(1),eta(1),PhotonProps%PhotonDirection) + +#ifdef CODE_ANALYZE + IF(MPIRANKOUT.EQ.MyRank)THEN + WRITE(UNIT_stdout,'(A,G0,A,G0)') ' | xi: ',xi(1),' | t: ',t(1) + END IF +#endif /*CODE_ANALYZE*/ + + IF (t(1).GT.ABS(EpsMach)) THEN + InterType = InterType+1 + isHit = .TRUE. +#ifdef CODE_ANALYZE + IF(MPIRANKOUT.EQ.MyRank)THEN + WRITE(UNIT_stdout,'(A,E15.8,A,E15.8)') ' | t(1): ',t(1),' | epsilonTolerance: ',epsilontol + END IF +#endif /*CODE_ANALYZE*/ + END IF + END IF ! ABS(xi(1)).LE.1.0 + END IF ! ABS(eta(1)).LE.1.0 + + ! Check if eta(2) is valid + IF (ABS(eta(2)).LE.1.0) THEN + ! check for Xi only, if eta is possible + xi(2) = ComputeXi(eta(2),A1=A1,A2=A2) + + IF (Xi(2).EQ.HUGE(1.)) THEN + return +! IPWRITE(UNIT_stdOut,'(I0,A,I0)') ' Both denominators zero when calculating Xi in bilinear intersection' +! IPWRITE(UNIT_stdOut,'(I0,A,I0)') ' global SideID: ', SideID +! IPWRITE(UNIT_stdOut,'(I0,A,I0)') ' global ElemID: ', SideInfo_Shared(SIDE_ELEMID,SideID) +! IPWRITE(UNIT_stdOut,'(I0,A,3(1X,ES25.17E3))') ' LastPhotonPos: ', PhotonProps%PhotonPos(1:3) +! IPWRITE(UNIT_stdOut,'(I0,A,3(1X,ES25.17E3))') ' PhotonDirection: ', PhotonProps%PhotonDirection(1:3) +! CALL ABORT(__STAMP__,'Invalid intersection with bilinear side!',SideID) + END IF + + IF( ABS(xi(2)).LE.1.0) THEN + ! compute alpha only with valid xi and eta + t(2) = ComputeSurfaceDistance2(BiLinearCoeff,xi(2),eta(2),PhotonProps%PhotonDirection) + +#ifdef CODE_ANALYZE + IF(MPIRANKOUT.EQ.MyRank)THEN + WRITE(UNIT_stdout,'(A,G0,A,G0)') ' | xi: ',xi(2),' | t: ',t(2) + END IF +#endif /*CODE_ANALYZE*/ + + IF (t(2).GT.ABS(EpsMach)) THEN + InterType = InterType+2 + isHit = .TRUE. +#ifdef CODE_ANALYZE + IF(MPIRANKOUT.EQ.MyRank)THEN + WRITE(UNIT_stdout,'(A,E15.8,A,E15.8)') ' | t(2): ',t(2),' | epsilonTolerance: ',epsilontol + END IF +#endif /*CODE_ANALYZE*/ + END IF + END IF ! ABS(xi(2)).LE.1.0 + END IF ! ABS(eta(2)).LE.1.0 + + SELECT CASE(InterType) + ! No intersection found, return + CASE(0) + RETURN + + ! First intersection is only hit + CASE(1) + IF (.NOT.OldPointSelect(1)) THEN + alpha =t (1) + xitild =xi (1) + etatild=eta(1) + Dist = t(1) + PointSelect(1)=.TRUE. + ELSE + isHit = .FALSE. + RETURN + END IF + ! Second intersection is only hit + CASE(2) + IF (.NOT.OldPointSelect(2)) THEN + alpha =t (2) + xitild =xi (2) + etatild=eta(2) + Dist = t(2) + PointSelect(2)=.TRUE. + ELSE + isHit = .FALSE. + RETURN + END IF + + ! Two intersections found, decide on the correct one + CASE(3) + ! If side is a BC side, take only the intersection encountered first + IF (SideInfo_Shared(SIDE_BCID,SideID).GT.0) THEN + ! Check if the element is supposed to be checked + ElemCheck = .FALSE. + IF(PRESENT(ElemCheck_Opt))THEN + ElemCheck = ElemCheck_Opt + END IF + + IF(ElemCheck)THEN + alpha =-1 + xitild =-2 + etatild=-2 + ELSE + ! Apparently we don't care about the direction of the PartTrajectory + IF((ABS(t(1)).LT.ABS(t(2))).AND.(.NOT.OldPointSelect(1)))THEN + alpha =t (1) + xitild =xi (1) + etatild=eta(1) + Dist = t(1) + PointSelect(1)=.TRUE. + ELSE IF (.NOT.OldPointSelect(2)) THEN + alpha =t (2) + xitild =xi (2) + etatild=eta(2) + Dist = t(2) + PointSelect(2)=.TRUE. + ELSE + isHit = .FALSE. + END IF + END IF + ! Inner side with double intersection, particle leaves and enters element + ELSE + alpha =-1 + xitild = 0. + etatild= 0. + isHit = .FALSE. + END IF + END SELECT ! InterType +END SELECT ! nRoot + +END SUBROUTINE PhotonComputeBiLinearIntersection + +END MODULE MOD_Photon_Tracking diff --git a/src/radiation/radiative_transfer/tracking/radtrans_tracking_output.f90 b/src/radiation/radiative_transfer/tracking/radtrans_tracking_output.f90 new file mode 100644 index 000000000..440f2f3c7 --- /dev/null +++ b/src/radiation/radiative_transfer/tracking/radtrans_tracking_output.f90 @@ -0,0 +1,774 @@ +!================================================================================================================================== +! Copyright (c) 2018 - 2019 Marcel Pfeiffer +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_Photon_TrackingOutput +!=================================================================================================================================== +! Module for the main radiation transport routines +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE + +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! Private Part --------------------------------------------------------------------------------------------------------------------- +! Public Part ---------------------------------------------------------------------------------------------------------------------- +PUBLIC :: WritePhotonSurfSampleToHDF5,WritePhotonVolSampleToHDF5 +!=================================================================================================================================== + +CONTAINS + +SUBROUTINE WritePhotonVolSampleToHDF5() +!=================================================================================================================================== +! Writes Radiation values to HDF5 +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_PreProc +USE MOD_Mesh_Vars ,ONLY: nElems,MeshFile,offSetElem,sJ +USE MOD_RayTracing_Vars ,ONLY: Ray,nVarRay,U_N_Ray,U_N_Ray_loc,N_DG_Ray,PREF_VDM_Ray,N_DG_Ray_loc,N_Inter_Ray +USE MOD_RayTracing_Vars ,ONLY: RayElemPassedEnergyLoc1st,RayElemPassedEnergyLoc2nd +USE MOD_RayTracing_Vars ,ONLY: RaySecondaryVectorX,RaySecondaryVectorY,RaySecondaryVectorZ,ElemVolume,RayElemEmission +USE MOD_HDF5_output ,ONLY: GatheredWriteArray +#if USE_MPI +USE MOD_RayTracing_Vars ,ONLY: RayElemPassedEnergy_Shared,RayElemOffset,RayElemPassedEnergyHO_Shared +#else +USE MOD_RayTracing_Vars ,ONLY: RayElemPassedEnergy +#endif /*USE_MPI*/ +USE MOD_io_HDF5 +USE MOD_HDF5_output ,ONLY: GenerateFileSkeleton +USE MOD_HDF5_Output_ElemData ,ONLY: WriteAdditionalElemData +USE MOD_Mesh_Vars ,ONLY: offsetElem,nGlobalElems +USE MOD_ChangeBasis ,ONLY: ChangeBasis3D +USE MOD_Interpolation_Vars ,ONLY: NodeType +USE MOD_Interpolation ,ONLY: GetVandermonde +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +USE MOD_Particle_Mesh_Vars ,ONLY: ElemVolume_Shared +USE MOD_Photon_TrackingVars ,ONLY: RadiationVolState +USE MOD_HDF5_Output_State ,ONLY: WriteElemDataToSeparateContainer +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +INTEGER :: iElem,iGlobalElem,iCNElem,Nloc,k,l,m +CHARACTER(LEN=255), ALLOCATABLE :: StrVarNames(:) +REAL :: UNMax(nVarRay,0:Ray%NMax,0:Ray%NMax,0:Ray%NMax,PP_nElems) +#if USE_MPI +INTEGER :: NlocOffset +#endif /*USE_MPI*/ +REAL :: J_N(1,0:PP_N,0:PP_N,0:PP_N) +REAL :: J_Nmax(1:1,0:Ray%NMax,0:Ray%NMax,0:Ray%NMax) +REAL :: J_Nloc(1:1,0:Ray%NMax,0:Ray%NMax,0:Ray%NMax) +REAL :: IntegrationWeight +REAL :: Vdm_GaussN_NMax(0:PP_N,0:Ray%NMax) !< for interpolation to Analyze points (from NodeType nodes to Gauss-Lobatto nodes) +REAL, ALLOCATABLE :: Vdm_GaussN_Nloc(:,:) !< for interpolation to Analyze points (from NodeType nodes to Gauss-Lobatto nodes) +REAL, PARAMETER :: tolerance=1e-2 +!=================================================================================================================================== +SWRITE(UNIT_stdOut,'(a)',ADVANCE='NO') ' WRITE Radiation TO HDF5 FILE...' + +ALLOCATE(RayElemPassedEnergyLoc1st(1:nElems)) +ALLOCATE(RayElemPassedEnergyLoc2nd(1:nElems)) +ALLOCATE(ElemVolume(1:nElems)) +RayElemPassedEnergyLoc1st=-1.0 +RayElemPassedEnergyLoc2nd=-1.0 +ElemVolume=-1.0 +CALL AddToElemData(ElementOut,'RayElemPassedEnergy1st',RealArray=RayElemPassedEnergyLoc1st) +CALL AddToElemData(ElementOut,'RayElemPassedEnergy2nd',RealArray=RayElemPassedEnergyLoc2nd) +CALL AddToElemData(ElementOut,'RaySecondaryVectorX' ,RealArray=RaySecondaryVectorX) +CALL AddToElemData(ElementOut,'RaySecondaryVectorY' ,RealArray=RaySecondaryVectorY) +CALL AddToElemData(ElementOut,'RaySecondaryVectorZ' ,RealArray=RaySecondaryVectorZ) +CALL AddToElemData(ElementOut,'ElemVolume' ,RealArray=ElemVolume) +CALL AddToElemData(ElementOut,'Nloc',IntArray=N_DG_Ray_loc) + +! Copy data from shared array +DO iElem = 1, nElems + N_DG_Ray_loc(iElem) = N_DG_Ray(iElem + offsetElem) +END DO ! iElem = 1, nElems + +! Sanity check +IF(ANY(N_DG_Ray_loc.LE.0)) CALL abort(__STAMP__,'N_DG_Ray_loc cannot contain zeros!') + +ALLOCATE(StrVarNames(1:nVarRay)) +StrVarNames(1)='RayElemPassedEnergy1st' +StrVarNames(2)='RayElemPassedEnergy2nd' +StrVarNames(3)='ElemVolume' +StrVarNames(4)='PhotonEnergyDensity1st' +StrVarNames(5)='PhotonEnergyDensity2nd' + +#if USE_MPI +CALL ExchangeRayVolInfo() +#endif /*USE_MPI*/ + +! p-refinement: Interpolate lower degree to higher degree (other way around would require model=T) +CALL GetVandermonde(PP_N, NodeType, Ray%NMax, Ray%NodeType, Vdm_GaussN_NMax, modal=.FALSE.) + +#if USE_MPI +ASSOCIATE( RayElemPassedEnergy => RayElemPassedEnergy_Shared ) +#endif /*USE_MPI*/ + DO iElem=1,PP_nElems + iGlobalElem = iElem+offSetElem + iCNElem = GetCNElemID(iGlobalElem) + + ! 1. Elem-constant data + ! Primary energy + RayElemPassedEnergyLoc1st(iElem) = RayElemPassedEnergy(1,iGlobalElem) !/ ElemVolume_Shared(iCNElem) + ! Secondary energy + RayElemPassedEnergyLoc2nd(iElem) = RayElemPassedEnergy(2,iGlobalElem) !/ ElemVolume_Shared(iCNElem) + ! Activate volume emission + IF((RayElemPassedEnergyLoc1st(iElem).GT.0.0)) RayElemEmission(1,iElem) = .TRUE. + IF((RayElemPassedEnergyLoc2nd(iElem).GT.0.0)) RayElemEmission(2,iElem) = .TRUE. + ! Check if secondary energy is greater than zero + IF(RayElemPassedEnergyLoc2nd(iElem).GT.0.0)THEN + IF(RayElemPassedEnergy(6,iGlobalElem).LE.0.0) CALL abort(__STAMP__,'Secondary ray counter is zero but energy is not!') + ! x-, y- and z-direction of secondary energy + RaySecondaryVectorX(iElem) = RayElemPassedEnergy(3,iGlobalElem) / RayElemPassedEnergy(6,iGlobalElem) + RaySecondaryVectorY(iElem) = RayElemPassedEnergy(4,iGlobalElem) / RayElemPassedEnergy(6,iGlobalElem) + RaySecondaryVectorZ(iElem) = RayElemPassedEnergy(5,iGlobalElem) / RayElemPassedEnergy(6,iGlobalElem) + ELSE + RaySecondaryVectorX(iElem) = 0. + RaySecondaryVectorY(iElem) = 0. + RaySecondaryVectorZ(iElem) = 0. + END IF ! RayElemPassedEnergyLoc2nd(iElem).GT.0 + + ! Store element volume for later calculation of photon energy density + ElemVolume(iElem) = ElemVolume_Shared(iCNElem) + + ! 2. Variable polynomial degree data + Nloc = N_DG_Ray_loc(iElem) + !U_N_Ray(iElem)%U(1:1,:,:,:) = RayElemPassedEnergy(1,iGlobalElem) + !U_N_Ray(iElem)%U(2:2,:,:,:) = RayElemPassedEnergy(2,iGlobalElem) +#if USE_MPI + IF(nProcessors.GT.1)THEN + ! Get data from shared array + NlocOffset = (Nloc+1)**3 + ASSOCIATE( i => RayElemOffset(iGlobalElem)) + U_N_Ray(iGlobalElem)%U(1,:,:,:) = RESHAPE(RayElemPassedEnergyHO_Shared(1, i+1:i+NlocOffset), (/Nloc+1, Nloc+1, Nloc+1/)) + U_N_Ray(iGlobalElem)%U(2,:,:,:) = RESHAPE(RayElemPassedEnergyHO_Shared(2, i+1:i+NlocOffset), (/Nloc+1, Nloc+1, Nloc+1/)) + END ASSOCIATE + END IF ! nProcessors.GT.1 +#endif /*USE_MPI*/ + + ! Get the element volumes on Nloc + ! Apply integration weights and the Jacobian + ! Interpolate the Jacobian to the analyze grid: be careful we interpolate the inverse of the inverse of the Jacobian ;-) + J_N(1,0:PP_N,0:PP_N,0:PP_N)=1./sJ(:,:,:,iElem) + ! p-refinement: Interpolate lower degree to higher degree (other way around would require model=T) + J_Nloc = 0. + IF(PP_N.EQ.Nloc)THEN + J_Nloc(1,0:PP_N,0:PP_N,0:PP_N) = J_N(1,0:PP_N,0:PP_N,0:PP_N) + ELSE + ALLOCATE(Vdm_GaussN_Nloc(0:PP_N,0:Nloc)) + IF(Nloc.LT.PP_N)THEN + CALL GetVandermonde(PP_N, NodeType, Nloc, Ray%NodeType, Vdm_GaussN_Nloc, modal=.TRUE.) + ELSE + CALL GetVandermonde(PP_N, NodeType, Nloc, Ray%NodeType, Vdm_GaussN_Nloc, modal=.FALSE.) + END IF ! Nloc.LT.PP_N + CALL ChangeBasis3D(1,PP_N,Nloc,Vdm_GaussN_Nloc,J_N(1:1,0:PP_N,0:PP_N,0:PP_N),J_Nloc(1:1,0:Nloc,0:Nloc,0:Nloc)) + END IF ! PP_N.EQ.Nloc + + ! Calculate the sub-volumes + DO m=0,Nloc + DO l=0,Nloc + DO k=0,Nloc + IntegrationWeight = N_Inter_Ray(Nloc)%wGP(k)*& + N_Inter_Ray(Nloc)%wGP(l)*& + N_Inter_Ray(Nloc)%wGP(m)*J_Nloc(1,k,l,m) + !UNMax(1:2,k,l,m,iElem) = UNMax(1:2,k,l,m,iElem) / IntegrationWeight + U_N_Ray(iGlobalElem)%U(3,k,l,m) = IntegrationWeight + END DO ! k + END DO ! l + END DO ! m + IF(PP_N.NE.Nloc) DEALLOCATE(Vdm_GaussN_Nloc) + + ! Sanity checks: Low order + ! 1.) compare sum of sub-volumes with cell-const value and abort + ! 2.) compare sum of sub-cell energies with cell-const value and abort (1st and 2nd energies) + ! 1st energy + IF(RayElemPassedEnergyLoc1st(iElem).GT.0.0)THEN + IF(.NOT.ALMOSTEQUALRELATIVE(RayElemPassedEnergyLoc1st(iElem), SUM(U_N_Ray(iGlobalElem)%U(1,:,:,:)), tolerance))THEN + IPWRITE(UNIT_StdOut,*) "iElem,iGlobalElem = ", iElem,iGlobalElem + IPWRITE(UNIT_StdOut,*) "RayElemPassedEnergyLoc1st(iElem) = ", RayElemPassedEnergyLoc1st(iElem) + IPWRITE(UNIT_StdOut,*) "SUM(U_N_Ray(iGlobalElem)%U(1,:,:,:)) = ", SUM(U_N_Ray(iGlobalElem)%U(1,:,:,:)) + IPWRITE(UNIT_StdOut,*) "ratio =", SUM(U_N_Ray(iGlobalElem)%U(1,:,:,:))/RayElemPassedEnergyLoc1st(iElem) + CALL abort(__STAMP__,'Before: RayElemPassedEnergyLoc1st does not match U_N_Ray%U(1) for tolerance = ',RealInfoOpt=tolerance) + END IF + END IF + ! 2nd energy + IF(RayElemPassedEnergyLoc2nd(iElem).GT.0.0)THEN + IF(.NOT.ALMOSTEQUALRELATIVE(RayElemPassedEnergyLoc2nd(iElem), SUM(U_N_Ray(iGlobalElem)%U(2,:,:,:)), tolerance))THEN + IPWRITE(UNIT_StdOut,*) "iElem,iGlobalElem = ", iElem,iGlobalElem + IPWRITE(UNIT_StdOut,*) "RayElemPassedEnergyLoc2nd(iElem) = ", RayElemPassedEnergyLoc2nd(iElem) + IPWRITE(UNIT_StdOut,*) "SUM(U_N_Ray(iGlobalElem)%U(2,:,:,:)) = ", SUM(U_N_Ray(iGlobalElem)%U(2,:,:,:)) + IPWRITE(UNIT_StdOut,*) "ratio =", SUM(U_N_Ray(iGlobalElem)%U(2,:,:,:))/RayElemPassedEnergyLoc2nd(iElem) + CALL abort(__STAMP__,'Before: RayElemPassedEnergyLoc1st does not match U_N_Ray%U(2) for tolerance = ',RealInfoOpt=tolerance) + END IF + END IF + ! volume + IF(ElemVolume(iElem).GT.0.0)THEN + IF(.NOT.ALMOSTEQUALRELATIVE(ElemVolume(iElem), SUM(U_N_Ray(iGlobalElem)%U(3,:,:,:)), tolerance))THEN + IPWRITE(UNIT_StdOut,*) "iElem,iGlobalElem = ", iElem,iGlobalElem + IPWRITE(UNIT_StdOut,*) "ElemVolume(iElem) = ", ElemVolume(iElem) + IPWRITE(UNIT_StdOut,*) "SUM(U_N_Ray(iGlobalElem)%U(3,:,:,:)) = ", SUM(U_N_Ray(iGlobalElem)%U(3,:,:,:)) + IPWRITE(UNIT_StdOut,*) "ratio =", SUM(U_N_Ray(iGlobalElem)%U(3,:,:,:))/ElemVolume(iElem) + CALL abort(__STAMP__,'Before: ElemVolume(iElem) does not match U_N_Ray%U(3) for tolerance = ',RealInfoOpt=tolerance) + END IF + END IF + + ! Calculate the photon energy density on Nloc + U_N_Ray(iGlobalElem)%U(4,:,:,:) = U_N_Ray(iGlobalElem)%U(1,:,:,:)/U_N_Ray(iGlobalElem)%U(3,:,:,:) + U_N_Ray(iGlobalElem)%U(5,:,:,:) = U_N_Ray(iGlobalElem)%U(2,:,:,:)/U_N_Ray(iGlobalElem)%U(3,:,:,:) + + ! Map from Nloc to NMax for output to .h5 on the highest polynomial degree NMax + ! The higher order element volume UNMax(3,:,:,:,:) is over-written later on + IF(Nloc.EQ.Ray%Nmax)THEN + UNMax(:,:,:,:,iElem) = U_N_Ray(iGlobalElem)%U(:,:,:,:) + ELSE + CALL ChangeBasis3D(nVarRay, Nloc, Ray%NMax, PREF_VDM_Ray(Nloc,Ray%NMax)%Vdm, U_N_Ray(iGlobalElem)%U(:,:,:,:), UNMax(:,:,:,:,iElem)) + END IF ! Nloc.Eq.Nmax + + ! Copy data from global array (later used for emission) + U_N_Ray_loc(iElem)%U(:,:,:,:) = U_N_Ray(iGlobalElem)%U(:,:,:,:) + + ! Apply integration weights and the Jacobian + ! Interpolate the Jacobian to the analyze grid: be careful we interpolate the inverse of the inverse of the Jacobian ;-) + J_N(1,0:PP_N,0:PP_N,0:PP_N)=1./sJ(:,:,:,iElem) + CALL ChangeBasis3D(1,PP_N,Ray%NMax,Vdm_GaussN_NMax,J_N(1:1,0:PP_N,0:PP_N,0:PP_N),J_Nmax(1:1,:,:,:)) + DO m=0,Ray%NMax + DO l=0,Ray%NMax + DO k=0,Ray%NMax + IntegrationWeight = N_Inter_Ray(Ray%NMax)%wGP(k)*& + N_Inter_Ray(Ray%NMax)%wGP(l)*& + N_Inter_Ray(Ray%NMax)%wGP(m)*J_Nmax(1,k,l,m) + !UNMax(1:2,k,l,m,iElem) = UNMax(1:2,k,l,m,iElem) / IntegrationWeight + UNMax(3,k,l,m,iElem) = IntegrationWeight + END DO ! k + END DO ! l + END DO ! m + + ! Sanity checks: High order + ! 1.) compare sum of sub-volumes with cell-const value and abort + ! 2.) compare sum of sub-cell energies with cell-const value and abort (1st and 2nd energies) + ! 1st energy + IF(RayElemPassedEnergyLoc1st(iElem).GT.0.0)THEN + IF(.NOT.ALMOSTEQUALRELATIVE(RayElemPassedEnergyLoc1st(iElem), SUM(UNMax(1,:,:,:,iElem)), tolerance))THEN + IPWRITE(UNIT_StdOut,*) "iElem,iGlobalElem = ", iElem,iGlobalElem + IPWRITE(UNIT_StdOut,*) "RayElemPassedEnergyLoc1st(iElem) = ", RayElemPassedEnergyLoc1st(iElem) + IPWRITE(UNIT_StdOut,*) "SUM(UNMax(1,:,:,:,iElem)) = ", SUM(UNMax(1,:,:,:,iElem)) + IPWRITE(UNIT_StdOut,*) "ratio =", SUM(UNMax(1,:,:,:,iElem))/RayElemPassedEnergyLoc1st(iElem) + CALL abort(__STAMP__,'After: RayElemPassedEnergyLoc1st does not match UNMax(1) for tolerance = ',RealInfoOpt=tolerance) + END IF + END IF + ! 2nd energy + IF(RayElemPassedEnergyLoc2nd(iElem).GT.0.0)THEN + IF(.NOT.ALMOSTEQUALRELATIVE(RayElemPassedEnergyLoc2nd(iElem), SUM(UNMax(2,:,:,:,iElem)), tolerance))THEN + IPWRITE(UNIT_StdOut,*) "iElem,iGlobalElem = ", iElem,iGlobalElem + IPWRITE(UNIT_StdOut,*) "RayElemPassedEnergyLoc2nd(iElem) = ", RayElemPassedEnergyLoc2nd(iElem) + IPWRITE(UNIT_StdOut,*) "SUM(UNMax(2,:,:,:,iElem)) = ", SUM(UNMax(2,:,:,:,iElem)) + IPWRITE(UNIT_StdOut,*) "ratio =", SUM(UNMax(1,:,:,:,iElem))/RayElemPassedEnergyLoc2nd(iElem) + CALL abort(__STAMP__,'After: RayElemPassedEnergyLoc1st does not match UNMax(2) for tolerance = ',RealInfoOpt=tolerance) + END IF + END IF + ! volume + IF(ElemVolume(iElem).GT.0.0)THEN + IF(.NOT.ALMOSTEQUALRELATIVE(ElemVolume(iElem), SUM(UNMax(3,:,:,:,iElem)), tolerance))THEN + IPWRITE(UNIT_StdOut,*) "iElem,iGlobalElem = ", iElem,iGlobalElem + IPWRITE(UNIT_StdOut,*) "ElemVolume(iElem) = ", ElemVolume(iElem) + IPWRITE(UNIT_StdOut,*) "SUM(UNMax(3,:,:,:,iElem)) = ", SUM(UNMax(3,:,:,:,iElem)) + IPWRITE(UNIT_StdOut,*) "ratio =", SUM(UNMax(3,:,:,:,iElem))/ElemVolume(iElem) + CALL abort(__STAMP__,'After: ElemVolume(iElem) does not match UNMax(3) for tolerance = ',RealInfoOpt=tolerance) + END IF + END IF + + END DO ! iElem=1,PP_nElems + + ! Generate skeleton for the file with all relevant data on a single proc (MPIRoot) + ! Write file after last abort to prevent a corrupt output file (which might be used when restarting the simulation) + IF(MPIRoot) CALL GenerateFileSkeleton('RadiationVolState',nVarRay,StrVarNames,TRIM(MeshFile),0.,FileNameIn=RadiationVolState,NIn=Ray%NMax,NodeType_in=Ray%NodeType) +#if USE_MPI + CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) +#endif + + ! Sanity check + IF(ANY(ISNAN(UNMax))) CALL abort(__STAMP__,'Found one or more NaN in the array UNMax!') + + ! Associate construct for integer KIND=8 possibility + ASSOCIATE (& + nVarRay => INT(nVarRay,IK) ,& + NMax => INT(Ray%NMax,IK) ,& + nGlobalElems => INT(nGlobalElems,IK) ,& + PP_nElems => INT(PP_nElems,IK) ,& + offsetElem => INT(offsetElem,IK) ) + CALL GatheredWriteArray(RadiationVolState,create=.FALSE.,& + DataSetName='DG_Solution', rank=5,& + nValGlobal=(/nVarRay , NMax+1_IK , NMax+1_IK , NMax+1_IK , nGlobalElems/) , & + nVal= (/nVarRay , NMax+1_IK , NMax+1_IK , NMax+1_IK , PP_nElems/) , & + offset= (/0_IK , 0_IK , 0_IK , 0_IK , offsetElem/) , & + collective=.TRUE.,RealArray=UNMax) + END ASSOCIATE +#if USE_MPI +END ASSOCIATE +#endif /*USE_MPI*/ + +! Write all 'ElemData' arrays to a single container in the state.h5 file +CALL WriteAdditionalElemData(RadiationVolState,ElementOut) + +! Write Nloc and the reflected vector to separate containers for element- and process-wise read-in during restart or loadbalance +CALL WriteElemDataToSeparateContainer(RadiationVolState,ElementOut,'Nloc') +CALL WriteElemDataToSeparateContainer(RadiationVolState,ElementOut,'RaySecondaryVectorX') +CALL WriteElemDataToSeparateContainer(RadiationVolState,ElementOut,'RaySecondaryVectorY') +CALL WriteElemDataToSeparateContainer(RadiationVolState,ElementOut,'RaySecondaryVectorZ') + +SWRITE(*,*) 'DONE' +END SUBROUTINE WritePhotonVolSampleToHDF5 + + +SUBROUTINE WritePhotonSurfSampleToHDF5() +!=================================================================================================================================== +!> write the final values of the surface sampling to a HDF5 state file +!> additional performs all the final required computations +!=================================================================================================================================== +! MODULES ! +!----------------------------------------------------------------------------------------------------------------------------------! +USE MOD_Globals +USE MOD_IO_HDF5 +USE MOD_Particle_Boundary_Vars ,ONLY: nComputeNodeSurfOutputSides,nGlobalOutputSides, nSurfBC +USE MOD_Particle_Boundary_Vars ,ONLY: offsetComputeNodeSurfOutputSide, SurfBCName, nComputeNodeSurfSides +USE MOD_Particle_Boundary_Vars ,ONLY: SurfSide2GlobalSide, GlobalSide2SurfSide +USE MOD_HDF5_Output ,ONLY: WriteAttributeToHDF5,WriteArrayToHDF5,WriteHDF5Header +USE MOD_Mesh_Vars ,ONLY: MeshFile +USE MOD_Particle_Mesh_Vars ,ONLY: SideInfo_Shared +USE MOD_MPI_Shared_Vars ,ONLY: mySurfRank +#if USE_MPI +USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_LEADERS_SURF +USE MOD_Particle_Boundary_Vars ,ONLY: nGlobalSurfSides +USE MOD_Photon_TrackingVars ,ONLY: PhotonSurfSideArea_Shared +#else +USE MOD_Photon_TrackingVars ,ONLY: PhotonSurfSideArea +#endif /*USE_MPI*/ +USE MOD_Photon_TrackingVars ,ONLY: PhotonSampWall +USE MOD_Particle_Boundary_Vars ,ONLY: PartBound +USE MOD_Photon_TrackingVars ,ONLY: RadiationSurfState +USE MOD_RayTracing_Vars ,ONLY: Ray +!----------------------------------------------------------------------------------------------------------------------------------! +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------! +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +CHARACTER(LEN=255) :: Statedummy +CHARACTER(LEN=255) :: H5_Name, H5_Name2 +CHARACTER(LEN=255),ALLOCATABLE :: Str2DVarNames(:) +INTEGER :: GlobalSideID, iSurfSide, OutputCounter, SurfSideNb, p, q +INTEGER,PARAMETER :: nVar2D=3 +REAL :: tstart,tend +REAL, ALLOCATABLE :: helpArray(:,:,:,:) +INTEGER, ALLOCATABLE :: helpArray2(:) +!=================================================================================================================================== +#if USE_MPI +CALL ExchangeRadiationSurfData() +! Return if not a sampling leader +IF (MPI_COMM_LEADERS_SURF.EQ.MPI_COMM_NULL) RETURN +CALL MPI_BARRIER(MPI_COMM_LEADERS_SURF,iERROR) + +! Return if no sampling sides +IF (nGlobalSurfSides.EQ.0) RETURN +#endif /*USE_MPI*/ +IF (mySurfRank.EQ.0) THEN + WRITE(UNIT_stdOut,'(a)',ADVANCE='NO')' WRITE Radiation SurfSTATE TO HDF5 FILE...' + tstart=LOCALTIME() +END IF + +! Generate skeleton for the file with all relevant data on a single proc (MPIRoot) +#if USE_MPI +IF (mySurfRank.EQ.0) THEN +#endif /*USE_MPI*/ + CALL OpenDataFile(RadiationSurfState,create=.TRUE.,single=.TRUE.,readOnly=.FALSE.) + Statedummy = 'RadiationSurfState' + ! Write file header + CALL WriteHDF5Header(Statedummy,File_ID) + CALL WriteAttributeToHDF5(File_ID , 'DSMC_nSurfSample' , 1 , IntegerScalar = Ray%nSurfSample ) + CALL WriteAttributeToHDF5(File_ID , 'MeshFile' , 1 , StrScalar = (/TRIM(MeshFile)/) ) + CALL WriteAttributeToHDF5(File_ID , 'BC_Surf' , nSurfBC , StrArray = SurfBCName ) + CALL WriteAttributeToHDF5(File_ID , 'N' , 1 , IntegerScalar = Ray%nSurfSample ) + CALL WriteAttributeToHDF5(File_ID , 'NodeType' , 1 , StrScalar = (/Ray%NodeType/) ) + CALL WriteAttributeToHDF5(File_ID , 'Time' , 1 , RealScalar = 0. ) + + ALLOCATE(Str2DVarNames(1:nVar2D)) + ! fill varnames for total values + Str2DVarNames(1) ='PhotonCount' + Str2DVarNames(2) ='HeatFlux' + Str2DVarNames(3) ='iBC' + + CALL WriteAttributeToHDF5(File_ID,'VarNamesSurface',nVar2D,StrArray=Str2DVarNames) + + CALL CloseDataFile() + DEALLOCATE(Str2DVarNames) +#if USE_MPI +END IF +CALL MPI_BARRIER(MPI_COMM_LEADERS_SURF,iERROR) +CALL OpenDataFile(RadiationSurfState,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_LEADERS_SURF) +#else +CALL OpenDataFile(RadiationSurfState,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.) +#endif /*USE_MPI*/ + + +WRITE(H5_Name,'(A)') 'SurfaceData' +WRITE(H5_Name2,'(A)') 'SurfaceDataGlobalSideIndex' +#if USE_MPI +ASSOCIATE(PhotonSurfSideArea => PhotonSurfSideArea_Shared) +#endif + +ASSOCIATE (& + nSurfSample => INT(Ray%nSurfSample , IK) , & + nGlobalSides => INT(nGlobalOutputSides , IK) , & + LocalnBCSides => INT(nComputeNodeSurfOutputSides , IK) , & + offsetSurfSide => INT(offsetComputeNodeSurfOutputSide , IK) , & + nVar2D => INT(nVar2D , IK)) + + ALLOCATE(helpArray(nVar2D,1:nSurfSample,1:nSurfSample,LocalnBCSides)) + ALLOCATE(helpArray2(LocalnBCSides)) + OutputCounter = 0 + DO iSurfSide = 1,nComputeNodeSurfSides + GlobalSideID = SurfSide2GlobalSide(SURF_SIDEID,iSurfSide) + IF(SideInfo_Shared(SIDE_NBSIDEID,GlobalSideID).GT.0) THEN + IF(GlobalSideID.LT.SideInfo_Shared(SIDE_NBSIDEID,GlobalSideID)) THEN + SurfSideNb = GlobalSide2SurfSide(SURF_SIDEID,SideInfo_Shared(SIDE_NBSIDEID,GlobalSideID)) + ! Add your contribution to my inner BC + PhotonSampWall(:,:,:,iSurfSide) = PhotonSampWall(:,:,:,iSurfSide) + PhotonSampWall(:,:,:,SurfSideNb) + ELSE + CYCLE + END IF + END IF + OutputCounter = OutputCounter + 1 + helpArray(1,1:nSurfSample,1:nSurfSample,OutputCounter) = PhotonSampWall(1,1:nSurfSample,1:nSurfSample,iSurfSide) + helpArray2(OutputCounter) = SurfSide2GlobalSide(SURF_SIDEID,iSurfSide) + ! SurfaceArea should be changed to 1:SurfMesh%nSides if inner sampling sides exist... + DO p = 1, INT(nSurfSample) + DO q = 1, INT(nSurfSample) + helpArray(2,p,q,OutputCounter) = PhotonSampWall(2,p,q,iSurfSide)/PhotonSurfSideArea(p,q,iSurfSide) + helpArray(3,p,q,OutputCounter) = PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,GlobalSideID)) + END DO ! q = 1, nSurfSample + END DO ! p = 1, nSurfSample + END DO + ! WARNING: Only the sampling leaders write the data to .h5 + CALL WriteArrayToHDF5(DataSetName=H5_Name , rank=4 , & + nValGlobal =(/nVar2D , nSurfSample , nSurfSample , nGlobalSides/) , & + nVal =(/nVar2D , nSurfSample , nSurfSample , LocalnBCSides/) , & + offset =(/0_IK , 0_IK , 0_IK , offsetSurfSide/) , & + collective =.FALSE. , & + RealArray=helpArray(1:nVar2D,1:nSurfSample,1:nSurfSample,1:LocalnBCSides)) + CALL WriteArrayToHDF5(DataSetName = H5_Name2 , rank = 1 , & + nValGlobal = (/nGlobalSides/) , & + nVal = (/LocalnBCSides/) , & + offset = (/offsetSurfSide/) , & + collective = .FALSE. , IntegerArray_i4 = helpArray2(1:INT(LocalnBCSides,4))) + DEALLOCATE(helpArray) + DEALLOCATE(helpArray2) +END ASSOCIATE + +#if USE_MPI +END ASSOCIATE +#endif /*USE_MPI*/ + +CALL CloseDataFile() + +IF (mySurfRank.EQ.0) THEN + tend=LOCALTIME() + WRITE(UNIT_stdOut,'(A,F0.3,A)',ADVANCE='YES')'DONE [',tend-tstart,'s]' +END IF + +END SUBROUTINE WritePhotonSurfSampleToHDF5 + +#if USE_MPI +SUBROUTINE ExchangeRadiationSurfData() +!=================================================================================================================================== +! exchange the surface data +! only processes with samling sides in their halo region and the original process participate on the communication +! structure is similar to particle communication +! each process sends his halo-information directly to the origin process by use of a list, containing the surfsideids for sending +! the receiving process adds the new data to his own sides +!=================================================================================================================================== +! MODULES ! +!----------------------------------------------------------------------------------------------------------------------------------! +USE MOD_Globals +USE MOD_Particle_Boundary_Vars ,ONLY: SurfTotalSideOnNode, SurfMapping, nComputeNodeSurfTotalSides, GlobalSide2SurfSide +USE MOD_Particle_MPI_Vars ,ONLY: SurfSendBuf,SurfRecvBuf +USE MOD_Photon_TrackingVars ,ONLY: PhotonSampWallProc, PhotonSampWall_Shared, PhotonSampWall_Shared_Win +USE MOD_RayTracing_Vars ,ONLY: Ray +USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_LEADERS_SURF, MPI_COMM_SHARED, nSurfLeaders,myComputeNodeRank,mySurfRank +USE MOD_MPI_Shared +!----------------------------------------------------------------------------------------------------------------------------------! +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------! +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: MessageSize,nValues,iSurfSide,SurfSideID, SideID +INTEGER :: iPos,iProc,p,q +INTEGER :: RecvRequest(0:nSurfLeaders-1),SendRequest(0:nSurfLeaders-1) +!=================================================================================================================================== +! nodes without sampling surfaces do not take part in this routine +IF (.NOT.SurfTotalSideOnNode) RETURN + +MessageSize = 2*nComputeNodeSurfTotalSides*(Ray%nSurfSample**2) +IF (myComputeNodeRank.EQ.0) THEN + CALL MPI_REDUCE(PhotonSampWallProc, PhotonSampWall_Shared, MessageSize, MPI_DOUBLE_PRECISION, MPI_SUM, 0, MPI_COMM_SHARED, IERROR) +ELSE + CALL MPI_REDUCE(PhotonSampWallProc, 0 , MessageSize, MPI_DOUBLE_PRECISION, MPI_SUM, 0, MPI_COMM_SHARED, IERROR) +ENDIF +! Nullify process-local array +PhotonSampWallProc = 0.0 + +! Update +CALL BARRIER_AND_SYNC(PhotonSampWall_Shared_Win,MPI_COMM_SHARED) + +! prepare buffers for surf leader communication +IF (myComputeNodeRank.EQ.0) THEN + nValues = 2 + + ! open receive buffer + DO iProc = 0,nSurfLeaders-1 + ! ignore myself + IF (iProc.EQ.mySurfRank) CYCLE + + ! Only open recv buffer if we are expecting sides from this leader node + IF (SurfMapping(iProc)%nRecvSurfSides.EQ.0) CYCLE + + ! Message is sent on MPI_COMM_LEADERS_SURF, so rank is indeed iProc + MessageSize = SurfMapping(iProc)%nRecvSurfSides * nValues + CALL MPI_IRECV( SurfRecvBuf(iProc)%content & + , MessageSize & + , MPI_DOUBLE_PRECISION & + , iProc & + , 1209 & + , MPI_COMM_LEADERS_SURF & + , RecvRequest(iProc) & + , IERROR) + END DO ! iProc + + ! build message + DO iProc = 0,nSurfLeaders-1 + ! Ignore myself + IF (iProc .EQ. mySurfRank) CYCLE + ! Only assemble message if we are expecting sides to send to this leader node + IF (SurfMapping(iProc)%nSendSurfSides.EQ.0) CYCLE + + ! Nullify everything + iPos = 0 + SurfSendBuf(iProc)%content = 0. + DO iSurfSide = 1,SurfMapping(iProc)%nSendSurfSides + SideID = SurfMapping(iProc)%SendSurfGlobalID(iSurfSide) + SurfSideID = GlobalSide2SurfSide(SURF_SIDEID,SideID) + ! Assemble message + DO q = 1,Ray%nSurfSample + DO p = 1,Ray%nSurfSample + SurfSendBuf(iProc)%content(iPos+1:iPos+2) = PhotonSampWall_Shared(:,p,q,SurfSideID) + iPos = iPos + 2 + END DO ! p=0,Ray%nSurfSample + END DO ! q=0,Ray%nSurfSample + PhotonSampWall_Shared(:,:,:,SurfSideID)=0. + END DO ! iSurfSide = 1,SurfMapping(iProc)%nSendSurfSides + END DO + + ! send message + DO iProc = 0,nSurfLeaders-1 + ! ignore myself + IF (iProc.EQ.mySurfRank) CYCLE + ! Only open recv buffer if we are expecting sides from this leader node + IF (SurfMapping(iProc)%nSendSurfSides.EQ.0) CYCLE + + ! Message is sent on MPI_COMM_LEADERS_SURF, so rank is indeed iProc + MessageSize = SurfMapping(iProc)%nSendSurfSides * nValues + CALL MPI_ISEND( SurfSendBuf(iProc)%content & + , MessageSize & + , MPI_DOUBLE_PRECISION & + , iProc & + , 1209 & + , MPI_COMM_LEADERS_SURF & + , SendRequest(iProc) & + , IERROR) + END DO ! iProc + + ! Finish received number of sampling surfaces + DO iProc = 0,nSurfLeaders-1 + ! ignore myself + IF (iProc.EQ.mySurfRank) CYCLE + + IF (SurfMapping(iProc)%nSendSurfSides.NE.0) THEN + CALL MPI_WAIT(SendRequest(iProc),MPIStatus,IERROR) + IF (IERROR.NE.MPI_SUCCESS) CALL ABORT(__STAMP__,' MPI Communication error',IERROR) + END IF + + IF (SurfMapping(iProc)%nRecvSurfSides.NE.0) THEN + CALL MPI_WAIT(RecvRequest(iProc),MPIStatus,IERROR) + IF (IERROR.NE.MPI_SUCCESS) CALL ABORT(__STAMP__,' MPI Communication error',IERROR) + END IF + END DO ! iProc + + ! add data do my list + DO iProc = 0,nSurfLeaders-1 + ! ignore myself + IF (iProc.EQ.mySurfRank) CYCLE + ! Only open recv buffer if we are expecting sides from this leader node + IF (SurfMapping(iProc)%nRecvSurfSides.EQ.0) CYCLE + + iPos=0 + DO iSurfSide = 1,SurfMapping(iProc)%nRecvSurfSides + SideID = SurfMapping(iProc)%RecvSurfGlobalID(iSurfSide) + SurfSideID = GlobalSide2SurfSide(SURF_SIDEID,SideID) + DO q = 1,Ray%nSurfSample + DO p = 1,Ray%nSurfSample + PhotonSampWall_Shared(:,p,q,SurfSideID) = PhotonSampWall_Shared(:,p,q,SurfSideID) & + + SurfRecvBuf(iProc)%content(iPos+1:iPos+2) + iPos = iPos + 2 + END DO ! p=0,Ray%nSurfSample + END DO ! q=0,Ray%nSurfSample + END DO ! iSurfSide = 1,SurfMapping(iProc)%nRecvSurfSides + ! Nullify buffer + SurfRecvBuf(iProc)%content = 0. + END DO ! iProc +END IF + +CALL BARRIER_AND_SYNC(PhotonSampWall_Shared_Win,MPI_COMM_SHARED) + +END SUBROUTINE ExchangeRadiationSurfData + + +!=================================================================================================================================== +! Exchanges and add up the volume ray tracing data between all processes to have the global data available on each process +! 1. Exchange the low-order data +! 2. Exchange the high-order data +!=================================================================================================================================== +SUBROUTINE ExchangeRayVolInfo() +! MODULES +USE MOD_Globals +USE MOD_PreProc +USE MOD_MPI_Shared_Vars +USE MOD_MPI_Shared +USE MOD_RayTracing_Vars ,ONLY: RayElemPassedEnergy,RayElemPassedEnergy_Shared,RayElemPassedEnergy_Shared_Win,RayElemSize +USE MOD_RayTracing_Vars ,ONLY: nVarRay,RayElemPassedEnergyHO_Shared,RayElemPassedEnergyHO_Shared_Win,N_DG_Ray,U_N_Ray,RayElemOffset +USE MOD_Mesh_Vars ,ONLY: nGlobalElems +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +INTEGER :: MessageSize,offset,NlocOffset +INTEGER(KIND=8) :: nGlobalEntries +REAL, ALLOCATABLE :: RayElemPassedEnergyHO(:,:) ! < +INTEGER :: iElem,Nloc +CHARACTER(LEN=255):: hilf +!=================================================================================================================================== +! Collect the information from the process-local shadow arrays in the compute-node shared array +MessageSize = RayElemSize*nGlobalElems + +! 1. Exchange the low-order data +! Reduce data to each node leader +IF (myComputeNodeRank.EQ.0) THEN + CALL MPI_REDUCE(RayElemPassedEnergy, RayElemPassedEnergy_Shared, MessageSize, MPI_DOUBLE_PRECISION, MPI_SUM, 0, MPI_COMM_SHARED, IERROR) +ELSE + CALL MPI_REDUCE(RayElemPassedEnergy, 0 , MessageSize, MPI_DOUBLE_PRECISION, MPI_SUM, 0, MPI_COMM_SHARED, IERROR) +ENDIF +CALL BARRIER_AND_SYNC(RayElemPassedEnergy_Shared_Win, MPI_COMM_SHARED) + +! Synchronize data between node leaders with all-reduce +IF(nLeaderGroupProcs.GT.1)THEN + IF(myComputeNodeRank.EQ.0)THEN + CALL MPI_ALLREDUCE(MPI_IN_PLACE,RayElemPassedEnergy_Shared,MessageSize,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_LEADERS_SHARED,iError) + END IF + + ! Synchronize data from node leaders to node workers + CALL BARRIER_AND_SYNC(RayElemPassedEnergy_Shared_Win, MPI_COMM_SHARED) +END IF + +! 2. Exchange the high-order data +! Only duplicate and reduce the data when more than one process are used +IF(nProcessors.GT.1)THEN + + nGlobalEntries = 0 + DO iElem = 1, nGlobalElems + Nloc = N_DG_Ray(iElem) + nGlobalEntries = nGlobalEntries + INT((Nloc+1)**3,8) + END DO ! iElem = 1, nGlobalElems + + ! Sanity check + IF(nGlobalEntries * INT(nVarRay,8).GT.INT(HUGE(1_4),8))THEN + IF(MPIRoot)THEN + WRITE(UNIT=hilf,FMT='(A,I0,A,I0)') "Number of entries in RayElemPassedEnergyHO(1:nVarRay,1:nGlobalEntries) "& + ,nGlobalEntries * INT(nVarRay,8)," is larger than ",HUGE(1_4) + CALL abort(__STAMP__,TRIM(hilf)) + END IF + END IF + + ALLOCATE(RayElemPassedEnergyHO(nVarRay,nGlobalEntries)) + RayElemPassedEnergyHO=0. + ALLOCATE(RayElemOffset(nGlobalElems)) + !> Shared arrays for high-order volume sampling + CALL Allocate_Shared((/nVarRay,INT(nGlobalEntries,4)/),RayElemPassedEnergyHO_Shared_Win,RayElemPassedEnergyHO_Shared) + CALL MPI_WIN_LOCK_ALL(0,RayElemPassedEnergyHO_Shared_Win,IERROR) + CALL BARRIER_AND_SYNC(RayElemPassedEnergyHO_Shared_Win,MPI_COMM_SHARED) + + ! Store data in local array + offset = 0 + DO iElem = 1, nGlobalElems + Nloc = N_DG_Ray(iElem) + NlocOffset = (Nloc+1)**3 + RayElemOffset(iElem) = offset + RayElemPassedEnergyHO(1,offset+1:offset+NlocOffset) = RESHAPE(U_N_Ray(iElem)%U(1,:,:,:),(/(Nloc+1)**3/)) + RayElemPassedEnergyHO(2,offset+1:offset+NlocOffset) = RESHAPE(U_N_Ray(iElem)%U(2,:,:,:),(/(Nloc+1)**3/)) + offset = offset + NlocOffset + END DO ! iElem = 1, nGlobalElems + + MessageSize = nVarRay * INT(nGlobalEntries,4) + + IF (myComputeNodeRank.EQ.0) THEN + CALL MPI_REDUCE(RayElemPassedEnergyHO, RayElemPassedEnergyHO_Shared, MessageSize, MPI_DOUBLE_PRECISION, MPI_SUM, 0, MPI_COMM_SHARED, IERROR) + ELSE + CALL MPI_REDUCE(RayElemPassedEnergyHO, 0 , MessageSize, MPI_DOUBLE_PRECISION, MPI_SUM, 0, MPI_COMM_SHARED, IERROR) + ENDIF + CALL BARRIER_AND_SYNC(RayElemPassedEnergyHO_Shared_Win, MPI_COMM_SHARED) + + ! Synchronize data between node leaders with all-reduce + IF(nLeaderGroupProcs.GT.1)THEN + IF(myComputeNodeRank.EQ.0)THEN + CALL MPI_ALLREDUCE(MPI_IN_PLACE,RayElemPassedEnergyHO_Shared,MessageSize,MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_LEADERS_SHARED,iError) + END IF + + ! Synchronize data from node leaders to node workers + CALL BARRIER_AND_SYNC(RayElemPassedEnergyHO_Shared_Win, MPI_COMM_SHARED) + END IF + + DEALLOCATE(RayElemPassedEnergyHO) + +END IF ! nProcessors.GT.1 + +END SUBROUTINE ExchangeRayVolInfo +#endif /*USE_MPI*/ + +END MODULE MOD_Photon_TrackingOutput diff --git a/src/radiation/radiative_transfer/tracking/radtrans_tracking_tools.f90 b/src/radiation/radiative_transfer/tracking/radtrans_tracking_tools.f90 new file mode 100644 index 000000000..8610056b5 --- /dev/null +++ b/src/radiation/radiative_transfer/tracking/radtrans_tracking_tools.f90 @@ -0,0 +1,1576 @@ +!================================================================================================================================== +! Copyright (c) 2010 - 2018 Prof. Claus-Dieter Munz and Prof. Stefanos Fasoulas +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_Photon_TrackingTools +!=================================================================================================================================== +! Routines for photon tracking in radiave transfer solver +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PUBLIC + +INTERFACE PhotonThroughSideCheck3DFast + MODULE PROCEDURE PhotonThroughSideCheck3DFast +END INTERFACE + +PUBLIC :: PhotonThroughSideCheck3DFast, PhotonIntersectionWithSide, CalcAbsoprtion, PerfectPhotonReflection, DiffusePhotonReflection +PUBLIC :: CalcWallAbsoprtion, PointInObsCone, PhotonIntersectSensor, PhotonThroughSideCheck3DDir, PhotonIntersectionWithSide2DDir +PUBLIC :: PhotonIntersectionWithSide2D, RotatePhotonIn2DPlane, PerfectPhotonReflection2D,DiffusePhotonReflection2D, PhotonOnLineOfSight +PUBLIC :: PeriodicPhotonBC +!----------------------------------------------------------------------------------------------------------------------------------- +!----------------------------------------------------------------------------------------------------------------------------------- +!=================================================================================================================================== + +CONTAINS + + +SUBROUTINE PhotonThroughSideCheck3DFast(iLocSide,Element,ThroughSide,TriNum, IsMortar) +!=================================================================================================================================== +!> Routine to check whether a particle crossed the given triangle of a side. The determinant between the normalix_photon_startd trajectory +!> vector and the vectors from two of the three nodes to the old particle position is calculated. If the determinants for the three +!> possible combinations are greater than x_photon_startro, then the particle went through this triangle of the side. +!> Note that if this is a mortar side, the side of the small neighbouring mortar element has to be checked. Thus, the orientation +!> is reversed. +!=================================================================================================================================== +! MODULES +USE MOD_Globals_Vars ,ONLY: EpsMach +USE MOD_Globals ,ONLY: abort +USE MOD_Particle_Mesh_Vars ,ONLY: NodeCoords_Shared, ElemSideNodeID_Shared +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT/OUTPUT VARIABLES +INTEGER,INTENT(IN) :: iLocSide +INTEGER,INTENT(IN) :: Element +INTEGER,INTENT(IN) :: TriNum +LOGICAL,INTENT(OUT) :: ThroughSide +LOGICAL, INTENT(IN), OPTIONAL :: IsMortar +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: CNElemID +INTEGER :: n, NodeID +REAL :: Px, Py, Pz +REAL :: Vx, Vy, Vz!, Vall +REAL :: xNode(3), yNode(3), zNode(3), Ax(3), Ay(3), Az(3) +REAL :: det(3),tolerance +!=================================================================================================================================== +CNElemID = GetCNElemID(Element) + +! Sanity check +IF(CNElemID.LE.0) CALL abort(__STAMP__,'PhotonThroughSideCheck3DFast() found CNElemID<=0') + +ThroughSide = .FALSE. + +Px = PhotonProps%PhotonLastPos(1) +Py = PhotonProps%PhotonLastPos(2) +Pz = PhotonProps%PhotonLastPos(3) + +! Normalix_photon_startd particle trajectory (PartPos - lastPartPos)/ABS(PartPos - lastPartPos) +Vx = PhotonProps%PhotonDirection(1) +Vy = PhotonProps%PhotonDirection(2) +Vz = PhotonProps%PhotonDirection(3) +! Get the coordinates of the first node and the vector from the particle position to the node +xNode(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +yNode(1) = NodeCoords_Shared(2,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +zNode(1) = NodeCoords_Shared(3,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +Ax(1) = xNode(1) - Px +Ay(1) = yNode(1) - Py +Az(1) = zNode(1) - Pz +! Get the vectors to the other two nodes, depending on the triangle number +IF(PRESENT(IsMortar)) THEN + ! Note: reverse orientation in the mortar case, as the side is treated from the perspective of the smaller neighbouring element + ! (TriNum=1: NodeID=3,2; TriNum=2: NodeID=4,3) + xNode(2) = NodeCoords_Shared(1,ElemSideNodeID_Shared(2+TriNum,iLocSide,CNElemID)+1) + yNode(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(2+TriNum,iLocSide,CNElemID)+1) + zNode(2) = NodeCoords_Shared(3,ElemSideNodeID_Shared(2+TriNum,iLocSide,CNElemID)+1) + + Ax(2) = xNode(2) - Px + Ay(2) = yNode(2) - Py + Az(2) = zNode(2) - Pz + + xNode(3) = NodeCoords_Shared(1,ElemSideNodeID_Shared(1+TriNum,iLocSide,CNElemID)+1) + yNode(3) = NodeCoords_Shared(2,ElemSideNodeID_Shared(1+TriNum,iLocSide,CNElemID)+1) + zNode(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(1+TriNum,iLocSide,CNElemID)+1) + + Ax(3) = xNode(3) - Px + Ay(3) = yNode(3) - Py + Az(3) = zNode(3) - Pz +ELSE + DO n = 2,3 + NodeID = n+TriNum-1 ! m = true node number of the sides (TriNum=1: NodeID=2,3; TriNum=2: NodeID=3,4) + xNode(n) = NodeCoords_Shared(1,ElemSideNodeID_Shared(NodeID,iLocSide,CNElemID)+1) + yNode(n) = NodeCoords_Shared(2,ElemSideNodeID_Shared(NodeID,iLocSide,CNElemID)+1) + zNode(n) = NodeCoords_Shared(3,ElemSideNodeID_Shared(NodeID,iLocSide,CNElemID)+1) + + Ax(n) = xNode(n) - Px + Ay(n) = yNode(n) - Py + Az(n) = zNode(n) - Pz + END DO +END IF +!--- check whether v and the vectors from the particle to the two edge nodes build +!--- a right-hand-szstem. If yes for all edges: vector goes potentially through side +det(1) = ((Ay(1) * Vz - Az(1) * Vy) * Ax(3) + & + (Az(1) * Vx - Ax(1) * Vz) * Ay(3) + & + (Ax(1) * Vy - Ay(1) * Vx) * Az(3)) + +det(2) = ((Ay(2) * Vz - Az(2) * Vy) * Ax(1) + & + (Az(2) * Vx - Ax(2) * Vz) * Ay(1) + & + (Ax(2) * Vy - Ay(2) * Vx) * Az(1)) + +det(3) = ((Ay(3) * Vz - Az(3) * Vy) * Ax(2) + & + (Az(3) * Vx - Ax(3) * Vz) * Ay(2) + & + (Ax(3) * Vy - Ay(3) * Vx) * Az(2)) + +! Changed tolerance from -epsMach to -0.1*epsMach because this check finds intersections, but when PhotonIntersectionWithSide() is +! called, the photon vector and the side normal vector are perfectly parallel, e.g., v = (/0,0,-1/) and n=(/0,-1,0./), hence, the +! scalar product is exactly zero and the routine breaks. +tolerance = -0.1*epsMach +! Comparison of the determinants with eps, where a x_photon_startro is stored (due to machine precision) +IF(det(1).LT.tolerance) RETURN +IF(det(2).LT.tolerance) RETURN +IF(det(3).LT.tolerance) RETURN +ThroughSide = .TRUE. + +RETURN +END SUBROUTINE PhotonThroughSideCheck3DFast + + +SUBROUTINE PhotonThroughSideCheck3DDir(iLocSide,CNElemID,ThroughSide,TriNum,StartPoint,Dir) +!=================================================================================================================================== +!> Routine to check whether a particle crossed the given triangle of a side. The determinant between the normalix_photon_startd trajectory +!> vector and the vectors from two of the three nodes to the old particle position is calculated. If the determinants for the three +!> possible combinations are greater than x_photon_startro, then the particle went through this triangle of the side. +!> Note that if this is a mortar side, the side of the small neighbouring mortar element has to be checked. Thus, the orientation +!> is reversed. +!=================================================================================================================================== +! MODULES +USE MOD_Globals_Vars ,ONLY: EpsMach +USE MOD_Particle_Mesh_Vars, ONLY : NodeCoords_Shared, ElemSideNodeID_Shared +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT/OUTPUT VARIABLES +INTEGER,INTENT(IN) :: iLocSide +INTEGER,INTENT(IN) :: CNElemID +INTEGER,INTENT(IN) :: TriNum +LOGICAL,INTENT(OUT) :: ThroughSide +REAL, INTENT(IN) :: StartPoint(3), Dir(3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: n, NodeID +REAL :: Px, Py, Pz +REAL :: Vx, Vy, Vz!, Vall +REAL :: xNode(3), yNode(3), zNode(3), Ax(3), Ay(3), Az(3) +REAL :: det(3) +!=================================================================================================================================== +ThroughSide = .FALSE. + +Px = StartPoint(1) +Py = StartPoint(2) +Pz = StartPoint(3) + +! Normalix_photon_startd particle trajectory (PartPos - lastPartPos)/ABS(PartPos - lastPartPos) +Vx = Dir(1) +Vy = Dir(2) +Vz = Dir(3) +! Get the coordinates of the first node and the vector from the particle position to the node +xNode(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +yNode(1) = NodeCoords_Shared(2,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +zNode(1) = NodeCoords_Shared(3,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +Ax(1) = xNode(1) - Px +Ay(1) = yNode(1) - Py +Az(1) = zNode(1) - Pz +! Get the vectors to the other two nodes, depending on the triangle number + +DO n = 2,3 + NodeID = n+TriNum-1 ! m = true node number of the sides (TriNum=1: NodeID=2,3; TriNum=2: NodeID=3,4) + xNode(n) = NodeCoords_Shared(1,ElemSideNodeID_Shared(NodeID,iLocSide,CNElemID)+1) + yNode(n) = NodeCoords_Shared(2,ElemSideNodeID_Shared(NodeID,iLocSide,CNElemID)+1) + zNode(n) = NodeCoords_Shared(3,ElemSideNodeID_Shared(NodeID,iLocSide,CNElemID)+1) + + Ax(n) = xNode(n) - Px + Ay(n) = yNode(n) - Py + Az(n) = zNode(n) - Pz +END DO + +!--- check whether v and the vectors from the particle to the two edge nodes build +!--- a right-hand-szstem. If yes for all edges: vector goes potentially through side +det(1) = ((Ay(1) * Vz - Az(1) * Vy) * Ax(3) + & + (Az(1) * Vx - Ax(1) * Vz) * Ay(3) + & + (Ax(1) * Vy - Ay(1) * Vx) * Az(3)) + +det(2) = ((Ay(2) * Vz - Az(2) * Vy) * Ax(1) + & + (Az(2) * Vx - Ax(2) * Vz) * Ay(1) + & + (Ax(2) * Vy - Ay(2) * Vx) * Az(1)) + +det(3) = ((Ay(3) * Vz - Az(3) * Vy) * Ax(2) + & + (Az(3) * Vx - Ax(3) * Vz) * Ay(2) + & + (Ax(3) * Vy - Ay(3) * Vx) * Az(2)) + +! Comparison of the determinants with eps, where a x_photon_startro is stored (due to machine precision) +IF ((det(1).ge.-epsMach).AND.(det(2).ge.-epsMach).AND.(det(3).ge.-epsMach)) THEN + ThroughSide = .TRUE. +END IF + +RETURN + +END SUBROUTINE PhotonThroughSideCheck3DDir + + +!=================================================================================================================================== +!> Routine to check whether a photon crossed the given side. +!=================================================================================================================================== +SUBROUTINE PhotonIntersectionWithSide2D(iLocSide,Element,ThroughSide,IntersectionPos,isLastSide,Distance) +! MODULES +USE MOD_Globals ,ONLY: abort +USE MOD_Particle_Mesh_Vars ,ONLY: ElemSideNodeID2D_Shared, NodeCoords_Shared +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT/OUTPUT VARIABLES +LOGICAL,INTENT(OUT) :: ThroughSide +INTEGER,INTENT(IN) :: iLocSide, Element +REAL, INTENT(OUT) :: IntersectionPos(3) +REAL, INTENT(OUT) :: Distance +LOGICAL, INTENT(IN) :: isLastSide +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: CNElemID +REAL :: y_photon_start,x_photon_start,yNode1,xNode1,yNode2,xNode2,sy,sz,sx +REAL :: l1,S1,l2,S2,l,S +REAL :: beta, alpha, deltay, a, b, c, tmpsqrt +!=================================================================================================================================== +CNElemID = GetCNElemID(Element) + +! Sanity check +IF(CNElemID.LE.0) CALL abort(__STAMP__,'PhotonIntersectionWithSide2D() found CNElemID<=0') + +ThroughSide = .FALSE. + +xNode1 = NodeCoords_Shared(1,ElemSideNodeID2D_Shared(1,iLocSide, CNElemID)) +yNode1 = NodeCoords_Shared(2,ElemSideNodeID2D_Shared(1,iLocSide, CNElemID)) +xNode2 = NodeCoords_Shared(1,ElemSideNodeID2D_Shared(2,iLocSide, CNElemID)) +yNode2 = NodeCoords_Shared(2,ElemSideNodeID2D_Shared(2,iLocSide, CNElemID)) + +x_photon_start=PhotonProps%PhotonLastPos(1) +y_photon_start=PhotonProps%PhotonLastPos(2) + +sx=PhotonProps%PhotonDirection(1) +sy=PhotonProps%PhotonDirection(2) +sz=PhotonProps%PhotonDirection(3) + +IF (sx .EQ. 0.0) THEN + IF (xNode1.EQ.xNode2) THEN + l = (y_photon_start-yNode1)/(yNode2-yNode1) + ELSE + l = (x_photon_start-xNode1)/(xNode2-xNode1) + END IF + a = sy*sy + sz*sz + b = 2*sy*y_photon_start + c = y_photon_start*y_photon_start - yNode1*yNode1 + 2.*l*yNode1*yNode1 - l*l*yNode1*yNode1 & + - 2.*yNode1*yNode2*l + 2.*yNode1*yNode2*l*l - yNode2*yNode2*l*l + tmpsqrt = b*b - 4.*a*c + IF (tmpsqrt.LE.0.0) THEN + RETURN + END IF + S1 = (-b+SQRT(tmpsqrt))/(2.*a) + S2 = (-b-SQRT(tmpsqrt))/(2.*a) + + IF(isLastSide) THEN + IF (ALMOSTEQUAL(S1,S2)) THEN + RETURN ! TODO + ELSE IF (ABS(S1).GT.ABS(S2)) THEN + S=S1 + ELSE + S=S2 + END IF + ELSE + IF (S1.LE.0.0) THEN + S = S2 + ELSE + IF (S2.GT.0.0) THEN + IF(S2.GT.S1) THEN + S = S1 + ELSE + S = S2 + END IF + ELSE + S = S1 + END IF + END IF + END IF + + +ELSE + alpha = (xNode1 - x_photon_start) / sx + beta = (xNode2 - xNode1) / sx + deltay = (yNode2 - yNode1) + a = beta*beta*sy*sy - deltay*deltay + beta*beta*sz*sz + b = 2.*beta*sy*y_photon_start + 2.*alpha*beta*sy*sy - 2.*deltay*yNode1 + 2.*alpha*beta*sz*sz + c = y_photon_start*y_photon_start - yNode1*yNode1 + 2.*alpha*sy*y_photon_start + alpha*alpha*sy*sy + sz*sz*alpha*alpha + tmpsqrt = b*b - 4.*a*c + IF (tmpsqrt.LE.0.0) THEN + RETURN + END IF + l1 = (-b + SQRT(tmpsqrt))/(2.*a) + S1 = (xNode1-x_photon_start+(xNode2-xNode1)*l1)/sx + l2 = (-b - SQRT(tmpsqrt))/(2.*a) + S2 = (xNode1-x_photon_start+(xNode2-xNode1)*l2)/sx + + IF (isLastSide) THEN + IF (ALMOSTEQUAL(S1,S2).AND.ALMOSTEQUAL(ABS(l1),ABS(l2))) THEN + RETURN + ELSE IF (ALMOSTEQUAL(S1,S2)) THEN + IF (ABS(l1).GT.ABS(l2)) THEN + l=l1; S=S1 + ELSE + l=l2; S=S2 + END IF + ELSE IF (ALMOSTZERO(S1).AND.ALMOSTZERO(S2)) THEN + IF (ABS(l1).GT.ABS(l2)) THEN + l=l1; S=S1 + ELSE + l=l2; S=S2 + END IF + ELSE IF (ABS(S1).GT.ABS(S2)) THEN !though same spot again, caused by numerical inaccuray (discard shorter solution) + l=l1; S=S1 + ELSE + l=l2; S=S2 + END IF + ELSE IF ((l1.LE.0.0).OR.(l1.GE.1.0)) THEN !if 1 is not a valid intersection -> 2 + l = l2; S = S2 + ELSE !1 is valid intersection + IF ((S1.LE.0.0)) THEN !1 would be moving backwards -> 2 + l = l2; S = S2 + ELSE + IF ((l2.GT.0.0).AND.(l2.LT.1.0).AND.(S2.GT.0.0)) THEN !1 and 2 valid -> chose shorter one + IF (S2.GT.S1) THEN + l=l1; S=S1 + ELSE + l=l2; S=S2 + END IF + ELSE !1 is only valid intersection -> 1 + l=l1; S=S1 + END IF + END IF + END IF + +END IF + +IF((S .GT. 0.0) .AND. (0.0 .LE. l) .AND. (l .LE. 1.0)) THEN + ThroughSide = .TRUE. + IntersectionPos(1) = PhotonProps%PhotonLastPos(1) + S*sx + IntersectionPos(2) = PhotonProps%PhotonLastPos(2) + S*sy + IntersectionPos(3) = S*sz + Distance = S +END IF + +END SUBROUTINE PhotonIntersectionWithSide2D + + +!=================================================================================================================================== +!> Routine to check whether a photon crossed the given side. +!=================================================================================================================================== +SUBROUTINE PhotonIntersectionWithSide2DDir(iLocSide,CNElemID,ThroughSide,StartPoint, Dir, IntersectionPos, Distance) +! MODULES +USE MOD_Particle_Mesh_Vars, ONLY : ElemSideNodeID2D_Shared, NodeCoords_Shared +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT/OUTPUT VARIABLES +LOGICAL,INTENT(OUT) :: ThroughSide +INTEGER,INTENT(IN) :: iLocSide, CNElemID +REAL, INTENT(OUT), OPTIONAL :: IntersectionPos(3), Distance +REAL,INTENT(IN) :: StartPoint(3), Dir(3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: y_photon_start,x_photon_start,yNode1,xNode1,yNode2,xNode2,sy,sz,sx +REAL :: l1,S1,l2,S2,l,S +REAL :: beta, alpha, deltay, a, b, c, tmpsqrt +!=================================================================================================================================== +ThroughSide = .FALSE. + +xNode1 = NodeCoords_Shared(1,ElemSideNodeID2D_Shared(1,iLocSide, CNElemID)) +yNode1 = NodeCoords_Shared(2,ElemSideNodeID2D_Shared(1,iLocSide, CNElemID)) +xNode2 = NodeCoords_Shared(1,ElemSideNodeID2D_Shared(2,iLocSide, CNElemID)) +yNode2 = NodeCoords_Shared(2,ElemSideNodeID2D_Shared(2,iLocSide, CNElemID)) + +x_photon_start=StartPoint(1) +y_photon_start=StartPoint(2) + +sx=Dir(1) +sy=Dir(2) +sz=Dir(3) + +IF (sx .EQ. 0.0) THEN + IF (xNode1.EQ.xNode2) THEN + l = (y_photon_start-yNode1)/(yNode2-yNode1) + ELSE + l = (x_photon_start-xNode1)/(xNode2-xNode1) + END IF + a = sy*sy + sz*sz + b = 2*sy*y_photon_start + c = y_photon_start*y_photon_start - yNode1*yNode1 + 2.*l*yNode1*yNode1 - l*l*yNode1*yNode1 & + - 2.*yNode1*yNode2*l + 2.*yNode1*yNode2*l*l - yNode2*yNode2*l*l + tmpsqrt = b*b - 4.*a*c + IF (tmpsqrt.LE.0.0) THEN + RETURN + END IF + S1 = (-b+SQRT(tmpsqrt))/(2.*a) + S2 = (-b-SQRT(tmpsqrt))/(2.*a) + + IF (S1.LE.0.0) THEN + S = S2 + ELSE + IF (S2.GT.0.0) THEN + IF(S2.GT.S1) THEN + S = S1 + ELSE + S = S2 + END IF + ELSE + S = S1 + END IF + END IF +ELSE + alpha = (xNode1 - x_photon_start) / sx + beta = (xNode2 - xNode1) / sx + deltay = (yNode2 - yNode1) + a = beta*beta*sy*sy - deltay*deltay + beta*beta*sz*sz + b = 2.*beta*sy*y_photon_start + 2.*alpha*beta*sy*sy - 2.*deltay*yNode1 + 2.*alpha*beta*sz*sz + c = y_photon_start*y_photon_start - yNode1*yNode1 + 2.*alpha*sy*y_photon_start + alpha*alpha*sy*sy + sz*sz*alpha*alpha + tmpsqrt = b*b - 4.*a*c + IF (tmpsqrt.LE.0.0) THEN + RETURN + END IF + l1 = (-b + SQRT(tmpsqrt))/(2.*a) + S1 = (xNode1-x_photon_start+(xNode2-xNode1)*l1)/sx + l2 = (-b - SQRT(tmpsqrt))/(2.*a) + S2 = (xNode1-x_photon_start+(xNode2-xNode1)*l2)/sx + + IF ((l1.LE.0.0).OR.(l1.GE.1.0)) THEN !if 1 is not a valid intersection -> 2 + l = l2; S = S2 + ELSE !1 is valid intersection + IF ((S1.LE.0.0)) THEN !1 would be moving backwards -> 2 + l = l2; S = S2 + ELSE + IF ((l2.GT.0.0).AND.(l2.LT.1.0).AND.(S2.GT.0.0)) THEN !1 and 2 valid -> chose shorter one + IF (S2.GT.S1) THEN + l=l1; S=S1 + ELSE + l=l2; S=S2 + END IF + ELSE !1 is only valid intersection -> 1 + l=l1; S=S1 + END IF + END IF + END IF + +END IF + +IF((S .GT. 0.0) .AND. (0.0 .LE. l) .AND. (l .LE. 1.0)) THEN + ThroughSide = .TRUE. + IF (PRESENT(IntersectionPos)) THEN + IntersectionPos(1) = StartPoint(1) + S*sx + IntersectionPos(2) = StartPoint(2) + S*sy + IntersectionPos(3) = S*sz + Distance = S + END IF +END IF +END SUBROUTINE PhotonIntersectionWithSide2DDir + + +!=================================================================================================================================== +!> Routine to check whether a photon crossed the given side. +!=================================================================================================================================== +SUBROUTINE RotatePhotonIn2DPlane(IntersectionPos) +! MODULES +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT/OUTPUT VARIABLES +REAL, INTENT(OUT) :: IntersectionPos(3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: NewYPho, NewYVelo +!=================================================================================================================================== +PhotonProps%PhotonLastPos(1:3) = IntersectionPos(1:3) +NewYPho = SQRT(PhotonProps%PhotonLastPos(2)**2 + PhotonProps%PhotonLastPos(3)**2) +! Rotation: Vy' = Vy * cos(alpha) + Vz * sin(alpha) = Vy * y/y' + Vz * z/y' +! Vz' = - Vy * sin(alpha) + Vz * cos(alpha) = - Vy * z/y' + Vz * y/y' +! Right-hand system, using new y and z positions after tracking, position vector and velocity vector DO NOT have to +! coincide (as opposed to Bird 1994, p. 391, where new positions are calculated with the velocity vector) +NewYVelo = (PhotonProps%PhotonDirection(2)*PhotonProps%PhotonLastPos(2) & + + PhotonProps%PhotonDirection(3)*PhotonProps%PhotonLastPos(3))/NewYPho +PhotonProps%PhotonDirection(3) = (-PhotonProps%PhotonDirection(2)*PhotonProps%PhotonLastPos(3) & + + PhotonProps%PhotonDirection(3)*PhotonProps%PhotonLastPos(2))/NewYPho +PhotonProps%PhotonLastPos(2) = NewYPho +PhotonProps%PhotonLastPos(3) = 0.0 +PhotonProps%PhotonDirection(2) = NewYVelo +PhotonProps%PhotonPos(1:3) = PhotonProps%PhotonLastPos(1:3) + +END SUBROUTINE RotatePhotonIn2DPlane + + +!=================================================================================================================================== +!> +!=================================================================================================================================== +SUBROUTINE PhotonIntersectionWithSide(iLocSide,Element,TriNum, IntersectionPos, PhotonLost, IsMortar) +USE MOD_Globals ,ONLY: abort,UNIT_StdOut +USE MOD_Particle_Mesh_Vars ,ONLY: ElemSideNodeID_Shared, NodeCoords_Shared +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +#if USE_MPI +USE MOD_Globals ,ONLY: myRank +#endif /*USE_MPI*/ +!--------------------------------------------------------------------------------------------------! + IMPLICIT NONE +!--------------------------------------------------------------------------------------------------! +! argument list declaration +INTEGER,INTENT(IN) :: iLocSide +INTEGER,INTENT(IN) :: Element +INTEGER,INTENT(IN) :: TriNum +LOGICAL,INTENT(OUT) :: PhotonLost +REAL,INTENT(OUT) :: IntersectionPos(1:3) +LOGICAL, INTENT(IN), OPTIONAL :: IsMortar +! Local variable declaration +INTEGER :: CNElemID +INTEGER :: Node1, Node2 +REAL :: PoldX, PoldY, PoldZ, nx, ny, nz, nVal +REAL :: bx,by,bz, ax,ay,az, dist +REAL :: xNod, yNod, zNod,IntersecPara +REAL :: Vector1(1:3), Vector2(1:3), VectorShift(1:3) +!--------------------------------------------------------------------------------------------------! +!--------------------------------------------------------------------------------------------------! + +CNElemID = GetCNElemID(Element) + +! Sanity check +IF(CNElemID.LE.0) THEN + IPWRITE(UNIT_StdOut,*) "Element =", Element + IPWRITE(UNIT_StdOut,*) "CNElemID =", CNElemID + CALL abort(__STAMP__,'PhotonIntersectionWithSide() found CNElemID<=0') +END IF + +PoldX = PhotonProps%PhotonLastPos(1) +PoldY = PhotonProps%PhotonLastPos(2) +PoldZ = PhotonProps%PhotonLastPos(3) + +xNod = NodeCoords_Shared(1,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +yNod = NodeCoords_Shared(2,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +zNod = NodeCoords_Shared(3,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) + +!---- Calculate normal vector: +IF(PRESENT(IsMortar)) THEN + Node1 = TriNum+2 ! normal = cross product of 1-2 and 1-3 for first triangle + Node2 = TriNum+1 ! and 1-3 and 1-4 for second triangle +ELSE + Node1 = TriNum+1 ! normal = cross product of 1-2 and 1-3 for first triangle + Node2 = TriNum+2 ! and 1-3 and 1-4 for second triangle +END IF + +Vector1(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - xNod +Vector1(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - yNod +Vector1(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - zNod + +Vector2(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - xNod +Vector2(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - yNod +Vector2(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - zNod + +! Normal vector of side (one of the two triangles) +nx = Vector1(2) * Vector2(3) - Vector1(3) * Vector2(2) +ny = Vector1(3) * Vector2(1) - Vector1(1) * Vector2(3) +nz = Vector1(1) * Vector2(2) - Vector1(2) * Vector2(1) + +nVal = SQRT(nx*nx + ny*ny + nz*nz) + +nx = nx/nVal +ny = ny/nVal +nz = nz/nVal + +!---- Calculate Intersection + +bx = PoldX - xNod +by = PoldY - yNod +bz = PoldZ - zNod + +ax = bx - nx * (bx * nx + by * ny + bz * nz) +ay = by - ny * (bx * nx + by * ny + bz * nz) +az = bz - nz * (bx * nx + by * ny + bz * nz) + +dist = SQRT(((ay * bz - az * by) * (ay * bz - az * by) + & + (az * bx - ax * bz) * (az * bx - ax * bz) + & + (ax * by - ay * bx) * (ax * by - ay * bx))/ & + (ax * ax + ay * ay + az * az)) + +! If vector from old point to new point goes through the node, a will be x_photon_startro +! dist is then simply length of vector b instead of |axb|/|a| +IF (dist.NE.dist) dist = SQRT(bx*bx+by*by+bz*bz) + +VectorShift(1) = PhotonProps%PhotonDirection(1) +VectorShift(2) = PhotonProps%PhotonDirection(2) +VectorShift(3) = PhotonProps%PhotonDirection(3) + +! IntersecPara is zero when photon is perfectly perpendicular to side (cannot actually happen) +PhotonLost=.FALSE. +IntersecPara = VectorShift(1) * nx + VectorShift(2) * ny + VectorShift(3) * nz +IF(ABS(IntersecPara).GT.0.0)THEN + IntersecPara = dist / IntersecPara +ELSE + ! Mark photon as lost so that it is written to PartStateLost.h5 + PhotonLost = .TRUE. + IntersectionPos = HUGE(1.0) + RETURN +END IF ! ABS(IntersecPara).GT.0.0 + +IntersectionPos(1) = PoldX + IntersecPara * VectorShift(1) +IntersectionPos(2) = PoldY + IntersecPara * VectorShift(2) +IntersectionPos(3) = PoldZ + IntersecPara * VectorShift(3) + +RETURN +END SUBROUTINE PhotonIntersectionWithSide + + +!=================================================================================================================================== +!> Calculate the absorbed energy in the (sub-)volume of each element. For higher-order sampling, the ray path between element entry +!> and exit is sampled NbrOfSamples = MAX(30,(Nloc+1)**2) and a nearest neighbour search finds the nearest sub-volume element on +!> which the energy is deposited. The sum of all sub-volume energies must equal the element-constant value, which is also +!> determined. Not that only the energies are conserved and not the density, which is the ratio of energy and (sub-)volume when +!> a change basis is used to switch between point sets (polynomial representations). +!=================================================================================================================================== +SUBROUTINE CalcAbsorptionRayTrace(IntersectionPos,GlobalElemID,PhotonDir) +USE MOD_Globals ,ONLY: VECNORM +USE MOD_RayTracing_Vars ,ONLY: RayElemPassedEnergy,Ray,U_N_Ray,N_DG_Ray +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +!--------------------------------------------------------------------------------------------------! +IMPLICIT NONE +!--------------------------------------------------------------------------------------------------! +! argument list declaration +INTEGER, INTENT(IN) :: GlobalElemID +REAL, INTENT(IN) :: PhotonDir(3) +REAL, INTENT(IN) :: IntersectionPos(3) +! Local variable declaration +INTEGER :: k,l,m,Nloc,NbrOfSamples,iIntersec,idx +REAL :: SamplePos(3) +REAL :: direction(3),subdirection(3),length,sublength +REAL :: RandVal(3) +!--------------------------------------------------------------------------------------------------! +! Calculate the direction and length of the path of the ray through the element +direction(1:3) = IntersectionPos(1:3)-PhotonProps%PhotonPos(1:3) +length = VECNORM(direction(1:3)) + +! Check primary or secondary direction +IF(DOT_PRODUCT(PhotonDir,Ray%Direction).GT.0.0)THEN + ! 1st energy direction + idx = 1 +ELSE + ! 2nd energy direction + idx = 2 + RayElemPassedEnergy(3:5,GlobalElemID) = RayElemPassedEnergy(3:5,GlobalElemID) + PhotonDir(1:3) + RayElemPassedEnergy(6,GlobalElemID) = RayElemPassedEnergy(6,GlobalElemID) + 1.0 +END IF +RayElemPassedEnergy(idx,GlobalElemID) = RayElemPassedEnergy(idx,GlobalElemID) + PhotonProps%PhotonEnergy * length + +! High-order sampling: Use nearest Gauss point (NGP) from PIC deposition +Nloc = N_DG_Ray(GlobalElemID) + +! Loop over number of sub-samples +NbrOfSamples = MAX(30,(Nloc+1)**2) ! Nloc+1 ! must be at least 3 for this sampling method (one point between the two intersections of the element)! +subdirection(1:3) = direction(1:3)/REAL(NbrOfSamples-1) +sublength = VECNORM(subdirection(1:3)) +! Loop over the number of sub lengths and assign them to the nearest DOF. Choose the intersection points at random to prevent artifacts +IF(ABS(direction(3)).GT.1e6*(ABS(direction(1))+ABS(direction(2))))THEN + ! only in z-dir + DO iIntersec = 1, NbrOfSamples-1 + CALL RANDOM_NUMBER(RandVal(1)) + SamplePos(1:3) = PhotonProps%PhotonPos(1:3) + (/1.0 , 1.0 , RandVal(1)/) * direction(1:3) + CALL GetNestestDOFInRefElem(Nloc,SamplePos(1:3),GlobalElemID,k,l,m) + U_N_Ray(GlobalElemID)%U(idx,k,l,m) = U_N_Ray(GlobalElemID)%U(idx,k,l,m) + sublength*PhotonProps%PhotonEnergy + END DO +ELSE + DO iIntersec = 1, NbrOfSamples-1 + CALL RANDOM_NUMBER(RandVal(1:3)) + SamplePos(1:3) = PhotonProps%PhotonPos(1:3) + RandVal(1:3) * direction(1:3) + CALL GetNestestDOFInRefElem(Nloc,SamplePos(1:3),GlobalElemID,k,l,m) + U_N_Ray(GlobalElemID)%U(idx,k,l,m) = U_N_Ray(GlobalElemID)%U(idx,k,l,m) + sublength*PhotonProps%PhotonEnergy + END DO +END IF ! ABS(direction(3).GT.1e6*(ABS(direction(1))+ABS(direction(2)))) +PhotonProps%PhotonPos(1:3) = IntersectionPos(1:3) + +! Store intersection point as new starting point +PhotonProps%PhotonPos(1:3) = IntersectionPos(1:3) + +END SUBROUTINE CalcAbsorptionRayTrace + + +!=================================================================================================================================== +!> Find the nearest DOF of a particle position (or sampled particle path coordinate) and return k,l,m +!=================================================================================================================================== +SUBROUTINE GetNestestDOFInRefElem(Nloc,SamplePos,GlobalElemID,k,l,m) +! MODULES +USE MOD_globals +USE MOD_Eval_xyz ,ONLY: GetPositionInRefElem +USE MOD_RayTracing_Vars ,ONLY: N_Inter_Ray +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------! +! INPUT / OUTPUT VARIABLES +REAL,INTENT(IN) :: SamplePos(1:3) +INTEGER,INTENT(IN) :: Nloc +INTEGER,INTENT(IN) :: GlobalElemID +INTEGER,INTENT(OUT) :: k,l,m +!INTEGER :: kOld,lOld,mOld +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: IntersectionPosRef(3) +!INTEGER :: ii,a,b +!=================================================================================================================================== +! OLD METHOD FROM NEAREST GAUSS POINT + +!IF(MOD(Nloc,2).EQ.0) THEN +! a = Nloc/2 +! b = a +!ELSE +! a = (Nloc+1)/2 +! b = a-1 +!END IF +! +!! Get position in reference element +!CALL GetPositionInRefElem(SamplePos(1:3),IntersectionPosRef(1:3),GlobalElemID) +! +!k = a +!DO ii = 0,b-1 +! IF(ABS(IntersectionPosRef(1)).GE.N_Inter_Ray(Nloc)%GaussBorder(Nloc-ii))THEN +! k = Nloc-ii +! EXIT +! END IF +!END DO +!k = NINT((Nloc+SIGN(2.0*k-Nloc,IntersectionPosRef(1)))/2) +!!! y-direction +!l = a +!DO ii = 0,b-1 +! IF(ABS(IntersectionPosRef(2)).GE.N_Inter_Ray(Nloc)%GaussBorder(Nloc-ii))THEN +! l = Nloc-ii +! EXIT +! END IF +!END DO +!l = NINT((Nloc+SIGN(2.0*l-Nloc,IntersectionPosRef(2)))/2) +!!! z-direction +!m = a +!DO ii = 0,b-1 +! IF(ABS(IntersectionPosRef(3)).GE.N_Inter_Ray(Nloc)%GaussBorder(Nloc-ii))THEN +! m = Nloc-ii +! EXIT +! END IF +!END DO +!m = NINT((Nloc+SIGN(2.0*m-Nloc,IntersectionPosRef(3)))/2) +! +!kOld = k +!lOld = l +!mOld = m + +! Get reference position +CALL GetPositionInRefElem(SamplePos(1:3),IntersectionPosRef(1:3),GlobalElemID) + +k = MINLOC(ABS(N_Inter_Ray(Nloc)%xGP(:) - IntersectionPosRef(1)),DIM=1) - 1 +l = MINLOC(ABS(N_Inter_Ray(Nloc)%xGP(:) - IntersectionPosRef(2)),DIM=1) - 1 +m = MINLOC(ABS(N_Inter_Ray(Nloc)%xGP(:) - IntersectionPosRef(3)),DIM=1) - 1 +!IPWRITE(UNIT_StdOut,*) "Nloc =", Nloc +!IPWRITE(UNIT_StdOut,*) "N_Inter_Ray(Nloc)%xGP(:) =", N_Inter_Ray(Nloc)%xGP(:) +!IPWRITE(UNIT_StdOut,*) "IntersectionPosRef =", IntersectionPosRef +! +!IF(kOld.ne.k .or. lOld.ne.l .or. mOld.ne.m)THEN +! write(*,*) "" +! IPWRITE(UNIT_StdOut , *) "k , l , m =" , k , l , m +! IPWRITE(UNIT_StdOut , *) "kOld , lOld , mOld =" , kOld , lOld , mOld +! CALL abort(__STAMP__,'not equal!') +!END IF ! kOld.eq.k .or. lOld.ne.l .or. mOld.ne.m +! +! IPWRITE(UNIT_StdOut , *) "k , l , m =" , k , l , m +! !IF(myrank.eq.0) read*; CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) + +END SUBROUTINE GetNestestDOFInRefElem + + +!=================================================================================================================================== +!> Calculates absorbed energy of photons along their paths stochastically +!=================================================================================================================================== +SUBROUTINE CalcAbsoprtionMC(IntersectionPos,Element, DONE) +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +USE MOD_RadiationTrans_Vars ,ONLY: RadiationElemAbsEnergy +USE MOD_Radiation_Vars ,ONLY: Radiation_Absorption_spec,Radiation_Absorption_SpecPercent +USE MOD_RadiationTrans_Vars ,ONLY: RadiationElemAbsEnergySpec +!--------------------------------------------------------------------------------------------------! +IMPLICIT NONE +!--------------------------------------------------------------------------------------------------! +! INPUT / OUTPUT VARIABLES +INTEGER, INTENT(IN) :: Element +REAL, INTENT(IN) :: IntersectionPos(3) +LOGICAL, INTENT(OUT) :: DONE +! LOCAL VARIABLES +!--------------------------------------------------------------------------------------------------! +REAL :: iRan, DistanceVec(3), Distance, opticalPath +!--------------------------------------------------------------------------------------------------! +IF ((Radiation_Absorption_Spec(PhotonProps%WaveLength,Element).GT.0.0)& + .AND.(SUM(Radiation_Absorption_SpecPercent(PhotonProps%WaveLength,:,Element)).GT.0.0)) THEN + DistanceVec(1:3) = PhotonProps%PhotonPos(1:3) - IntersectionPos(1:3) + Distance = SQRT(DistanceVec(1)*DistanceVec(1) + DistanceVec(2)*DistanceVec(2) + DistanceVec(3)*DistanceVec(3)) + CALL RANDOM_NUMBER(iRan) + opticalPath = Distance*Radiation_Absorption_Spec(PhotonProps%WaveLength,Element) + IF (-LOG(iRan).LT.opticalPath) THEN + RadiationElemAbsEnergySpec(:,Element) = RadiationElemAbsEnergySpec(:,Element) & + + PhotonProps%PhotonEnergy*(REAL(Radiation_Absorption_SpecPercent(PhotonProps%WaveLength,:,Element))& + /SUM(REAL(Radiation_Absorption_SpecPercent(PhotonProps%WaveLength,:,Element)))) + DONE = .TRUE. + ELSE + PhotonProps%PhotonPos(1:3) = IntersectionPos(1:3) + END IF +ELSE + PhotonProps%PhotonPos(1:3) = IntersectionPos(1:3) +END IF +RadiationElemAbsEnergy(1,Element) = RadiationElemAbsEnergy(1,Element) + opticalPath +RadiationElemAbsEnergy(2,Element) = RadiationElemAbsEnergy(2,Element) + 1.0 + +END SUBROUTINE CalcAbsoprtionMC + + +!=================================================================================================================================== +!> Calculates absorbed energy of photons along their paths analytically +!=================================================================================================================================== +SUBROUTINE CalcAbsoprtionAnalytic(IntersectionPos,Element, DONE) +USE MOD_Globals +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +USE MOD_RadiationTrans_Vars ,ONLY: RadiationElemAbsEnergy, RadiationElemAbsEnergySpec +USE MOD_Radiation_Vars ,ONLY: Radiation_Absorption_spec, Radiation_Absorption_SpecPercent +!--------------------------------------------------------------------------------------------------! +! INPUT / OUTPUT VARIABLES +!--------------------------------------------------------------------------------------------------! +! argument list declaration +INTEGER, INTENT(IN) :: Element +REAL, INTENT(IN) :: IntersectionPos(3) +LOGICAL, INTENT(INOUT) :: DONE +! LOCAL VARIABLES +!--------------------------------------------------------------------------------------------------! +REAL :: DistanceVec(3), Distance, LostEnergy, opticalPath +!--------------------------------------------------------------------------------------------------! +IF ((Radiation_Absorption_Spec(PhotonProps%WaveLength,Element).GT.0.0)& + .AND.(SUM(Radiation_Absorption_SpecPercent(PhotonProps%WaveLength,:,Element)).GT.0)) THEN + DistanceVec(1:3) = PhotonProps%PhotonPos(1:3) - IntersectionPos(1:3) + Distance = SQRT(DistanceVec(1)*DistanceVec(1) + DistanceVec(2)*DistanceVec(2) + DistanceVec(3)*DistanceVec(3)) + opticalPath = Distance*Radiation_Absorption_Spec(PhotonProps%WaveLength,Element) + IF (CHECKEXP(opticalPath)) THEN + LostEnergy = PhotonProps%PhotonEnergy*(1.-EXP(-opticalPath)) + ELSE + LostEnergy = PhotonProps%PhotonEnergy + DONE = .TRUE. + END IF + IF (SUM(REAL(Radiation_Absorption_SpecPercent(PhotonProps%WaveLength,:,Element))).EQ.0.0) THEN + print*,'arg',Element,PhotonProps%WaveLength, Radiation_Absorption_Spec(PhotonProps%WaveLength,Element) + print*, 'percent', Radiation_Absorption_SpecPercent(PhotonProps%WaveLength,:,Element) + END IF + PhotonProps%PhotonEnergy = PhotonProps%PhotonEnergy - LostEnergy + RadiationElemAbsEnergySpec(:,Element) = RadiationElemAbsEnergySpec(:,Element) & + + LostEnergy*(REAL(Radiation_Absorption_SpecPercent(PhotonProps%WaveLength,:,Element))& + /SUM(REAL(Radiation_Absorption_SpecPercent(PhotonProps%WaveLength,:,Element)))) +ELSE + opticalPath = 0.0 +END IF +! IF (PhotonProps%PhotonEnergy.LE.(RadTrans%GlobalRadiationPower/(1000.*RadTrans%GlobalPhotonNum))) THEN +! DONE = .TRUE. +! ELSE + +! END IF +PhotonProps%PhotonPos(1:3) = IntersectionPos(1:3) +RadiationElemAbsEnergy(1,Element) = RadiationElemAbsEnergy(1,Element) + opticalPath +RadiationElemAbsEnergy(2,Element) = RadiationElemAbsEnergy(2,Element) + 1.0 + +END SUBROUTINE CalcAbsoprtionAnalytic + + +!=================================================================================================================================== +!> Calculates absorbed energy of photons along their paths +!=================================================================================================================================== +SUBROUTINE CalcAbsoprtion(IntersectionPos, Element, DONE, before) +USE MOD_Globals +USE MOD_RadiationTrans_Vars ,ONLY: RadiationAbsorptionModel +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +!--------------------------------------------------------------------------------------------------! +IMPLICIT NONE +!--------------------------------------------------------------------------------------------------! +! argument list declaration +INTEGER, INTENT(IN) :: Element +REAL, INTENT(IN) :: IntersectionPos(3) +LOGICAL, INTENT(INOUT) :: DONE +LOGICAL, INTENT(IN), OPTIONAL :: before !> before=T (before reflection), before=F (after reflection), before=NOT PRESENT (volume) +! Local variable declaration +!--------------------------------------------------------------------------------------------------! +IF (RadiationAbsorptionModel.EQ.0) THEN + ! For ray tracing, check if routine is called be + IF(PRESENT(before))THEN + IF(before)THEN + ! Before reflection: Nothing to do as it is not yet known if the ray is absorbed at the surface + RETURN + ELSE + ! After reflection: Use old or new ray direction depending on whether the ray was absorbed + IF(DONE)THEN + ! Ray was absorbed at the wall + CALL CalcAbsorptionRayTrace(IntersectionPos, Element,PhotonProps%PhotonDirectionBeforeReflection) + ELSE + ! Ray was reflected at the wall + ! TODO: Not sure which ray vector should be used + !CALL CalcAbsorptionRayTrace(Element,PhotonProps%PhotonDirection) + CALL CalcAbsorptionRayTrace(IntersectionPos, Element,PhotonProps%PhotonDirectionBeforeReflection) + END IF ! DONE + END IF ! before + ELSE + CALL CalcAbsorptionRayTrace(IntersectionPos, Element,PhotonProps%PhotonDirection) + END IF ! PRESENT(before) +ELSEIF (RadiationAbsorptionModel.EQ.1) THEN + CALL CalcAbsoprtionAnalytic(IntersectionPos,Element, DONE) +ELSEIF (RadiationAbsorptionModel.EQ.2) THEN + CALL CalcAbsoprtionMC(IntersectionPos,Element, DONE) +ELSE + CALL Abort(__STAMP__,'AbsorptionModel must be 1 or 2!') +END IF + +END SUBROUTINE CalcAbsoprtion + + +!=================================================================================================================================== +!> Determines velocity vectors of photons after a perfect reflection at a boundary +!=================================================================================================================================== +SUBROUTINE PerfectPhotonReflection(iLocSide,Element,TriNum, IntersectionPos, IntersecAlreadyCalc) +USE MOD_Particle_Mesh_Vars ,ONLY: NodeCoords_Shared, ElemSideNodeID_Shared +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +!--------------------------------------------------------------------------------------------------! +IMPLICIT NONE +!--------------------------------------------------------------------------------------------------! +! argument list declaration +INTEGER,INTENT(IN) :: iLocSide +INTEGER,INTENT(IN) :: Element +INTEGER,INTENT(IN) :: TriNum +REAL, INTENT(INOUT) :: IntersectionPos(1:3) +LOGICAL, INTENT(IN) :: IntersecAlreadyCalc +! Local variable declaration +INTEGER :: CNElemID +INTEGER :: Node1, Node2 +REAL :: PoldX, PoldY, PoldZ, nx, ny, nz, nVal +REAL :: xNod, yNod, zNod +REAL :: VelX, VelY, VelZ +REAL :: Vector1(1:3), Vector2(1:3), POI_fak, ProjVel +!--------------------------------------------------------------------------------------------------! +!--------------------------------------------------------------------------------------------------! + +CNElemID = GetCNElemID(Element) +PoldX = PhotonProps%PhotonLastPos(1) +PoldY = PhotonProps%PhotonLastPos(2) +PoldZ = PhotonProps%PhotonLastPos(3) + +VelX = PhotonProps%PhotonDirection(1) +VelY = PhotonProps%PhotonDirection(2) +VelZ = PhotonProps%PhotonDirection(3) + +xNod = NodeCoords_Shared(1,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +yNod = NodeCoords_Shared(2,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +zNod = NodeCoords_Shared(3,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) + +!---- Calculate normal vector: + +Node1 = TriNum+1 ! normal = cross product of 1-2 and 1-3 for first triangle +Node2 = TriNum+2 ! and 1-3 and 1-4 for second triangle + +Vector1(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - xNod +Vector1(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - yNod +Vector1(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - zNod + +Vector2(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - xNod +Vector2(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - yNod +Vector2(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - zNod + +nx = Vector1(2) * Vector2(3) - Vector1(3) * Vector2(2) +ny = Vector1(3) * Vector2(1) - Vector1(1) * Vector2(3) +nz = Vector1(1) * Vector2(2) - Vector1(2) * Vector2(1) + +nVal = SQRT(nx*nx + ny*ny + nz*nz) + +nx = nx/nVal +ny = ny/nVal +nz = nz/nVal + +!---- Calculate Point of Intersection (POI) +IF (.NOT.IntersecAlreadyCalc) THEN + POI_fak = (Vector2(2)*(Vector1(1)*(zNod-PoldZ)+Vector1(3)*(PoldX-xNod)) & + +Vector1(2)*(Vector2(1)*(PoldZ-zNod)+Vector2(3)*(xNod-PoldX)) & + +yNod*(Vector1(3)*Vector2(1)-Vector1(1)*Vector2(3)) & + +PoldY*(Vector1(1)*Vector2(3)-Vector1(3)*Vector2(1))) & + /(Vector1(2)*(Vector2(3)*VelX-Vector2(1)*VelZ) & + + Vector2(2)*(Vector1(1)*VelZ-Vector1(3)*VelX) & + + VelY*(Vector1(3)*Vector2(1)-Vector1(1)*Vector2(3))) + + IntersectionPos(1) = PoldX + POI_fak * VelX + IntersectionPos(2) = PoldY + POI_fak * VelY + IntersectionPos(3) = PoldZ + POI_fak * VelZ +END IF + +!---- Calculate new velocity vector +ProjVel = nx*PhotonProps%PhotonDirection(1)+ny*PhotonProps%PhotonDirection(2) & + +nz*PhotonProps%PhotonDirection(3) +VelX=PhotonProps%PhotonDirection(1)-2.*ProjVel*nx +VelY=PhotonProps%PhotonDirection(2)-2.*ProjVel*ny +VelZ=PhotonProps%PhotonDirection(3)-2.*ProjVel*nz + +!---- Assign new values to "old" variables to continue loop + +PhotonProps%PhotonLastPos(1) = IntersectionPos(1) +PhotonProps%PhotonLastPos(2) = IntersectionPos(2) +PhotonProps%PhotonLastPos(3) = IntersectionPos(3) + +PhotonProps%PhotonDirection(1) = VelX +PhotonProps%PhotonDirection(2) = VelY +PhotonProps%PhotonDirection(3) = VelZ +RETURN +END SUBROUTINE PerfectPhotonReflection + + +SUBROUTINE PerfectPhotonReflection2D(iLocSide,Element, IntersectionPos) +!--------------------------------------------------------------------------------------------------! +!Based on PerfectReflection3D +!--------------------------------------------------------------------------------------------------! +USE MOD_Particle_Mesh_Vars ,ONLY: SideNormalEdge2D_Shared +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +!--------------------------------------------------------------------------------------------------! +IMPLICIT NONE +!--------------------------------------------------------------------------------------------------! +! argument list declaration +INTEGER,INTENT(IN) :: iLocSide +INTEGER,INTENT(IN) :: Element +REAL, INTENT(INOUT) :: IntersectionPos(1:3) +! Local variable declaration +INTEGER :: CNElemID +REAL :: nx, ny, nz, nValIntersec +REAL :: VelX, VelY, VelZ +REAL :: ProjVel +!--------------------------------------------------------------------------------------------------! +!--------------------------------------------------------------------------------------------------! +CNElemID = GetCNElemID(Element) + +nx = SideNormalEdge2D_Shared(1,iLocSide, CNElemID) +nValIntersec = SQRT(IntersectionPos(2)*IntersectionPos(2) + IntersectionPos(3)*IntersectionPos(3)) +ny = IntersectionPos(2)/nValIntersec * SideNormalEdge2D_Shared(2,iLocSide, CNElemID) +nz = IntersectionPos(3)/nValIntersec * SideNormalEdge2D_Shared(2,iLocSide, CNElemID) + +!---- Calculate new velocity vector +ProjVel = nx*PhotonProps%PhotonDirection(1)+ny*PhotonProps%PhotonDirection(2) & + +nz*PhotonProps%PhotonDirection(3) +VelX=PhotonProps%PhotonDirection(1)-2.*ProjVel*nx +VelY=PhotonProps%PhotonDirection(2)-2.*ProjVel*ny +VelZ=PhotonProps%PhotonDirection(3)-2.*ProjVel*nz + +!---- Assign new values to "old" variables to continue loop + +PhotonProps%PhotonLastPos(1) = IntersectionPos(1) +PhotonProps%PhotonLastPos(2) = IntersectionPos(2) +PhotonProps%PhotonLastPos(3) = IntersectionPos(3) + +PhotonProps%PhotonDirection(1) = VelX +PhotonProps%PhotonDirection(2) = VelY +PhotonProps%PhotonDirection(3) = VelZ +END SUBROUTINE PerfectPhotonReflection2D + + +SUBROUTINE DiffusePhotonReflection(iLocSide,Element,TriNum, IntersectionPos, IntersecAlreadyCalc) +!--------------------------------------------------------------------------------------------------! +!Based on PerfectReflection3D +!--------------------------------------------------------------------------------------------------! +USE MOD_Particle_Mesh_Vars ,ONLY: ElemSideNodeID_Shared, NodeCoords_Shared +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +USE Ziggurat +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +!--------------------------------------------------------------------------------------------------! +IMPLICIT NONE +!--------------------------------------------------------------------------------------------------! +! argument list declaration +INTEGER,INTENT(IN) :: iLocSide +INTEGER,INTENT(IN) :: Element +INTEGER,INTENT(IN) :: TriNum +REAL, INTENT(INOUT) :: IntersectionPos(1:3) +LOGICAL, INTENT(IN) :: IntersecAlreadyCalc +! Local variable declaration +INTEGER :: CNElemID +INTEGER :: Node1, Node2 +REAL :: PoldX, PoldY, PoldZ, nx, ny, nz, nVal +REAL :: xNod, yNod, zNod, VecX, VecY, VecZ +REAL :: VelX, VelY, VelZ, VeloCx, VeloCy, VeloCz, NormVec, RanNum +REAL :: Vector1(1:3), Vector2(1:3), POI_fak +!--------------------------------------------------------------------------------------------------! +!--------------------------------------------------------------------------------------------------! +CNElemID = GetCNElemID(Element) +PoldX = PhotonProps%PhotonLastPos(1) +PoldY = PhotonProps%PhotonLastPos(2) +PoldZ = PhotonProps%PhotonLastPos(3) + +VelX = PhotonProps%PhotonDirection(1) +VelY = PhotonProps%PhotonDirection(2) +VelZ = PhotonProps%PhotonDirection(3) + +xNod = NodeCoords_Shared(1,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +yNod = NodeCoords_Shared(2,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +zNod = NodeCoords_Shared(3,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) + +!---- Calculate normal vector: + +Node1 = TriNum+1 ! normal = cross product of 1-2 and 1-3 for first triangle +Node2 = TriNum+2 ! and 1-3 and 1-4 for second triangle + +Vector1(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - xNod +Vector1(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - yNod +Vector1(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - zNod + +Vector2(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - xNod +Vector2(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - yNod +Vector2(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - zNod + +nx = Vector1(2) * Vector2(3) - Vector1(3) * Vector2(2) +ny = Vector1(3) * Vector2(1) - Vector1(1) * Vector2(3) +nz = Vector1(1) * Vector2(2) - Vector1(2) * Vector2(1) + +nVal = SQRT(nx*nx + ny*ny + nz*nz) + +nx = nx/nVal +ny = ny/nVal +nz = nz/nVal + +!---- Calculate Point of Intersection (POI) +!---- Calculate Point of Intersection (POI) +IF (.NOT.IntersecAlreadyCalc) THEN + POI_fak = (Vector2(2)*(Vector1(1)*(zNod-PoldZ)+Vector1(3)*(PoldX-xNod)) & + +Vector1(2)*(Vector2(1)*(PoldZ-zNod)+Vector2(3)*(xNod-PoldX)) & + +yNod*(Vector1(3)*Vector2(1)-Vector1(1)*Vector2(3)) & + +PoldY*(Vector1(1)*Vector2(3)-Vector1(3)*Vector2(1))) & + /(Vector1(2)*(Vector2(3)*VelX-Vector2(1)*VelZ) & + + Vector2(2)*(Vector1(1)*VelZ-Vector1(3)*VelX) & + + VelY*(Vector1(3)*Vector2(1)-Vector1(1)*Vector2(3))) + + IntersectionPos(1) = PoldX + POI_fak * VelX + IntersectionPos(2) = PoldY + POI_fak * VelY + IntersectionPos(3) = PoldZ + POI_fak * VelZ +END IF +!---- Calculate new velocity vector (Extended Maxwellian Model) + +VeloCx = rnor() !normal distri +VeloCy = rnor() !normal distri +CALL RANDOM_NUMBER(RanNum) +VeloCz = SQRT(-2.*LOG(RanNum)) ! rayleigh distri + +!---- Transformation local distribution -> global coordinates +VecX = Vector1(1) / SQRT( Vector1(1)**2 + Vector1(2)**2 + Vector1(3)**2 ) +VecY = Vector1(2) / SQRT( Vector1(1)**2 + Vector1(2)**2 + Vector1(3)**2 ) +VecZ = Vector1(3) / SQRT( Vector1(1)**2 + Vector1(2)**2 + Vector1(3)**2 ) + +VelX = VecX*VeloCx + (nz*VecY-ny*VecZ)*VeloCy - nx*VeloCz +VelY = VecY*VeloCx + (nx*VecZ-nz*VecX)*VeloCy - ny*VeloCz +VelZ = VecZ*VeloCx + (ny*VecX-nx*VecY)*VeloCy - nz*VeloCz +!---- Assign new values to "old" variables to continue loop + +PhotonProps%PhotonLastPos(1) = IntersectionPos(1) +PhotonProps%PhotonLastPos(2) = IntersectionPos(2) +PhotonProps%PhotonLastPos(3) = IntersectionPos(3) + +!---- saving new particle velocity +NormVec = SQRT(VelX*VelX + VelY*VelY + VelZ*VelZ) +PhotonProps%PhotonDirection(1) = VelX / NormVec +PhotonProps%PhotonDirection(2) = VelY / NormVec +PhotonProps%PhotonDirection(3) = VelZ / NormVec + +RETURN +END SUBROUTINE DiffusePhotonReflection + + +SUBROUTINE DiffusePhotonReflection2D(iLocSide,Element, IntersectionPos) +!--------------------------------------------------------------------------------------------------! +!Based on PerfectReflection3D +!--------------------------------------------------------------------------------------------------! +USE MOD_Particle_Mesh_Vars ,ONLY: SideNormalEdge2D_Shared +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +USE Ziggurat +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +!--------------------------------------------------------------------------------------------------! +IMPLICIT NONE +!--------------------------------------------------------------------------------------------------! +! argument list declaration +INTEGER,INTENT(IN) :: iLocSide +INTEGER,INTENT(IN) :: Element +REAL, INTENT(IN) :: IntersectionPos(1:3) +! Local variable declaration +INTEGER :: CNElemID +REAL :: nx, ny, nz, nValIntersec, VecX, VecY, VecZ +REAL :: VelX, VelY, VelZ, VeloCx, VeloCy, VeloCz, NormVec, RanNum +!--------------------------------------------------------------------------------------------------! +!--------------------------------------------------------------------------------------------------! +CNElemID = GetCNElemID(Element) +nx = SideNormalEdge2D_Shared(1,iLocSide, CNElemID) +nValIntersec = SQRT(IntersectionPos(2)*IntersectionPos(2) + IntersectionPos(3)*IntersectionPos(3)) +ny = IntersectionPos(2)/nValIntersec * SideNormalEdge2D_Shared(2,iLocSide, CNElemID) +nz = IntersectionPos(3)/nValIntersec * SideNormalEdge2D_Shared(2,iLocSide, CNElemID) + +VecX = SideNormalEdge2D_Shared(3,iLocSide, CNElemID) +VecY = IntersectionPos(2)/nValIntersec * SideNormalEdge2D_Shared(4,iLocSide, CNElemID) +VecZ = IntersectionPos(3)/nValIntersec * SideNormalEdge2D_Shared(4,iLocSide, CNElemID) +!---- Calculate new velocity vector (Extended Maxwellian Model) + +VeloCx = rnor() !normal distri +VeloCy = rnor() !normal distri +CALL RANDOM_NUMBER(RanNum) +VeloCz = SQRT(-2.*LOG(RanNum)) ! rayleigh distri + +VelX = VecX*VeloCx + (nz*VecY-ny*VecZ)*VeloCy - nx*VeloCz +VelY = VecY*VeloCx + (nx*VecZ-nz*VecX)*VeloCy - ny*VeloCz +VelZ = VecZ*VeloCx + (ny*VecX-nx*VecY)*VeloCy - nz*VeloCz +!---- Assign new values to "old" variables to continue loop + +PhotonProps%PhotonLastPos(1) = IntersectionPos(1) +PhotonProps%PhotonLastPos(2) = IntersectionPos(2) +PhotonProps%PhotonLastPos(3) = IntersectionPos(3) + +!---- saving new particle velocity +NormVec = SQRT(VelX*VelX + VelY*VelY + VelZ*VelZ) +PhotonProps%PhotonDirection(1) = VelX / NormVec +PhotonProps%PhotonDirection(2) = VelY / NormVec +PhotonProps%PhotonDirection(3) = VelZ / NormVec + +END SUBROUTINE DiffusePhotonReflection2D + + +SUBROUTINE PeriodicPhotonBC(iLocSide, Element, TriNum, IntersectionPos, IntersecAlreadyCalc, SideID) +!----------------------------------------------------------------------------------------------------------------------------------! +! Computes the periodic movement of a photon and updates PhotonLastPos, PhotonPos and IntersectionPos to the periodically moves +! location +!----------------------------------------------------------------------------------------------------------------------------------! +! MODULES ! +!----------------------------------------------------------------------------------------------------------------------------------! +USE MOD_Globals +USE MOD_Particle_Mesh_Vars ,ONLY: ElemSideNodeID_Shared, NodeCoords_Shared +USE MOD_Mesh_Vars ,ONLY: BoundaryType +USE MOD_Particle_Mesh_Vars ,ONLY: GEO +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +!USE MOD_Particle_Tracking_Vars ,ONLY: TrackInfo +USE MOD_Particle_Mesh_Vars ,ONLY: SideInfo_Shared +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------! +! INPUT VARIABLES +INTEGER,INTENT(IN) :: iLocSide +INTEGER,INTENT(IN) :: TriNum +INTEGER,INTENT(IN) :: SideID +LOGICAL,INTENT(IN) :: IntersecAlreadyCalc +!----------------------------------------------------------------------------------------------------------------------------------! +! OUTPUT VARIABLES +INTEGER,INTENT(INOUT) :: Element +REAL, INTENT(INOUT) :: IntersectionPos(1:3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: PVID +!INTEGER :: moved(2),locSideID +! Local variable declaration +INTEGER :: CNElemID +INTEGER :: Node1, Node2 +REAL :: PoldX, PoldY, PoldZ +REAL :: xNod, yNod, zNod +REAL :: VelX, VelY, VelZ +REAL :: Vector1(1:3), Vector2(1:3), POI_fak +!=================================================================================================================================== +CNElemID = GetCNElemID(Element) +PoldX = PhotonProps%PhotonLastPos(1) +PoldY = PhotonProps%PhotonLastPos(2) +PoldZ = PhotonProps%PhotonLastPos(3) + +VelX = PhotonProps%PhotonDirection(1) +VelY = PhotonProps%PhotonDirection(2) +VelZ = PhotonProps%PhotonDirection(3) + +xNod = NodeCoords_Shared(1,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +yNod = NodeCoords_Shared(2,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) +zNod = NodeCoords_Shared(3,ElemSideNodeID_Shared(1,iLocSide,CNElemID)+1) + +!---- Calculate normal vector: + +Node1 = TriNum+1 ! normal = cross product of 1-2 and 1-3 for first triangle +Node2 = TriNum+2 ! and 1-3 and 1-4 for second triangle + +Vector1(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - xNod +Vector1(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - yNod +Vector1(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(Node1,iLocSide,CNElemID)+1) - zNod + +Vector2(1) = NodeCoords_Shared(1,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - xNod +Vector2(2) = NodeCoords_Shared(2,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - yNod +Vector2(3) = NodeCoords_Shared(3,ElemSideNodeID_Shared(Node2,iLocSide,CNElemID)+1) - zNod + +!---- Calculate Point of Intersection (POI) +IF (.NOT.IntersecAlreadyCalc) THEN + POI_fak = (Vector2(2)*(Vector1(1)*(zNod-PoldZ)+Vector1(3)*(PoldX-xNod)) & + +Vector1(2)*(Vector2(1)*(PoldZ-zNod)+Vector2(3)*(xNod-PoldX)) & + +yNod*(Vector1(3)*Vector2(1)-Vector1(1)*Vector2(3)) & + +PoldY*(Vector1(1)*Vector2(3)-Vector1(3)*Vector2(1))) & + /(Vector1(2)*(Vector2(3)*VelX-Vector2(1)*VelZ) & + + Vector2(2)*(Vector1(1)*VelZ-Vector1(3)*VelX) & + + VelY*(Vector1(3)*Vector2(1)-Vector1(1)*Vector2(3))) + + IntersectionPos(1) = PoldX + POI_fak * VelX + IntersectionPos(2) = PoldY + POI_fak * VelY + IntersectionPos(3) = PoldZ + POI_fak * VelZ +END IF + +! Set last particle position on face +PhotonProps%PhotonLastPos = IntersectionPos +! Perform the periodic movement +PVID = BoundaryType(SideInfo_Shared(SIDE_BCID,SideID),BC_ALPHA) +PhotonProps%PhotonLastPos = PhotonProps%PhotonLastPos + SIGN( GEO%PeriodicVectors(1:3,ABS(PVID)),REAL(PVID)) +! Update particle positon after periodic BC +!PartState(1:3,PartID) = PhotonProps%PhotonLastPos + (TrackInfo%lengthPartTrajectory-TrackInfo%alpha)*TrackInfo%PartTrajectory +!TrackInfo%lengthPartTrajectory = TrackInfo%lengthPartTrajectory - TrackInfo%alpha + +! refmapping and tracing +! Move particle from old element to new element +Element = SideInfo_Shared(SIDE_NBELEMID,SideID) + +! Periodic movement the intersection point as it will be considered the starting point in the next iteration +IntersectionPos = PhotonProps%PhotonLastPos + +! Periodic movement the photon position +PhotonProps%PhotonPos = PhotonProps%PhotonLastPos + +END SUBROUTINE PeriodicPhotonBC + + +!=================================================================================================================================== +!> Photon interactions with walls: +!> Compare random number with photon accommodation and absorb/reflect depending on the outcome +!> +!> ForceWallSample (OPTIONAL): When true, the sampling is performed independent of the actual absorption/reflection outcome +!=================================================================================================================================== +SUBROUTINE CalcWallAbsoprtion(IntersectionPos, GlobSideID, DONE, ForceWallSample) +USE MOD_Globals ,ONLY: VECNORM +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps,PhotonSurfSideSamplingMidPoints +USE MOD_Particle_Boundary_Vars ,ONLY: PartBound, GlobalSide2SurfSide +USE MOD_Particle_Mesh_Vars ,ONLY: SideInfo_Shared +#if USE_MPI +USE MOD_Photon_TrackingVars ,ONLY: PhotonSampWallProc +#else +USE MOD_Photon_TrackingVars ,ONLY: PhotonSampWall +#endif /*USE_MPI*/ +USE MOD_RayTracing_Vars ,ONLY: Ray +!--------------------------------------------------------------------------------------------------! +IMPLICIT NONE +!--------------------------------------------------------------------------------------------------! +! argument list declaration +REAL, INTENT(IN) :: IntersectionPos(3) +INTEGER, INTENT(IN) :: GlobSideID +LOGICAL, INTENT(OUT) :: DONE +LOGICAL, INTENT(IN), OPTIONAL :: ForceWallSample !> +! Local variable declaration +!--------------------------------------------------------------------------------------------------! +REAL :: iRan,PhotonEnACC,distance,distanceMin +INTEGER :: SurfSideID,p,q,pp,qq +LOGICAL :: ForceWallSampleLoc +!--------------------------------------------------------------------------------------------------! +#if USE_MPI +ASSOCIATE( PhotonSampWall => PhotonSampWallProc ) +#endif /*USE_MPI*/ +SurfSideID = GlobalSide2SurfSide(SURF_SIDEID,GlobSideID) +! Check if photon is to be added to PhotonSampWall independent of the actual absorption/reflection +IF(PRESENT(ForceWallSample))THEN + ForceWallSampleLoc = ForceWallSample + ! Sample impact + IF(ForceWallSampleLoc)THEN + IF(Ray%nSurfSample.GT.1)THEN + distanceMin = HUGE(1.) + DO pp = 1, Ray%nSurfSample + DO qq = 1, Ray%nSurfSample + distance = VECNORM(IntersectionPos(1:3) - PhotonSurfSideSamplingMidPoints(1:3,pp,qq,SurfSideID)) + IF(distance.LT.distanceMin)THEN + p = pp + q = qq + distanceMin = distance + END IF ! distance.LT.distanceMin + END DO ! q = 1, Ray%nSurfSample + END DO ! p = 1, Ray%nSurfSample + PhotonSampWall(1,p,q,SurfSideID) = PhotonSampWall(1,p,q,SurfSideID) + 1.0 + PhotonSampWall(2,p,q,SurfSideID) = PhotonSampWall(2,p,q,SurfSideID) + PhotonProps%PhotonEnergy + ELSE + PhotonSampWall(1,1,1,SurfSideID) = PhotonSampWall(1,1,1,SurfSideID) + 1.0 + PhotonSampWall(2,1,1,SurfSideID) = PhotonSampWall(2,1,1,SurfSideID) + PhotonProps%PhotonEnergy + END IF ! Ray%nSurfSample.GT.1 + END IF ! ForceWallSampleLoc +ELSE + ForceWallSampleLoc = .FALSE. +END IF ! PRESENT(ForceWallSample) +DONE = .FALSE. ! initialize +PhotonEnACC = PartBound%PhotonEnACC(PartBound%MapToPartBC(SideInfo_Shared(SIDE_BCID,GlobSideID))) +IF(PhotonEnACC.LE.0.0) RETURN ! Skip sides without absorption (pure reflection) +CALL RANDOM_NUMBER(iRan) +IF (PhotonEnACC.GT.iRan) THEN + DONE = .TRUE. + ! Do not sample twice + IF(.NOT.ForceWallSampleLoc)THEN + IF(Ray%nSurfSample.GT.1)THEN + distanceMin = HUGE(1.) + DO pp = 1, Ray%nSurfSample + DO qq = 1, Ray%nSurfSample + distance = VECNORM(IntersectionPos(1:3) - PhotonSurfSideSamplingMidPoints(1:3,pp,qq,SurfSideID)) + IF(distance.LT.distanceMin)THEN + p = pp + q = qq + END IF ! distance.LT.distanceMin + END DO ! q = 1, Ray%nSurfSample + END DO ! p = 1, Ray%nSurfSample + PhotonSampWall(1,p,q,SurfSideID) = PhotonSampWall(1,p,q,SurfSideID) + 1.0 + PhotonSampWall(2,p,q,SurfSideID) = PhotonSampWall(2,p,q,SurfSideID) + PhotonProps%PhotonEnergy + ELSE + PhotonSampWall(1,1,1,SurfSideID) = PhotonSampWall(1,1,1,SurfSideID) + 1.0 + PhotonSampWall(2,1,1,SurfSideID) = PhotonSampWall(2,1,1,SurfSideID) + PhotonProps%PhotonEnergy + END IF ! Ray%nSurfSample.GT.1 + END IF ! .NOT.ForceWallSampleLoc +END IF +#if USE_MPI +END ASSOCIATE +#endif /*USE_MPI*/ +END SUBROUTINE CalcWallAbsoprtion + + +LOGICAL FUNCTION PointInObsCone(Point) +!=================================================================================================================================== +! Checks if a point is in the opening cone of an external observer +!=================================================================================================================================== +! MODULES + USE MOD_Globals + USE MOD_RadiationTrans_Vars, ONLY: RadObservationPoint +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INOUTPUT VARIABLES +REAL, INTENT(IN) :: Point(3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: ConeDist, ConeRadius, orthoDist +!=================================================================================================================================== +PointInObsCone = .FALSE. +ConeDist = DOT_PRODUCT(Point(1:3) - RadObservationPoint%StartPoint(1:3), RadObservationPoint%ViewDirection(1:3)) +ConeRadius = TAN(RadObservationPoint%AngularAperture/2.) * ConeDist +orthoDist = VECNORM(Point(1:3) - RadObservationPoint%StartPoint(1:3) - ConeDist*RadObservationPoint%ViewDirection(1:3)) +IF (orthoDist.LE.ConeRadius) PointInObsCone = .TRUE. + +END FUNCTION PointInObsCone + + +LOGICAL FUNCTION PhotonIntersectSensor(Point, Direction) +!=================================================================================================================================== +! Checks if the photon's apth intersect with the opening cone of an external observer +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_RadiationTrans_Vars, ONLY: RadObservationPoint +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INOUTPUT VARIABLES +REAL, INTENT(IN) :: Point(3), Direction(3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: projectedDist, DirectionVec(3) +!=================================================================================================================================== +PhotonIntersectSensor = .FALSE. + +projectedDist = DOT_PRODUCT(RadObservationPoint%ViewDirection(1:3), Direction(1:3)) +IF (projectedDist.LT.0.0) THEN + DirectionVec(1:3) = RadObservationPoint%MidPoint(1:3) - Point(1:3) + !distance to travel + projectedDist = DOT_PRODUCT(DirectionVec(1:3), RadObservationPoint%ViewDirection(1:3))/projectedDist + ! actual intersection point + DirectionVec(1:3) = Point(1:3) + projectedDist*Direction(1:3) + !Vector from midpoint of sensor + DirectionVec(1:3) = DirectionVec(1:3) - RadObservationPoint%MidPoint(1:3) + !distance to midpoint + projectedDist = VECNORM(DirectionVec(1:3)) + IF (projectedDist.LE.RadObservationPoint%Diameter/2.) PhotonIntersectSensor = .TRUE. +END IF + +END FUNCTION PhotonIntersectSensor + + +LOGICAL FUNCTION PhotonOnLineOfSight(Direction) +!=================================================================================================================================== +! Checks if a photon is on the simulated line of sight +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_RadiationTrans_Vars, ONLY: RadObservationPoint +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! INOUTPUT VARIABLES +REAL, INTENT(IN) :: Direction(3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: SkalarFactors(3) +INTEGER :: iDir, jDir +!=================================================================================================================================== +PhotonOnLineOfSight = .FALSE. +DO iDir = 1, 3 + IF (Direction(iDir).EQ.0.0) THEN + IF (RadObservationPoint%ViewDirection(iDir).NE.0.0) THEN + RETURN + ELSE + SkalarFactors(iDir) = 0.0 + END IF + ELSE + IF (RadObservationPoint%ViewDirection(iDir).EQ.0.0) THEN + RETURN + ELSE + SkalarFactors(iDir) = Direction(iDir)/ RadObservationPoint%ViewDirection(iDir) + END IF + END IF +END DO +PhotonOnLineOfSight = .TRUE. +DO iDir = 1, 2 + DO jDir = iDir+1 , 3 + IF (SkalarFactors(iDir).EQ.0.0) CYCLE + IF (SkalarFactors(jDir).EQ.0.0) CYCLE + IF (.NOT.ALMOSTEQUAL(SkalarFactors(iDir),SkalarFactors(jDir))) THEN + PhotonOnLineOfSight = .FALSE. + RETURN + END IF + END DO +END DO + +END FUNCTION PhotonOnLineOfSight + +END MODULE MOD_Photon_TrackingTools diff --git a/src/radiation/radiative_transfer/tracking/radtrans_tracking_vars.f90 b/src/radiation/radiative_transfer/tracking/radtrans_tracking_vars.f90 new file mode 100644 index 000000000..0751d3007 --- /dev/null +++ b/src/radiation/radiative_transfer/tracking/radtrans_tracking_vars.f90 @@ -0,0 +1,73 @@ +!================================================================================================================================== +! Copyright (c) 2023 - 2023 Marcel Pfeiffer, Stephen Copplestone +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_Photon_TrackingVars +!=================================================================================================================================== +! Contains the tadiation transport variables +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PUBLIC +SAVE +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL RAY TRACING VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +TYPE tPhotonProps + REAL :: PhotonPos(3) !> + REAL :: PhotonLastPos(3) !> + REAL :: PhotonDirection(3) !> + REAL :: PhotonDirectionBeforeReflection(3) !> + REAL :: PhotonEnergy !> + INTEGER :: ElemID !> + INTEGER :: WaveLength !> +END TYPE + +TYPE (tPhotonProps) :: PhotonProps !> + +REAL,ALLOCPOINT :: PhotonSampWallHDF5(:,:,:,:) +#if USE_MPI +INTEGER :: PhotonSampWallHDF5_Shared_Win +REAL,POINTER :: PhotonSampWallHDF5_Shared(:,:,:,:) +#endif + +REAL,ALLOCPOINT :: PhotonSampWall(:,:,:,:) +REAL,ALLOCATABLE :: PhotonSampWall_loc(:,:,:) + +INTEGER :: PhotonModeBPO !> 0: Output nothing to PartStateBoundary.h5 + !> 1: Output the initial position of the rays and their direction vector + !> 2: Output initial position and all calculated intersection points calculated in radtrans_tracking.f90 +LOGICAL :: UsePhotonTriaTracking !> True/False: Use TriaTracking methods for photon tracking or Bilinear methods (default is True) + +#if USE_MPI +INTEGER :: PhotonSampWall_Shared_Win +REAL,POINTER :: PhotonSampWall_Shared(:,:,:,:) +LOGICAL :: PhotonSampWall_Shared_Win_allocated +REAL,ALLOCATABLE :: PhotonSampWallProc(:,:,:,:) +#endif /*USE_MPI*/ + +REAL,ALLOCPOINT,DIMENSION(:,:,:,:) :: PhotonSurfSideSamplingMidPoints !> Mid point of supersampled surface side +REAL,ALLOCPOINT,DIMENSION(:,:,:) :: PhotonSurfSideArea !> Area of supersampled surface side + +#if USE_MPI +REAL,POINTER,DIMENSION(:,:,:,:) :: PhotonSurfSideSamplingMidPoints_Shared !> Physical coordinate of the center of supersampled surface side +INTEGER :: PhotonSurfSideSamplingMidPoints_Shared_Win +REAL,POINTER,DIMENSION(:,:,:) :: PhotonSurfSideArea_Shared !> Area of supersampled surface side +INTEGER :: PhotonSurfSideArea_Shared_Win +#endif /*USE_MPI*/ + + +CHARACTER(LEN=255) :: RadiationSurfState,RadiationVolState !> Output file names for surface and volume sampling +!=================================================================================================================================== +END MODULE MOD_Photon_TrackingVars diff --git a/src/radiation/ray_tracing/raytrace.f90 b/src/radiation/ray_tracing/raytrace.f90 new file mode 100644 index 000000000..4af20b53f --- /dev/null +++ b/src/radiation/ray_tracing/raytrace.f90 @@ -0,0 +1,817 @@ +!================================================================================================================================== +! Copyright (c) 2018 - 2019 Marcel Pfeiffer +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_RayTracing +!=================================================================================================================================== +! Module for the main radiation transport routines +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE + +INTERFACE RayTracing + MODULE PROCEDURE RayTracing +END INTERFACE + +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! Private Part --------------------------------------------------------------------------------------------------------------------- +! Public Part ---------------------------------------------------------------------------------------------------------------------- +PUBLIC :: RayTracing +PUBLIC :: ReadRayTracingDataFromH5 +!=================================================================================================================================== + +CONTAINS + +!=================================================================================================================================== +!> Main routine for the Radiation Transport +!=================================================================================================================================== +SUBROUTINE RayTracing() +! MODULES +USE MOD_Globals +USE MOD_MPI_Shared_Vars +USE MOD_MPI_Shared +USE MOD_RayTracing_Vars ,ONLY: RayPartBound,NumRays,Ray,RayElemPassedEnergy,RayElemSize,N_DG_Ray_loc +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +USE MOD_Photon_Tracking ,ONLY: PhotonTriaTracking +USE MOD_Mesh_Tools ,ONLY: GetGlobalElemID +USE MOD_Output ,ONLY: PrintStatusLineRadiation +USE MOD_Mesh_Tools ,ONLY: GetCNElemID +USE MOD_part_emission_tools ,ONLY: InsideQuadrilateral +USE MOD_Particle_Boundary_Vars ,ONLY: nComputeNodeSurfTotalSides,PartBound,SurfSide2GlobalSide +USE MOD_Particle_Mesh_Vars ,ONLY: SideInfo_Shared +USE MOD_Particle_Boundary_Tools ,ONLY: StoreBoundaryParticleProperties +USE MOD_Particle_Boundary_Vars ,ONLY: PartStateBoundary,nVarPartStateBoundary +USE MOD_Photon_TrackingOutput ,ONLY: WritePhotonSurfSampleToHDF5,WritePhotonVolSampleToHDF5 +#if USE_MPI +USE MOD_MPI_Shared_Vars +USE MOD_MPI_Shared +USE MOD_Photon_TrackingVars ,ONLY: PhotonSampWall_Shared, PhotonSampWall_Shared_Win,PhotonSampWallProc +USE MOD_Photon_TrackingVars ,ONLY: PhotonSampWall_Shared_Win_allocated +USE MOD_RayTracing_Vars ,ONLY: RayElemPassedEnergy_Shared,RayElemPassedEnergy_Shared_Win +#endif /*USE_MPI*/ +USE MOD_Photon_TrackingVars ,ONLY: PhotonSampWall,PhotonModeBPO +USE MOD_Mesh_Vars ,ONLY: nGlobalElems,nElems +USE MOD_RayTracing_Vars ,ONLY: UseRayTracing,PerformRayTracing,RayElemEmission +USE MOD_DSMC_Vars ,ONLY: DSMC +USE MOD_RayTracing_Init ,ONLY: FinalizeRayTracing +USE MOD_RayTracing_Vars ,ONLY: RaySecondaryVectorX,RaySecondaryVectorY,RaySecondaryVectorZ +USE MOD_Particle_Boundary_Vars ,ONLY: nPartBound +! IMPLICIT VARIABLE HANDLING + IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: NonUniqueGlobalSideID,iSurfSide,iBC,iPartBound +INTEGER :: CNElemID, iRay, photonCount, RayVisCount, LocRayNum, RayDisp +LOGICAL :: FoundComputeNodeSurfSide +INTEGER :: ALLOCSTAT +REAL :: RectPower,SumPhotonEnACC +REAL :: StartT,EndT ! Timer +!=================================================================================================================================== + +IF(.NOT.UseRayTracing) RETURN + +#if USE_MPI +PhotonSampWall_Shared_Win_allocated = .FALSE. +#endif /*USE_MPI*/ + +! Allocate process-local element arrays which are either filled from the global shared array when ray tracing is performed or read +! from .h5 when a restart is performed +ALLOCATE(N_DG_Ray_loc(1:nElems)) +N_DG_Ray_loc = -1 +ALLOCATE(RayElemEmission(1:2,1:nElems)) +RayElemEmission = .FALSE. +ALLOCATE(RaySecondaryVectorX(1:nElems)) +ALLOCATE(RaySecondaryVectorY(1:nElems)) +ALLOCATE(RaySecondaryVectorZ(1:nElems)) +RaySecondaryVectorX=-1.0 +RaySecondaryVectorY=-1.0 +RaySecondaryVectorZ=-1.0 + +IF(.NOT.PerformRayTracing)THEN + CALL ReadRayTracingDataFromH5(onlySurfData=.FALSE.) + RETURN +END IF + +! Sanity check: Not all boundaries are allowed to perfectly reflect rays. Otherwise, the simulation will never end! +SumPhotonEnACC = 0. +DO iPartBound = 1,nPartBound + IF(PartBound%PhotonEnACC(iPartBound).LT.0.0) CALL CollectiveStop(__STAMP__,'Part-Boundary[$]-PhotonEnACC is smaller than zero!',& + RealInfo=PartBound%PhotonEnACC(iPartBound)) + IF(PartBound%PhotonEnACC(iPartBound).GT.1.0) CALL CollectiveStop(__STAMP__,'Part-Boundary[$]-PhotonEnACC is larger than unity!',& + RealInfo=PartBound%PhotonEnACC(iPartBound)) + SumPhotonEnACC = SumPhotonEnACC + PartBound%PhotonEnACC(iPartBound) +END DO +IF(SumPhotonEnACC.LE.0.0) CALL CollectiveStop(__STAMP__,'The sum of all Part-Boundary[$]-PhotonEnACC is zero, which is not allowed!') + +GETTIME(StartT) +SWRITE(UNIT_stdOut,'(A)') ' Start Ray Tracing Calculation ...' + +! Sanity check +IF(nComputeNodeSurfTotalSides.EQ.0) CALL abort(__STAMP__,'nComputeNodeSurfTotalSides is zero, no surfaces for ray tracing found! ') + +! Allocate global arrays +ALLOCATE(RayElemPassedEnergy(RayElemSize,1:nGlobalElems)) +RayElemPassedEnergy=0.0 + +#if USE_MPI +ALLOCATE(PhotonSampWallProc(2,1:Ray%nSurfSample,1:Ray%nSurfSample,1:nComputeNodeSurfTotalSides)) +PhotonSampWallProc=0.0 +!> Shared arrays for volume sampling +CALL Allocate_Shared((/RayElemSize,nGlobalElems/),RayElemPassedEnergy_Shared_Win,RayElemPassedEnergy_Shared) +CALL MPI_WIN_LOCK_ALL(0,RayElemPassedEnergy_Shared_Win,IERROR) +!> Shared arrays for boundary sampling +CALL Allocate_Shared((/2,Ray%nSurfSample,Ray%nSurfSample,nComputeNodeSurfTotalSides/),PhotonSampWall_Shared_Win,PhotonSampWall_Shared) +PhotonSampWall_Shared_Win_allocated = .TRUE. +CALL MPI_WIN_LOCK_ALL(0,PhotonSampWall_Shared_Win,IERROR) +PhotonSampWall => PhotonSampWall_Shared +IF(myComputeNodeRank.EQ.0) RayElemPassedEnergy_Shared = 0. +IF(myComputeNodeRank.EQ.0) PhotonSampWall = 0. +CALL BARRIER_AND_SYNC(RayElemPassedEnergy_Shared_Win,MPI_COMM_SHARED) +CALL BARRIER_AND_SYNC(PhotonSampWall_Shared_Win,MPI_COMM_SHARED) +#else +ALLOCATE(PhotonSampWall(2,1:Ray%nSurfSample,1:Ray%nSurfSample,1:nComputeNodeSurfTotalSides)) +PhotonSampWall=0.0 +#endif + +photonCount = 0 +RayVisCount = 0 +IF(nProcessors.GT.NumRays) CALL abort(__STAMP__,'Use more rays! Number of processes > Number of rays') +LocRayNum = NumRays/nProcessors +IF(myrank.LT.MOD(NumRays,nProcessors)) LocRayNum = LocRayNum + 1 +! Output to screen every 20 rays to show that the tool is still running +RayDisp = MAX(1,INT(LocRayNum/100)) ! This value cannot be zero +RectPower = Ray%IntensityAmplitude * Ray%Area / REAL(NumRays) + +! This array is not de-allocated during load balance as it is only written to .h5 during WriteStateToHDF5() +IF(.NOT.ALLOCATED(PartStateBoundary))THEN + ALLOCATE(PartStateBoundary(1:nVarPartStateBoundary,1:MIN(1000,LocRayNum)), STAT=ALLOCSTAT) + IF (ALLOCSTAT.NE.0) CALL abort(__STAMP__,'ERROR in particle_init.f90: Cannot allocate PartStateBoundary array!') + PartStateBoundary=0. +END IF ! .NOT.ALLOCATED(PartStateBoundary) + +DO iRay = 1, LocRayNum + IF(MPIroot.AND.(MOD(RayVisCount,RayDisp).EQ.0)) CALL PrintStatusLineRadiation(REAL(RayVisCount),0.0,REAL(LocRayNum),.TRUE.) + RayVisCount = RayVisCount + 1 + PhotonProps%PhotonPos(1:3) = SetRayPos() + PhotonProps%PhotonLastPos(1:3) = PhotonProps%PhotonPos(1:3) + PhotonProps%PhotonDirection(1:3) = Ray%Direction ! (/0.0,0.0,-1.0/)! SetPhotonStartDirection(iCNElem, iPhotLoc, RandRot) + + ! Loop over all sides of a specific iPartBoundary and find the side where the ray enters the domain + ! count number of nSides connected to iPartBoundary BCSideID + + PhotonProps%ElemID = -1 ! Initialize + + FoundComputeNodeSurfSide = .FALSE. + SurfLoop: DO iSurfSide = 1,nComputeNodeSurfTotalSides + NonUniqueGlobalSideID = SurfSide2GlobalSide(SURF_SIDEID,iSurfSide) + ! Check if the surface side has a neighbor (and is therefore an inner BCs) + IF(SideInfo_Shared(SIDE_NBSIDEID,NonUniqueGlobalSideID).LE.0) THEN ! BC side + ! Get field BC index of side and compare with BC index of the corresponding particle boundary index of the emission side + iBC = SideInfo_Shared(SIDE_BCID,NonUniqueGlobalSideID) ! Get field BC index from non-unique global side index + IF(iBC.NE.PartBound%MapToFieldBC(RayPartBound)) CYCLE SurfLoop ! Correct BC not found, check next side + FoundComputeNodeSurfSide = .TRUE. + ! Check if ray starting position is within the quadrilateral that is spanned by the four corner nodes of the side + IF(InsideQuadrilateral(PhotonProps%PhotonPos(1:2),NonUniqueGlobalSideID))THEN + ! Found CN element index + CNElemID = GetCNElemID(SideInfo_Shared(SIDE_ELEMID,NonUniqueGlobalSideID)) + ! Set global element index for current ray + PhotonProps%ElemID = GetGlobalElemID(CNElemID) + PhotonProps%PhotonEnergy = RectPower + EXIT SurfLoop + END IF ! InsideQuadrilateral(X,NonUniqueGlobalSideID) + END IF ! SideInfo_Shared(SIDE_NBSIDEID,NonUniqueGlobalSideID).LE.0 + END DO SurfLoop! iSurfSide = 1,nComputeNodeSurfTotalSides + + ! Sanity check: nComputeNodeSurfTotalSides > 0 and the correct PartBCIndex for those sides + IF(.NOT.FoundComputeNodeSurfSide)THEN + IPWRITE(UNIT_StdOut,*) ": nComputeNodeSurfTotalSides =", nComputeNodeSurfTotalSides + IPWRITE(UNIT_StdOut,*) ": RayPartBound =", RayPartBound + !IPWRITE(UNIT_StdOut,'(I0,A,I0,A)') ": Set Part-Boundary",RayPartBound,"-BoundaryParticleOutput = T" + IF(.NOT.DSMC%CalcSurfaceVal)THEN + IPWRITE(UNIT_StdOut,*) ": Set Particles-DSMC-CalcSurfaceVal = T to build the mappings for SurfSide2GlobalSide(:,:)!" + END IF ! .NOT.DSMC%CalcSurfaceVal + CALL abort(__STAMP__,'No boundary found in list of nComputeNodeSurfTotalSides for defined RayPartBound!') + END IF ! FoundComputeNodeSurfSide + + ! Sanity check + IF(PhotonProps%ElemID.LE.0)THEN + IPWRITE(UNIT_StdOut,*) "PhotonProps%PhotonPos(1:3) =", PhotonProps%PhotonPos(1:3) + CALL abort(__STAMP__,'Ray starting element not found!') + ELSE + ! Check if output to PartStateBoundary is activated + IF(PhotonModeBPO.GE.1)THEN + ! Output ray starting position and direction vector to .h5 for debugging + CALL StoreBoundaryParticleProperties(iRay,& + 999,& + PhotonProps%PhotonPos(1:3),& + UNITVECTOR(PhotonProps%PhotonDirection(1:3)),(/0.0,0.0,1.0/),& + iPartBound=RayPartBound,& + mode=2,& + MPF_optIN=0.0,& + Velo_optIN=PhotonProps%PhotonDirection(1:3)) + END IF ! PhotonModeBPO.GE.1 + END IF !PhotonProps%ElemID.LE.0 + + CALL PhotonTriaTracking() +END DO + +! Print 100% +IF(MPIroot)THEN + CALL PrintStatusLineRadiation(REAL(RayVisCount),0.0,REAL(LocRayNum),.TRUE.) + WRITE(UNIT_StdOut,'(A)') " " +END IF + +! Output to h5 +CALL WritePhotonSurfSampleToHDF5() + +! Load surface data to create local PhotonSampWall_loc array +! This currently requires .h5 access instead of internal mapping/distribution of info +CALL ReadRayTracingDataFromH5(onlySurfData=.TRUE.) + +CALL WritePhotonVolSampleToHDF5() + +CALL FinalizeRayTracing() + +! Deactivate in order to skip this routine during load balance +PerformRayTracing = .FALSE. + +GETTIME(EndT) +CALL DisplayMessageAndTime(EndT-StartT, ' DONE!', DisplayDespiteLB=.TRUE., DisplayLine=.FALSE.) + +END SUBROUTINE RayTracing + + +!=================================================================================================================================== +!> Read ray tracing volume and surface data (instead of running the actual ray tracing calculation) +!> 1.) Get surface sampled values +!> 2.) Get element polynomial +!=================================================================================================================================== +SUBROUTINE ReadRayTracingDataFromH5(onlySurfData) +! MODULES +USE MOD_Globals +USE MOD_IO_HDF5 +USE MOD_PreProc +USE MOD_HDF5_Input ,ONLY: ReadArray,DatasetExists,GetDataSize,nDims,HSize,File_ID +USE MOD_Photon_TrackingVars ,ONLY: RadiationSurfState,RadiationVolState,PhotonSampWall_loc +USE MOD_Photon_TrackingVars ,ONLY: PhotonSampWallHDF5 +USE MOD_Mesh_Vars ,ONLY: offsetElem,nElems,nGlobalElems +USE MOD_RayTracing_Vars ,ONLY: N_DG_Ray_loc,Ray,nVarRay,U_N_Ray_loc,PREF_VDM_Ray,N_Inter_Ray,RayElemEmission +USE MOD_ChangeBasis ,ONLY: ChangeBasis3D +USE MOD_RayTracing_Vars ,ONLY: RaySecondaryVectorX,RaySecondaryVectorY,RaySecondaryVectorZ +USE MOD_Mesh_Vars ,ONLY: nBCSides,offsetElem,SideToElem +USE MOD_Particle_Mesh_Tools ,ONLY: GetGlobalNonUniqueSideID +#if USE_MPI +USE MOD_MPI_Shared +USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_SHARED,myComputeNodeRank +USE MOD_Photon_TrackingVars ,ONLY: PhotonSampWallHDF5_Shared,PhotonSampWallHDF5_Shared_Win +#endif /*USE_MPI*/ +!#if MPI +!#endif /*MPI*/ +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------! +! INPUT / OUTPUT VARIABLES +LOGICAL,INTENT(IN) :: onlySurfData +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: iElem,Nloc,iVar,k,l,m,iSurfSideHDF5,nSurfSidesHDF5,BCSideID,iLocSide,locElemID,GlobalSideID,SideID +INTEGER :: nSurfSampleHDF5 +LOGICAL :: ContainerExists +REAL :: N_DG_Ray_locREAL(1:nElems) +REAL :: UNMax(nVarRay,0:Ray%NMax,0:Ray%NMax,0:Ray%NMax,PP_nElems) +REAL :: UNMax_loc(nVarRay,0:Ray%NMax,0:Ray%NMax,0:Ray%NMax) +INTEGER, ALLOCATABLE :: GlobalSideIndex(:) +!=================================================================================================================================== + +! 1.) Get surface sampled values +#if USE_MPI +! Only shared memory leaders load the data from .h5 +IF(myComputeNodeRank.EQ.0)THEN +#endif + CALL OpenDataFile(RadiationSurfState,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_LEADERS) + CALL DatasetExists(File_ID,'SurfaceDataGlobalSideIndex',ContainerExists) + IF(.NOT.ContainerExists) CALL CollectiveStop(__STAMP__,'SurfaceDataGlobalSideIndex container not in '//TRIM(RadiationSurfState)) + CALL GetDataSize(File_ID,'SurfaceDataGlobalSideIndex',nDims,HSize,attrib=.FALSE.) + nSurfSidesHDF5 = INT(HSize(1),4) + DEALLOCATE(HSize) + IF(nSurfSidesHDF5.LT.1) CALL abort(__STAMP__,'Number of surf sample sides .h5 file is less than 1') + ALLOCATE(GlobalSideIndex(nSurfSidesHDF5)) + CALL ReadArray('SurfaceDataGlobalSideIndex',1,(/INT(nSurfSidesHDF5,IK)/),0_IK,1,IntegerArray_i4=GlobalSideIndex) +#if USE_MPI +END IF +! Node leaders notify the processes on their node +CALL MPI_BCAST(nSurfSidesHDF5,1,MPI_INTEGER,0,MPI_COMM_SHARED,iERROR) +#else +ALLOCATE(PhotonSampWallHDF5(1:3,1:Ray%nSurfSample,1:Ray%nSurfSample,1:nSurfSidesHDF5)) +#endif + + +#if USE_MPI +CALL Allocate_Shared((/3,Ray%nSurfSample,Ray%nSurfSample,nSurfSidesHDF5/),PhotonSampWallHDF5_Shared_Win,PhotonSampWallHDF5_Shared) +CALL MPI_WIN_LOCK_ALL(0,PhotonSampWallHDF5_Shared_Win,IERROR) +PhotonSampWallHDF5 => PhotonSampWallHDF5_Shared +! Only shared memory leaders load the data from .h5 +IF(myComputeNodeRank.EQ.0)THEN +#endif + CALL DatasetExists(File_ID,'SurfaceData',ContainerExists) + IF(.NOT.ContainerExists) CALL CollectiveStop(__STAMP__,'[SurfaceData] container not in '//TRIM(RadiationSurfState)) + CALL GetDataSize(File_ID,'SurfaceData',nDims,HSize,attrib=.FALSE.) + ! Check if data hast the format [nVar x nSurfSample x nSurfSample x nSurfSidesHDF5] + IF(INT(HSize(2),4).NE.INT(HSize(3),4)) CALL abort(__STAMP__,'Wrong dimension of [SurfaceData] in '//TRIM(RadiationSurfState)) + nSurfSampleHDF5 = INT(HSize(2),4) + DEALLOCATE(HSize) + IF(nSurfSampleHDF5.NE.Ray%nSurfSample)THEN + SWRITE(UNIT_stdOut,'(A)') ' Number of nSurfSample in .h5 file differs from the ini file parameter "RayTracing-nSurfSample' + SWRITE(UNIT_stdOut,'(A)') ' ' + SWRITE(UNIT_stdOut,'(A,I0)') ' nSurfSampleHDF5 : ', nSurfSampleHDF5 + SWRITE(UNIT_stdOut,'(A,I0)') ' RayTracing-nSurfSample: ', Ray%nSurfSample + CALL abort(__STAMP__,'Number of nSurfSample in .h5 file differs from the ini file parameter "RayTracing-nSurfSample"!') + END IF ! nSurfSampleHDF5.NE.Ray%nSurfSample + CALL ReadArray('SurfaceData',4,(/3_IK,INT(Ray%nSurfSample,IK),INT(Ray%nSurfSample,IK),INT(nSurfSidesHDF5,IK)/),0_IK,1,RealArray=PhotonSampWallHDF5) + CALL CloseDataFile() + ! Small hack: replace 3rd index with global ID + DO iSurfSideHDF5 = 1, nSurfSidesHDF5 + PhotonSampWallHDF5(3,:,:,iSurfSideHDF5) = REAL(GlobalSideIndex(iSurfSideHDF5)) + END DO ! iSurfSideHDF5 = 1, nSurfSidesHDF5 +#if USE_MPI +END IF +! This sync/barrier is required as it cannot be guaranteed that the zeros have been written to memory by the time the MPI_REDUCE +! is executed (see MPI specification). Until the Sync is complete, the status is undefined, i.e., old or new value or utter nonsense. +CALL BARRIER_AND_SYNC(PhotonSampWallHDF5_Shared_Win,MPI_COMM_SHARED) +#endif /*USE_MPI*/ + +ALLOCATE(PhotonSampWall_loc(1:Ray%nSurfSample,1:Ray%nSurfSample,1:nBCSides)) +PhotonSampWall_loc = -1.0 +! Loop through large loop (TODO: can this be made cheaper?) +DO iSurfSideHDF5 = 1, nSurfSidesHDF5 +#if USE_MPI + GlobalSideID = INT(PhotonSampWallHDF5(3,1,1,iSurfSideHDF5)) +#else + GlobalSideID = GlobalSideIndex(iSurfSideHDF5) +#endif /*USE_MPI*/ + ! Loop through process-local (hopefully small) loop + DO BCSideID = 1, nBCSides + locElemID = SideToElem(S2E_ELEM_ID,BCSideID) + iLocSide = SideToElem(S2E_LOC_SIDE_ID,BCSideID) + SideID = GetGlobalNonUniqueSideID(offsetElem+locElemID,iLocSide) + IF(GlobalSideID.EQ.SideID)THEN + PhotonSampWall_loc(1:Ray%nSurfSample,1:Ray%nSurfSample,BCSideID) = PhotonSampWallHDF5(2,1:Ray%nSurfSample,1:Ray%nSurfSample,iSurfSideHDF5) + ! Check if element fas already been flagged an emission element (either volume or surface emission) + IF(.NOT.RayElemEmission(1,locElemID))THEN + IF(ANY(PhotonSampWall_loc(1:Ray%nSurfSample,1:Ray%nSurfSample,BCSideID).GT.0.0)) RayElemEmission(1,locElemID) = .TRUE. + END IF ! .NOT.RayElemEmission(1,locElemID) + END IF ! GlobalSideID.EQ. + END DO ! BCSideID = 1,nBCSides +END DO ! iSurfSideHDF5 = 1, nSurfSidesHDF5 + + +! Check if only the surface data is to be loaded (non-restart and non-load balance case) +IF(onlySurfData) RETURN + +! 2. Get local element polynomial +CALL OpenDataFile(RadiationVolState,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) +CALL DatasetExists(File_ID,'Nloc',ContainerExists) +IF(.NOT.ContainerExists) CALL CollectiveStop(__STAMP__,'Nloc container does not exist in '//TRIM(RadiationVolState)) +! Array is stored as REAL value, hence, convert back to integer +CALL ReadArray('Nloc',2,(/1_IK,INT(nElems,IK)/),INT(offsetElem,IK),2,RealArray=N_DG_Ray_locREAL) +N_DG_Ray_loc = INT(N_DG_Ray_locREAL) +! Sanity check +IF(ANY(N_DG_Ray_loc.LE.0)) CALL abort(__STAMP__,'N_DG_Ray_loc cannot contain zeros!') + +! Get local ray tracing solution (the local DG solution in physical space) +ALLOCATE(U_N_Ray_loc(1:nElems)) +DO iElem = 1, nElems + Nloc = N_DG_Ray_loc(iElem) + ALLOCATE(U_N_Ray_loc(iElem)%U(nVarRay,0:Nloc,0:Nloc,0:Nloc)) + U_N_Ray_loc(iElem)%U = 0. +END DO ! iElem = 1, nElems +! Associate construct for integer KIND=8 possibility +ASSOCIATE (& + nVarRay8 => INT(nVarRay,IK) ,& + NMax8 => INT(Ray%NMax,IK) ,& + nGlobalElems => INT(nGlobalElems,IK) ,& + PP_nElems => INT(PP_nElems,IK) ,& + offsetElem => INT(offsetElem,IK) & + ) + !Nres => INT(N_Restart,4) ,& + !Nres8 => INT(N_Restart,IK) ,& + CALL DatasetExists(File_ID,'DG_Solution',ContainerExists) + IF(.NOT.ContainerExists) CALL CollectiveStop(__STAMP__,'DG_Solution container does not exist in '//TRIM(RadiationVolState)) + CALL ReadArray('DG_Solution' ,5,(/nVarRay8,NMax8+1_IK,NMax8+1_IK,NMax8+1_IK,PP_nElems/),OffsetElem,5,RealArray=UNMax) + + ! Map from NMax to local polynomial degree + DO iElem = 1, nElems + Nloc = N_DG_Ray_loc(iElem) + ASSOCIATE( NMax => Ray%NMax) + IF(Nloc.EQ.NMax)THEN + U_N_Ray_loc(iElem)%U(1:nVarRay,0:NMax,0:NMax,0:NMax) = UNMax(1:nVarRay,0:NMax,0:NMax,0:NMax,iElem) + ELSEIF(Nloc.GT.NMax)THEN + CALL ChangeBasis3D(nVarRay, NMax, Nloc, PREF_VDM_Ray(NMax, Nloc)%Vdm, UNMax(1:nVarRay,0:NMax,0:NMax,0:NMax,iElem), U_N_Ray_loc(iElem)%U(1:nVarRay,0:Nloc,0:Nloc,0:Nloc)) + ELSE + !transform the slave side to the same degree as the master: switch to Legendre basis + CALL ChangeBasis3D(nVarRay, NMax, NMax, N_Inter_Ray(NMax)%sVdm_Leg, UNMax(1:nVarRay,0:NMax,0:NMax,0:NMax,iElem), UNMax_loc) + ! switch back to nodal basis + CALL ChangeBasis3D(nVarRay, Nloc, Nloc, N_Inter_Ray(Nloc)%Vdm_Leg, UNMax_loc(1:nVarRay,0:Nloc,0:Nloc,0:Nloc), U_N_Ray_loc(iElem)%U(1:nVarRay,0:Nloc,0:Nloc,0:Nloc)) + END IF ! Nloc.EQ.NMax + END ASSOCIATE + + ! Sanity check: Very small negative numbers might occur due to the interpolation + DO iVar = 1, nVarRay + DO m=0,Nloc + DO l=0,Nloc + DO k=0,Nloc + IF(U_N_Ray_loc(iElem)%U(iVar,k,l,m).LT.0.) U_N_Ray_loc(iElem)%U(iVar,k,l,m) = 0.0 + END DO ! k + END DO ! l + END DO ! m + END DO ! iVar = 1, nVarRay + + ! Check for emission elements and flag for later volume emission + DO iVar = 1, 2 + DO m=0,Nloc + DO l=0,Nloc + DO k=0,Nloc + IF(U_N_Ray_loc(iElem)%U(iVar,k,l,m).GT.0.) RayElemEmission(iVar,iElem) = .TRUE. + END DO ! k + END DO ! l + END DO ! m + END DO ! iVar = 1, nVarRay + END DO ! iElem = 1, nElems +END ASSOCIATE + +CALL DatasetExists(File_ID,'RaySecondaryVectorX',ContainerExists) +IF(.NOT.ContainerExists) CALL CollectiveStop(__STAMP__,'RaySecondaryVectorX container does not exist in '//TRIM(RadiationVolState)) +CALL ReadArray('RaySecondaryVectorX',2,(/1_IK,INT(nElems,IK)/),INT(offsetElem,IK),2,RealArray=RaySecondaryVectorX) + +CALL DatasetExists(File_ID,'RaySecondaryVectorY',ContainerExists) +IF(.NOT.ContainerExists) CALL CollectiveStop(__STAMP__,'RaySecondaryVectorY container does not exist in '//TRIM(RadiationVolState)) +CALL ReadArray('RaySecondaryVectorY',2,(/1_IK,INT(nElems,IK)/),INT(offsetElem,IK),2,RealArray=RaySecondaryVectorY) + +CALL DatasetExists(File_ID,'RaySecondaryVectorZ',ContainerExists) +IF(.NOT.ContainerExists) CALL CollectiveStop(__STAMP__,'RaySecondaryVectorZ container does not exist in '//TRIM(RadiationVolState)) +CALL ReadArray('RaySecondaryVectorZ',2,(/1_IK,INT(nElems,IK)/),INT(offsetElem,IK),2,RealArray=RaySecondaryVectorZ) + +CALL CloseDataFile() + + +END SUBROUTINE ReadRayTracingDataFromH5 + + +FUNCTION SetPhotonEnergy(iCNElem, Point, iWave) +!=================================================================================================================================== +!> Calculation of the vibrational temperature (zero-point search) for the TSHO (Truncated Simple Harmonic Oscillator) +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Globals_Vars ,ONLY: Pi +USE MOD_RadiationTrans_Vars ,ONLY: RadEmiAdaptPhotonNum, Radiation_Emission_Spec_Total, RadTrans, RadTransPhotPerCell +USE MOD_RadiationTrans_Vars ,ONLY: RadObservationPoint, RadObservationPointMethod,RadTransObsVolumeFrac,RadObservationPOI +USE MOD_Particle_Mesh_Vars ,ONLY: ElemVolume_Shared +USE MOD_Radiation_Vars ,ONLY: RadiationParameter,Radiation_Emission_spec +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER, INTENT(IN) :: iCNElem +REAL, INTENT(IN) :: Point(3) +INTEGER, INTENT(IN), OPTIONAL :: iWave +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +REAL :: SetPhotonEnergy +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +!REAL :: ProjectedDist(3), Dist(3), ClosestPoint(3), FarthestPoint(3), Vec1(3), Vec2(3), fullangle +REAL :: cosTheta, Dist(3), DistNorm(3), spaceangle, absdistnorm +!=================================================================================================================================== +IF (RadEmiAdaptPhotonNum) THEN + SetPhotonEnergy = Radiation_Emission_Spec_Total(iCNElem)*ElemVolume_Shared(iCNElem)*RadTransObsVolumeFrac(iCNElem) / RadTransPhotPerCell(iCNElem) +ELSE + SetPhotonEnergy = Radiation_Emission_Spec_Total(iCNElem)*ElemVolume_Shared(iCNElem)*RadTransObsVolumeFrac(iCNElem) / (RadTrans%NumPhotonsPerCell) +END IF + +IF (RadObservationPointMethod.EQ.1) THEN + Dist(1:3) = Point(1:3) - RadObservationPoint%MidPoint(1:3) + absdistnorm = VECNORM(Dist(1:3)) + DistNorm(1:3) = Dist(1:3)/absdistnorm + cosTheta = DOT_PRODUCT(RadObservationPoint%ViewDirection(1:3),DistNorm(1:3))/(VECNORM(RadObservationPoint%ViewDirection(1:3))*VECNORM(DistNorm(1:3))) + spaceangle = cosTheta * RadObservationPoint%Area/(absdistnorm*absdistnorm) +! ProjectedDist(1:3) = Dist(1:3) - DOT_PRODUCT(RadObservationPoint%ViewDirection(1:3),Dist(1:3))*RadObservationPoint%ViewDirection(1:3) +! ClosestPoint(1:3) = RadObservationPoint%MidPoint(1:3) + RadObservationPoint%Diameter/2.*ProjectedDist(1:3)/VECNORM(ProjectedDist(1:3)) +! FarthestPoint(1:3) = RadObservationPoint%MidPoint(1:3) - RadObservationPoint%Diameter/2.*ProjectedDist(1:3)/VECNORM(ProjectedDist(1:3)) +! Vec1(1:3) = ClosestPoint(1:3) - Point(1:3) +! Vec2(1:3) = FarthestPoint(1:3) - Point(1:3) +! fullangle = ACOS(DOT_PRODUCT(Vec1,Vec2)/(VECNORM(Vec1)*VECNORM(Vec2))) + SetPhotonEnergy = SetPhotonEnergy * spaceangle/(4.*Pi) +ELSEIF (RadObservationPointMethod.EQ.2) THEN + IF (RadObservationPoint%CalcFullSpectra) THEN + SetPhotonEnergy = Radiation_Emission_Spec(iWave, iCNElem) * RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor & + *ElemVolume_Shared(iCNElem)*RadTransObsVolumeFrac(iCNElem) + ELSE + SetPhotonEnergy = SetPhotonEnergy /(4.*Pi) + END IF + SetPhotonEnergy = SetPhotonEnergy / (ElemVolume_Shared(iCNElem)*RadTransObsVolumeFrac(iCNElem))*RadObservationPOI(7, iCNElem) +END IF + +END FUNCTION SetPhotonEnergy + + +FUNCTION SetRayPos() +!=================================================================================================================================== +!> Calculation of the vibrational temperature (zero-point search) for the TSHO (Truncated Simple Harmonic Oscillator) +!=================================================================================================================================== +! MODULES +USE MOD_Particle_Mesh_Vars ,ONLY: GEO +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +REAL :: SetRayPos(3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: RandVal(2) +!=================================================================================================================================== +CALL RANDOM_NUMBER(RandVal) +SetRayPos = (/RandVal(1)*(GEO%xmaxglob-GEO%xminglob)+GEO%xminglob,& + RandVal(2)*(GEO%ymaxglob-GEO%yminglob)+GEO%yminglob,& + GEO%zmaxglob/) +END FUNCTION SetRayPos + +FUNCTION SetPhotonStartDirection(iCNElem, iPhot, RandRot) +!=================================================================================================================================== +! Set the starting direction in which the photon moves +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Globals_Vars ,ONLY: Pi +USE MOD_RadiationTrans_Vars ,ONLY: RadiationDirectionModel, RadTransPhotPerCell, RadObservationPointMethod,RadObservationPoint +USE MOD_Photon_TrackingVars ,ONLY: PhotonProps +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER, INTENT(IN) :: iCNElem, iPhot +REAL, INTENT(IN) :: RandRot(3,3) +!----------------------------------------------------------------------------------------------------------------------------------- +! INOUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +REAL :: SetPhotonStartDirection(3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: iRan,RandomDirection(2), X_new, Y_new, start, incr, SpiralPos, SpiralStep +INTEGER :: RadMod +!=================================================================================================================================== +SELECT CASE(RadiationDirectionModel) +CASE(1) + RadMod = RadiationDirectionModel +CASE(2) + IF (RadTransPhotPerCell(iCNElem).EQ.1) THEN + RadMod = 1 + ELSE + RadMod = RadiationDirectionModel + END IF +CASE DEFAULT + CALL abort(& + __STAMP__& + ,' ERROR: Radiation-DirectionModel not implemented!. (unknown case)') +END SELECT !PartBound%MapToPartBC(BC(SideID) +IF (RadObservationPointMethod.EQ.1) THEN + CALL RANDOM_NUMBER(iRan) + RandomDirection(1) = RadObservationPoint%Diameter/2. * SQRT(iRan) + CALL RANDOM_NUMBER(iRan) + RandomDirection(2) = iRan * 2. * Pi + SetPhotonStartDirection(1) = 0.0 + SetPhotonStartDirection(2) = RandomDirection(1) * COS(RandomDirection(2)) + SetPhotonStartDirection(3) = RandomDirection(1) * SIN(RandomDirection(2)) + SetPhotonStartDirection(1:3) = MATMUL(RadObservationPoint%OrthoNormBasis, SetPhotonStartDirection(1:3)) + SetPhotonStartDirection(1:3) = SetPhotonStartDirection(1:3) + RadObservationPoint%MidPoint(1:3) + SetPhotonStartDirection(1:3) = SetPhotonStartDirection(1:3) - PhotonProps%PhotonPos(1:3) + SetPhotonStartDirection(1:3) = SetPhotonStartDirection(1:3) / VECNORM(SetPhotonStartDirection(1:3)) +ELSEIF (RadObservationPointMethod.EQ.2) THEN +! SetPhotonStartDirection(1:3) = RadObservationPoint%MidPoint(1:3) +! SetPhotonStartDirection(1:3) = SetPhotonStartDirection(1:3) - RadObservationPoint%ViewDirection(1:3) + SetPhotonStartDirection(1:3) = -RadObservationPoint%ViewDirection(1:3) + SetPhotonStartDirection(1:3) = SetPhotonStartDirection(1:3) / VECNORM(SetPhotonStartDirection(1:3)) +ELSE + SELECT CASE(RadMod) + CASE(1) + CALL RANDOM_NUMBER(iRan) + RandomDirection(1) = 2.*iRan - 1. + CALL RANDOM_NUMBER(iRan) + RandomDirection(2) = 2.*Pi*iRan - Pi + SetPhotonStartDirection(1) = SIN(RandomDirection(2))*SQRT(1.-RandomDirection(1)**2.) + SetPhotonStartDirection(2) = COS(RandomDirection(2))*SQRT(1.-RandomDirection(1)**2.) + SetPhotonStartDirection(3) = RandomDirection(1) + CASE(2) + SpiralStep = 0.1+1.2*REAL(RadTransPhotPerCell(iCNElem)) + start = (-1. + 1./(REAL(RadTransPhotPerCell(iCNElem))-1.)) + incr = (2.-2./(REAL(RadTransPhotPerCell(iCNElem))-1.))/(REAL(RadTransPhotPerCell(iCNElem))-1.) + SpiralPos = start + (REAL(iPhot)-1.) *incr + X_new = SpiralPos * SpiralStep + Y_new = Pi/2.*SIGN(1.,SpiralPos)*(1.-SQRT(1.-ABS(SpiralPos))) + SetPhotonStartDirection(1) = COS(X_new)*COS(Y_new) + SetPhotonStartDirection(2) = SIN(X_new)*COS(Y_new) + SetPhotonStartDirection(3) = SIN(Y_new) + SetPhotonStartDirection(1:3) = MATMUL(RandRot, SetPhotonStartDirection(1:3)) + CASE DEFAULT + CALL abort(& + __STAMP__& + ,' ERROR: Radiation-DirectionModel not implemented!. (unknown case)') + END SELECT !PartBound%MapToPartBC(BC(SideID) +END IF + +END FUNCTION SetPhotonStartDirection + +FUNCTION RandomRotMatrix() +!=================================================================================================================================== +! Calculation of the vibrational temperature (zero-point search) for the TSHO (Truncated Simple Harmonic Oscillator) +!=================================================================================================================================== +! MODULES +USE MOD_Globals_Vars, ONLY : Pi +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +REAL :: RandomRotMatrix(3,3) +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +REAL :: alpha(3) , A(3,3) +!=================================================================================================================================== +CALL RANDOM_NUMBER(alpha) +alpha(1:3) = 2.*alpha(1:3)*Pi +RandomRotMatrix = RESHAPE((/1.,0.,0.,0.,COS(alpha(1)),SIN(alpha(1)),0.,-SIN(alpha(1)), COS(alpha(1))/),(/3,3/)) +A = RESHAPE((/COS(alpha(2)),0.,-SIN(alpha(2)),0.,1.,0.,SIN(alpha(2)),0.0, COS(alpha(2))/),(/3,3/)) +RandomRotMatrix = MATMUL(A,RandomRotMatrix) +A = RESHAPE((/COS(alpha(3)),SIN(alpha(3)),0.,-SIN(alpha(3)),COS(alpha(3)),0.,0.,0.0, 1./),(/3,3/)) +RandomRotMatrix = MATMUL(A, RandomRotMatrix) + +END FUNCTION RandomRotMatrix + + +FUNCTION SetParticleWavelengthAR(iCNElem) +!=================================================================================================================================== +! modified particle emmission for LD case +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Globals_Vars, ONLY : Pi +USE MOD_RadiationTrans_Vars, ONLY : Radiation_Emission_Spec_Max +USE MOD_Radiation_Vars, ONLY: Radiation_Emission_spec, RadiationParameter +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER, INTENT(IN) :: iCNElem +!----------------------------------------------------------------------------------------------------------------------------------- +! INOUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +INTEGER :: SetParticleWavelengthAR +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: iWaveLength +REAL :: iRan, iRadPower +!=================================================================================================================================== + +CALL RANDOM_NUMBER(iRan) +iWaveLength = INT(RadiationParameter%WaveLenDiscrCoarse*iRan) + 1 +IF ((RadiationParameter%WaveLenReductionFactor.GT.1).AND.(iWaveLength.EQ.RadiationParameter%WaveLenDiscrCoarse)) THEN + IF (MOD(RadiationParameter%WaveLenDiscr,RadiationParameter%WaveLenDiscrCoarse).NE.0) THEN + iRadPower = 4.*Pi*Radiation_Emission_Spec(RadiationParameter%WaveLenDiscrCoarse, iCNElem) * RadiationParameter%WaveLenIncr & + * (1.+RadiationParameter%WaveLenReductionFactor) + ELSE + iRadPower = 4.*Pi*Radiation_Emission_Spec(iWaveLength,iCNElem)*RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor + END IF +ELSE + iRadPower = 4.*Pi*Radiation_Emission_Spec(iWaveLength,iCNElem)*RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor +END IF +CALL RANDOM_NUMBER(iRan) +DO WHILE (iRan.GT.(iRadPower/Radiation_Emission_Spec_Max(iCNElem))) + CALL RANDOM_NUMBER(iRan) + iWaveLength = INT(RadiationParameter%WaveLenDiscrCoarse*iRan) + 1 + IF ((RadiationParameter%WaveLenReductionFactor.GT.1).AND.(iWaveLength.EQ.RadiationParameter%WaveLenDiscrCoarse)) THEN + IF (MOD(RadiationParameter%WaveLenDiscr,RadiationParameter%WaveLenDiscrCoarse).NE.0) THEN + iRadPower = 4.*Pi*Radiation_Emission_Spec(RadiationParameter%WaveLenDiscrCoarse, iCNElem) * RadiationParameter%WaveLenIncr & + * (1.+RadiationParameter%WaveLenReductionFactor) + ELSE + iRadPower = 4.*Pi*Radiation_Emission_Spec(iWaveLength,iCNElem)*RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor + END IF + ELSE + iRadPower = 4.*Pi*Radiation_Emission_Spec(iWaveLength,iCNElem)*RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor + END IF + CALL RANDOM_NUMBER(iRan) +END DO +SetParticleWavelengthAR = iWaveLength + +END FUNCTION SetParticleWavelengthAR + + +FUNCTION SetParticleWavelengthBiSec(iCNElem) +!=================================================================================================================================== +! modified particle emmission for LD case +!=================================================================================================================================== +! MODULES +USE MOD_Globals +USE MOD_Globals_Vars, ONLY : Pi +USE MOD_RadiationTrans_Vars, ONLY : Radiation_Emission_Spec_Total +USE MOD_Radiation_Vars, ONLY: Radiation_Emission_spec, RadiationParameter +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +INTEGER, INTENT(IN) :: iCNElem +!----------------------------------------------------------------------------------------------------------------------------------- +! INOUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! OUTPUT VARIABLES +INTEGER :: SetParticleWavelengthBiSec +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: iWaveLength, iWave, iWaveOld, iWaveMin, iWaveMax +REAL :: iRan, iRadPower, iRadPower2 +!=================================================================================================================================== + +CALL RANDOM_NUMBER(iRan) +iWaveOld = 1 +iWaveLength = INT(RadiationParameter%WaveLenDiscrCoarse/2) +iWaveMin = 1 +iWaveMax = RadiationParameter%WaveLenDiscrCoarse +IF (iWaveLength.EQ.RadiationParameter%WaveLenDiscrCoarse) THEN + iRadPower = Radiation_Emission_Spec_Total(iCNElem) +ELSE + iRadPower = 0.0 + DO iWave = 1, iWaveLength + iRadPower = iRadPower + 4.*Pi*Radiation_Emission_Spec(iWave,iCNElem)*RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor + END DO +END IF + +DO + IF (iRan.GT.(iRadPower/Radiation_Emission_Spec_Total(iCNElem)))THEN + iWaveMin = iWaveLength + ELSE + iWaveMax = iWaveLength + END IF + iWaveOld = iWaveLength + iWaveLength = INT((iWaveMax+iWaveMin)/2) + IF (iWaveLength.EQ.RadiationParameter%WaveLenDiscrCoarse) THEN + iRadPower = Radiation_Emission_Spec_Total(iCNElem) + ELSE + iRadPower = 0.0 + DO iWave = 1, iWaveLength + iRadPower = iRadPower + 4.*Pi*Radiation_Emission_Spec(iWave,iCNElem)*RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor + END DO + END IF + IF (ABS(iWaveOld-iWaveLength).LE.1) EXIT + +END DO + +iWaveOld = iWaveLength +IF (iRan.LT.(iRadPower/Radiation_Emission_Spec_Total(iCNElem))) THEN + IF (iWaveLength.EQ.1) THEN + iWaveLength = iWaveLength + ELSE + iWaveLength = iWaveLength - 1 + iRadPower2 = 0.0 + DO iWave = 1, iWaveLength + iRadPower2 = iRadPower2 + 4.*Pi*Radiation_Emission_Spec(iWave,iCNElem)*RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor + END DO + IF (ABS(iRan-(iRadPower/Radiation_Emission_Spec_Total(iCNElem))).LT.ABS(iRan-(iRadPower2/Radiation_Emission_Spec_Total(iCNElem)))) THEN + iWaveLength = iWaveOld + END IF + END IF +ELSE + iWaveLength = iWaveLength + 1 + iRadPower2 = 0.0 + DO iWave = 1, iWaveLength + iRadPower2 = iRadPower2 + 4.*Pi*Radiation_Emission_Spec(iWave,iCNElem)*RadiationParameter%WaveLenIncr*RadiationParameter%WaveLenReductionFactor + END DO + IF (ABS(iRan-(iRadPower/Radiation_Emission_Spec_Total(iCNElem))).LT.ABS(iRan-(iRadPower2/Radiation_Emission_Spec_Total(iCNElem)))) THEN + iWaveLength = iWaveOld + END IF +END IF +SetParticleWavelengthBiSec = iWaveLength + +END FUNCTION SetParticleWavelengthBiSec + +END MODULE MOD_RayTracing diff --git a/src/radiation/ray_tracing/raytrace_ini.f90 b/src/radiation/ray_tracing/raytrace_ini.f90 new file mode 100644 index 000000000..d075a8c2d --- /dev/null +++ b/src/radiation/ray_tracing/raytrace_ini.f90 @@ -0,0 +1,651 @@ +!================================================================================================================================== +! Copyright (c) 2023 - 2023 Marcel Pfeiffer, Stephen Copplestone +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_RayTracing_Init +!=================================================================================================================================== +! Initialization of Radiation Transport +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE + +PUBLIC :: InitRayTracing, DefineParametersRayTracing, FinalizeRayTracing +!=================================================================================================================================== + +CONTAINS + +!================================================================================================================================== +!> Define parameters for FP-Flow +!================================================================================================================================== +SUBROUTINE DefineParametersRayTracing() +! MODULES +USE MOD_ReadInTools ,ONLY: prms,addStrListEntry +IMPLICIT NONE +!================================================================================================================================== +CALL prms%SetSection("Ray Tracing") +CALL prms%CreateIntOption( 'RayTracing-NumRays' , 'Number of emitted rays from particle boundary with index [RayTracing-PartBound]') +CALL prms%CreateRealArrayOption( 'RayTracing-RayDirection' , 'Direction vector for ray emission. Will be normalized after read-in.' , no=3) +CALL prms%CreateIntOption( 'RayTracing-PartBound' , 'Particle boundary ID where rays are emitted from' , '0') +CALL prms%CreateRealOption( 'RayTracing-PulseDuration' , 'Pulse duration tau for a Gaussian-type pulse with I~exp(-(t/tau)^2) [s]' ) +CALL prms%CreateIntOption( 'RayTracing-NbrOfPulses' , 'Number of pulses [-]' , '1') +CALL prms%CreateRealOption( 'RayTracing-WaistRadius' , 'Beam waist radius (in focal spot) w_b for Gaussian-type pulse with I~exp(-(r/w_b)^2) [m]' , '0.0') +CALL prms%CreateRealOption( 'RayTracing-WaveLength' , 'Beam wavelength [m]' ) +CALL prms%CreateRealOption( 'RayTracing-RepetitionRate' , 'Pulse repetition rate (pulses per second) [Hz]' ) +CALL prms%CreateRealOption( 'RayTracing-PowerDensity' , 'Average pulse power density (power per area) [W/m2]') +CALL prms%CreateLogicalOption( 'RayTracing-ForceAbsorption' , 'Surface photon sampling is performed independent of the actual absorption/reflection outcome (default=T)', '.TRUE.') +CALL prms%CreateIntOption( 'RayTracing-NMax' , 'Maximum polynomial degree within refined volume elements for photon tracking (p-adaption)') +CALL prms%CreateIntOption( 'RayTracing-VolRefineMode' , 'High-order ray tracing volume sampling refinement method:\n'//& + ' 0: do nothing (default)\n'//& + ' 1: refine below user-defined z-coordinate with NMax\n'//& + ' 2: scale N according to the mesh element volume between NMin>=1 and NMax>=2\n'//& + ' 3: refine below user-defined z-coordinate and scale N according to the mesh element volume between NMin>=1 and NMax>=2\n'//& + ' (consider only elements below the user-defined z-coordinate for the scaling)'& + , '0') +CALL prms%CreateRealOption( 'RayTracing-VolRefineModeZ' , 'Z-coordinate for switching between NMin (pos>z) and NMax (pos CHARACTER conversion +!=================================================================================================================================== +IF(.NOT.UseRayTracing) RETURN +LBWRITE(UNIT_StdOut,'(132("-"))') +LBWRITE(UNIT_stdOut,'(A)') ' INIT RAY TRACING MODEL ...' + +! Do not absorb rays within the volume! +RadiationAbsorptionModel = 0 +RadObservationPointMethod = 0 + +! Get index of particle boundary from which rays are emitted +RayPartBound = GETINT('RayTracing-PartBound') +IF(RayPartBound.LE.0) CALL CollectiveStop(__STAMP__,'RayTracing-PartBound must be > 0 to activate ray tracing on this boundary!') + +! Get ray parameters +Ray%PulseDuration = GETREAL('RayTracing-PulseDuration') +Ray%NbrOfPulses = GETINT('RayTracing-NbrOfPulses') +Ray%tShift = SQRT(8.0) * Ray%PulseDuration +Ray%WaistRadius = GETREAL('RayTracing-WaistRadius') +Ray%WaveLength = GETREAL('RayTracing-WaveLength') +Ray%RepetitionRate = GETREAL('RayTracing-RepetitionRate') +Ray%Period = 1./Ray%RepetitionRate +Ray%PowerDensity = GETREAL('RayTracing-PowerDensity') +Ray%Direction = GETREALARRAY('RayTracing-RayDirection',3) +Ray%Direction = UNITVECTOR(Ray%Direction) +WRITE(UNIT=hilf,FMT='(I0)') nSurfSample +Ray%nSurfSample = GETINT('RayTracing-nSurfSample',hilf) +Ray%NodeType = TRIM(GETSTR('RayTracing-NodeType')) +SELECT CASE(TRIM(Ray%NodeType)) +CASE('VISU','VISU_INNER','GAUSS') + ! Do nothing +CASE DEFAULT + CALL CollectiveStop(__STAMP__,'Unknown node type for ray tracing: '//TRIM(Ray%NodeType)//'. Select VISU, VISU_INNER or GAUSS') +END SELECT + +! Parameters only require for actual ray tracing computation +IF(PerformRayTracing)THEN + NumRays = GETINT('RayTracing-NumRays') + RayForceAbsorption = GETLOGICAL('RayTracing-ForceAbsorption') + Ray%VolRefineMode = GETINT('RayTracing-VolRefineMode') +#if ! (CORE_SPLIT==0) + ! Sanity check: ElemVolume_Shared is only built for nComputeNodeElems and not nComputeNodeTotalElems. Maybe more containers are + ! similarly not fully built when running multi-node + CALL CollectiveStop(__STAMP__,'Ray tracing implemented for node-level splitting; all global elements must be on the compute-node') +#endif /*! (CORE_SPLIT==0)*/ +END IF ! PerformRayTracing + +! Output of high-order p-adaptive info +Ray%NMin = 1 ! GETINT('RayTracing-NMin') +WRITE(UNIT=hilf,FMT='(I3)') PP_N +Ray%Nmax = GETINT('RayTracing-Nmax',hilf) +IF(Ray%Nmax.LT.Ray%Nmax) CALL abort(__STAMP__,'RayTracing-Nmax cannot be smaller than Nmin=',IntInfoOpt=Ray%NMin) + +! Build surface and volume containers +CALL InitPhotonSurfSample() +CALL InitHighOrderRaySampling() + +ASSOCIATE( & + E0 => Ray%Energy ,& + wb => Ray%WaistRadius ,& + tau => Ray%PulseDuration ,& + I0 => Ray%IntensityAmplitude ,& + tShift => Ray%tShift ,& + Period => Ray%Period ,& + tActive => Ray%tActive ,& + A => Ray%Area ) + + ! ATTENTION: Rectangle only and uses GEO min/max in x- and y-direction! + ! TODO: Ray emission area from chosen boundary surface? + A = (GEO%xmaxglob-GEO%xminglob) * (GEO%ymaxglob-GEO%yminglob) + ! Normal vector of the ray emission area + SurfaceNormal = (/ 0., 0., 1. /) + ! Angle between emitted rays and emission area + alpha = (90.-ABS(90.-(180./PI)*ACOS(DOT_PRODUCT(Ray%Direction,SurfaceNormal)))) + + ! Derived quantities + Ray%Power = Ray%PowerDensity * A ! adjust power from [W/m2] to [W] + E0 = Ray%Power / Ray%RepetitionRate + + ! Generate two base vectors perpendicular to the ray direction + CALL OrthoNormVec(Ray%Direction,Ray%BaseVector1IC,Ray%BaseVector2IC) + + ! Calculate the peak intensity (uncorrected) + I0 = E0 / (SQRT(PI)*tau*A) + + ! Correction factor due to temporal cut-off of the Gaussian pulse + ! no need for correction in space because the function is not cut-off in space + ! just consider the temporal cut-off for the rectangle + factor = ERF(tShift/tau) + factor = SQRT(PI)*tau*A + I0 = E0 / factor + + ! Sanity check: overlapping of pulses is not implemented (use multiple emissions for this) + IF(2.0*tShift.GT.Period) CALL abort(__STAMP__,'Pulse length (2*tShift) is greater than the pulse period. This is not implemented!') + + ! Active pulse time + tActive = REAL(Ray%NbrOfPulses - 1)*Period + 2.0*tShift +END ASSOCIATE + +CALL PrintOption('Rectangular ray emission area: A [m2]' , 'CALCUL.' , RealOpt=Ray%Area) +CALL PrintOption('Angle between emission area normal and ray direction: alpha [deg]' , 'CALCUL.' , RealOpt=alpha) +! Increased energy in the volume due to the increased optical path (only 2D approximation) +IF(ABS(alpha)+1e-4.LT.90.0)THEN + CALL PrintOption('Enhancement factor for energy deposited in the volume [-]' , 'CALCUL.' , RealOpt=1.0/COS(alpha*PI/180.0)) +ELSE + CALL PrintOption('Enhancement factor for energy deposited in the volume [-]' , 'CALCUL.' , RealOpt=1.0) +END IF ! ABS(alpha).GT.0.0 +CALL PrintOption('Single pulse energy [J]' , 'CALCUL.' , RealOpt=Ray%Energy) +CALL PrintOption('Intensity amplitude: I0 [W/m^2]' , 'CALCUL.' , RealOpt=Ray%IntensityAmplitude) +CALL PrintOption('Corrected Intensity amplitude: I0_corr [W/m^2]' , 'CALCUL.' , RealOpt=Ray%IntensityAmplitude) +CALL PrintOption('Pulse period (Time between maximum of two pulses) [s]' , 'CALCUL.' , RealOpt=Ray%Period) +CALL PrintOption('Temporal pulse width (pulse time 2x tShift) [s]' , 'CALCUL.' , RealOpt=2.0*Ray%tShift) +CALL PrintOption('Pulse will end at tActive (pulse final time) [s]' , 'CALCUL.' , RealOpt=Ray%tActive) + +LBWRITE(UNIT_stdOut,'(A)')' INIT RAY TRACING MODEL DONE!' +LBWRITE(UNIT_StdOut,'(132("-"))') +END SUBROUTINE InitRayTracing + + +!=================================================================================================================================== +!> Build all high-order mappings required for ray trace sampling in the volume on a p-adaptive polynomial basis +!=================================================================================================================================== +SUBROUTINE InitHighOrderRaySampling() +! MODULES +USE MOD_PreProc +USE MOD_Globals ,ONLY: abort,IERROR,UNIT_StdOut +USE MOD_Mesh_Vars ,ONLY: nGlobalElems,nElems,offSetElem +!USE MOD_RayTracing_Vars ,ONLY: N_VolMesh_Ray +USE MOD_RayTracing_Vars ,ONLY: N_DG_Ray,Ray,U_N_Ray,U_N_Ray_loc,nVarRay,PerformRayTracing +USE MOD_Mesh_Tools ,ONLY: GetCNElemID,GetGlobalElemID +USE MOD_ReadInTools ,ONLY: GETREAL +USE MOD_Particle_Mesh_Vars ,ONLY: ElemVolume_Shared,ElemBaryNGeo +#if USE_MPI +USE MOD_Globals ,ONLY: MPI_COMM_PICLAS +USE MPI +!USE MOD_Particle_Mesh_Vars ,ONLY: NodeCoords_Shared +USE MOD_RayTracing_Vars ,ONLY: N_DG_Ray_Shared,N_DG_Ray_Shared_Win +USE MOD_MPI_Shared +USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_SHARED,myComputeNodeRank,nComputeNodeProcessors,nComputeNodeTotalElems +#else +!USE MOD_Mesh_Vars ,ONLY: NodeCoords +USE MOD_Mesh_Vars ,ONLY: nElems +#endif /*USE_MPI*/ +#if defined(CODE_ANALYZE) +USE MOD_Globals ,ONLY: nProcessors +#endif /*defined(CODE_ANALYZE)*/ +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------! +! INPUT / OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: Nloc,iCNElem,firstElem,lastElem,iGlobalElem,iElem +REAL :: VolMin,VolMax,m,NReal +#if defined(CODE_ANALYZE) +INTEGER :: CNElemID +LOGICAL,PARAMETER :: debugRay=.FALSE. +#endif /*defined(CODE_ANALYZE)*/ +LOGICAL :: FoundElem +CHARACTER(LEN=40) :: hilf +!=================================================================================================================================== +! When ray tracing is performed, these arrays are created, otherwise (restart or no actual ray tracing) they are read from h5 +IF(PerformRayTracing)THEN + +#if USE_MPI + CALL Allocate_Shared((/nGlobalElems/),N_DG_Ray_Shared_Win,N_DG_Ray_Shared) + CALL MPI_WIN_LOCK_ALL(0,N_DG_Ray_Shared_Win,IERROR) + N_DG_Ray => N_DG_Ray_Shared + ! only CN root initializes + IF (myComputeNodeRank.EQ.0) N_DG_Ray = Ray%NMin ! default + ! This sync/barrier is required as it cannot be guaranteed that the zeros have been written to memory by the time the MPI_REDUCE + ! is executed (see MPI specification). Until the Sync is complete, the status is undefined, i.e., old or new value or utter nonsense. + CALL BARRIER_AND_SYNC(N_DG_Ray_Shared_Win,MPI_COMM_SHARED) +#else + ALLOCATE(N_DG_Ray(nGlobalElems)) + N_DG_Ray = Ray%NMin ! default +#endif /*USE_MPI*/ + + ! Select volumetric resolution + IF(Ray%NMin.NE.Ray%NMax)THEN + ! Only set variable N if NMin and NMax are not the same + SELECT CASE(Ray%VolRefineMode) + CASE(-1) + ! -1: odd elements 1, even elements NMax + DO iElem = 1, PP_nElems + IF(MOD(iElem,2).EQ.0)THEN + ! even + N_DG_Ray(iElem) = Ray%Nmax + ELSE + ! odd + N_DG_Ray(iElem) = 1 + END IF ! MOD(iElem,2).EQ.0 + END DO ! iElem = 1, PP_nElems + CASE(0) + ! 0: do nothing (default) + CASE(1,2,3) + ! Set first and last elem loop indices +#if USE_MPI + firstElem = INT(REAL( myComputeNodeRank )*REAL(nComputeNodeTotalElems)/REAL(nComputeNodeProcessors))+1 + lastElem = INT(REAL((myComputeNodeRank+1))*REAL(nComputeNodeTotalElems)/REAL(nComputeNodeProcessors)) +#else + firstElem = 1 + lastElem = nElems +#endif + ! 1: refine below user-defined z-coordinate with NMax + IF(Ray%VolRefineMode.NE.2)THEN + WRITE(UNIT=hilf,FMT=WRITEFORMAT) 1.0E200!HUGE(1.0) -> HUGE produces IEEE overflow + Ray%VolRefineModeZ = GETREAL('RayTracing-VolRefineModeZ',TRIM(hilf)) + DO iCNElem = firstElem, lastElem + iGlobalElem = GetGlobalElemID(iCNElem) + !IPWRITE(UNIT_StdOut,*) "iCNElem,iGlobalElem =", iCNElem,iGlobalElem + IF(ElemBaryNGeo(3,iCNElem).LT.Ray%VolRefineModeZ)THEN + N_DG_Ray(iGlobalElem) = Ray%Nmax + ELSE + N_DG_Ray(iGlobalElem) = Ray%Nmin + END IF ! ElemBaryNGeo(3,iCNElem).LT.Ray%VolRefineModeZ + END DO ! iCNElem = firstElem, lastElem + ELSE + Ray%VolRefineModeZ = 1.0E200 ! dummy + END IF ! Ray%VolRefineMode.NE.2 + + ! 2: scale N according to the mesh element volume between NMin>=1 and NMax>=2 + ! 3: refine below user-defined z-coordinate and scale N according to the mesh element volume between NMin>=1 and NMax>=2 + ! (consider only elements below the user-defined z-coordinate for the scaling) + IF((Ray%VolRefineMode.EQ.2).OR.(Ray%VolRefineMode.EQ.3))THEN + ! Get global min and max volume: Only consider elements below the z-coordinate + VolMin = HUGE(1.) + VolMax = -HUGE(1.) + FoundElem = .FALSE. + DO iCNElem = firstElem, lastElem + iGlobalElem = GetGlobalElemID(iCNElem) + IF((ElemBaryNGeo(3,iCNElem).LT.Ray%VolRefineModeZ).OR.(Ray%VolRefineMode.EQ.2))THEN + VolMin = MIN(VolMin, ElemVolume_Shared(iCNElem)) + VolMax = MAX(VolMax, ElemVolume_Shared(iCNElem)) + FoundElem = .TRUE. + END IF + END DO ! iCNElem = firstElem, lastElem +#if USE_MPI + CALL MPI_ALLREDUCE(MPI_IN_PLACE, VolMin, 1, MPI_DOUBLE_PRECISION, MPI_MIN, MPI_COMM_PICLAS, IERROR) + CALL MPI_ALLREDUCE(MPI_IN_PLACE, VolMax, 1, MPI_DOUBLE_PRECISION, MPI_MAX, MPI_COMM_PICLAS, IERROR) +#endif /*USE_MPI*/ + + ! Loop over all elements again and scale the polynomial degree using NINT. + ! Check if the volumes of the elements are almost equal + IF((VolMax.GT.VolMin).AND.(.NOT.ALMOSTEQUALRELATIVE(VolMax,VolMin,1e-2)))THEN + ! Get the slope of the linear interpolation function between the maximum and minimum of the element volumes + m = REAL(Ray%Nmax-Ray%Nmin)/(VolMax-VolMin) + IF(FoundElem)THEN + ! Loop over process elements + DO iCNElem = firstElem, lastElem + iGlobalElem = GetGlobalElemID(iCNElem) + IF(ElemBaryNGeo(3,iCNElem).LT.Ray%VolRefineModeZ)THEN + NReal = m * (ElemVolume_Shared(iCNElem)-VolMin) + REAL(Ray%Nmin) + N_DG_Ray(iGlobalElem) = NINT(NReal) + END IF + END DO ! iCNElem = firstElem, lastElem + END IF ! FoundElem + END IF ! (VolMax.GT.VolMin).AND.(.NOT.ALMOST) + + END IF ! Ray%VolRefineMode.EQ.3 + CASE DEFAULT + ! Debugging: +#if defined(CODE_ANALYZE) + IF(nProcessors.GT.1) CALL abort(__STAMP__,'This only works for single-core runs') + ! 3D box test case with diagonal rays + IF(debugRay)THEN + N_DG_Ray = Ray%Nmax + DO iElem = 1, PP_nElems + CNElemID = GetCNElemID(iElem) + ASSOCIATE( & + x => ElemBaryNGeo(1,CNElemID),& + y => ElemBaryNGeo(2,CNElemID),& + z => ElemBaryNGeo(3,CNElemID)) + IF(y+z.GE.1.40)THEN + N_DG_Ray(iElem) = 1 + CYCLE + END IF ! y+z.GT.1.5 + + IF(y+z.LE.0.6)THEN + N_DG_Ray(iElem) = 1 + CYCLE + END IF ! y+z.LT.0.5 + + IF(y+z.LT.0.9)THEN + N_DG_Ray(iElem) = Ray%Nmax-1 + CYCLE + END IF ! y+z.GT.1.00001 + + IF(y+z.GT.1.1)THEN + N_DG_Ray(iElem) = Ray%Nmax-1 + CYCLE + END IF ! y+z.GT.1.00001 + END ASSOCIATE + END DO ! iElem = 1, PP_nElems + END IF ! debugRay +#else + CALL abort(__STAMP__,'RayTracing-VolRefineMode unknown: ',IntInfoOpt=Ray%VolRefineMode) +#endif /*defined(CODE_ANALYZE)*/ + END SELECT + +#if USE_MPI + CALL BARRIER_AND_SYNC(N_DG_Ray_Shared_Win,MPI_COMM_SHARED) +#endif /*USE_MPI*/ + END IF ! Ray%NMin.NE.Ray%NMax + + ! Sanity check + IF(ANY(N_DG_Ray.LE.0)) CALL abort(__STAMP__,'N_DG_Ray cannot contain zeros!') + + !ALLOCATE(N_VolMesh_Ray(1:nGlobalElems)) +#if USE_MPI + !CALL BuildElem_xGP_RayTrace(NodeCoords_Shared) +#else + !CALL BuildElem_xGP_RayTrace(NodeCoords) +#endif /*USE_MPI*/ + + ! The global DG solution in physical space + ALLOCATE(U_N_Ray(1:nGlobalElems)) + DO iGlobalElem = 1, nGlobalElems + Nloc = N_DG_Ray(iGlobalElem) + ALLOCATE(U_N_Ray(iGlobalElem)%U(nVarRay,0:Nloc,0:Nloc,0:Nloc)) + U_N_Ray(iGlobalElem)%U = 0. + END DO ! iGlobalElem = 1, nGlobalElems + + ! The local DG solution in physical space + ALLOCATE(U_N_Ray_loc(1:nElems)) + DO iElem = 1, nElems + Nloc = N_DG_Ray(iElem+offSetElem) + ALLOCATE(U_N_Ray_loc(iElem)%U(nVarRay,0:Nloc,0:Nloc,0:Nloc)) + U_N_Ray_loc(iElem)%U = 0. + END DO ! iElem = 1, nElems + +ELSE + +END IF ! PerformRayTracing + + +CALL BuildNInterAndVandermonde() + + +END SUBROUTINE InitHighOrderRaySampling + + +!!================================================================================================================================== +!!> This routine takes the equidistant node coordinates of the mesh (on NGeo+1 points) and uses them to build the coordinates +!!> of solution/interpolation points of type NodeType on polynomial degree Nloc (Nloc+1 points per direction). +!!> Output: Elem_xGP(:,:,:,:) for each element with variably N +!!================================================================================================================================== +!SUBROUTINE BuildElem_xGP_RayTrace(NodeCoords) +!! MODULES +!USE MOD_Globals +!USE MOD_PreProc +!USE MOD_Mesh_Vars ,ONLY: NGeo,nGlobalElems +!USE MOD_Interpolation_Vars ,ONLY: NodeTypeCL,NodeTypeVISU,NodeType +!USE MOD_RayTracing_Vars ,ONLY: Ray,N_VolMesh_Ray,N_DG_Ray +!USE MOD_Interpolation ,ONLY: GetVandermonde,GetNodesAndWeights +!USE MOD_ChangeBasis ,ONLY: ChangeBasis3D_XYZ, ChangeBasis3D +!USE MOD_Basis ,ONLY: LagrangeInterpolationPolys +!!---------------------------------------------------------------------------------------------------------------------------------- +!IMPLICIT NONE +!!---------------------------------------------------------------------------------------------------------------------------------- +!! INPUT/OUTPUT VARIABLES +!REAL,INTENT(IN) :: NodeCoords(3,0:NGeo,0:NGeo,0:NGeo,nGlobalElems) !< Equidistant mesh coordinates +!!---------------------------------------------------------------------------------------------------------------------------------- +!! LOCAL VARIABLES +!INTEGER :: iGlobalElem,Nloc +! +!TYPE VdmType +! REAL, ALLOCATABLE :: Vdm_EQNGeo_CLNloc(:,:) +! REAL, ALLOCATABLE :: Vdm_CLNloc_Nloc (:,:) +!END TYPE VdmType +! +!TYPE(VdmType), DIMENSION(:), ALLOCATABLE :: Vdm +! +!!================================================================================================================================== +! +!! Build Vdm for every degree +!ALLOCATE(Vdm(Ray%Nmin:Ray%Nmax)) +!DO Nloc = Ray%Nmin, Ray%Nmax +! ALLOCATE(Vdm(Nloc)%Vdm_EQNGeo_CLNloc(0:Nloc,0:NGeo)) +! ALLOCATE(Vdm(Nloc)%Vdm_CLNloc_Nloc(0:Nloc,0:Nloc)) +! CALL GetVandermonde(NGeo, NodeTypeVISU, NLoc, NodeTypeCL, Vdm(Nloc)%Vdm_EQNGeo_CLNloc, modal=.FALSE.) +! CALL GetVandermonde(Nloc, NodeTypeCL , Nloc, NodeType , Vdm(Nloc)%Vdm_CLNloc_Nloc, modal=.FALSE.) +! +! ! NOTE: Transform intermediately to CL points, to be consistent with metrics being built with CL +! ! Important for curved meshes if NGeo=NGeo +! +! !1.a) Transform from EQUI_NGeo to solution points on Nloc +! Vdm(Nloc)%Vdm_EQNGeo_CLNloc=MATMUL(Vdm(Nloc)%Vdm_CLNloc_Nloc, Vdm(Nloc)%Vdm_EQNGeo_CLNloc) +!END DO ! Nloc = Ray%Nmin, Ray%Nmax +! +!! Set Elem_xGP for each element +!DO iGlobalElem=1,nGlobalElems +! Nloc = N_DG_Ray(iGlobalElem) +! +! ! TODO: Currently each process has all global xGP (maybe put unrolled into a shared array) +! ALLOCATE(N_VolMesh_Ray(iGlobalElem)%Elem_xGP(3,0:Nloc,0:Nloc,0:Nloc)) +! CALL ChangeBasis3D(3,NGeo,Nloc,Vdm(Nloc)%Vdm_EQNGeo_CLNloc,NodeCoords(:,:,:,:,iGlobalElem),& +! N_VolMesh_Ray(iGlobalElem)%Elem_xGP(:,:,:,:)) +! +!END DO +! +!END SUBROUTINE BuildElem_xGP_RayTrace + + +!=================================================================================================================================== +!> Builds the interpolation basis N_Inter_Ray and the Vandermonde matrices PREF_VDM_Ray used for high-order volume sampling for the +!> reay tracing model +!=================================================================================================================================== +SUBROUTINE BuildNInterAndVandermonde() +! MODULES +USE MOD_RayTracing_Vars ,ONLY: Ray,N_Inter_Ray,PREF_VDM_Ray,PerformRayTracing +USE MOD_Interpolation ,ONLY: InitInterpolationBasis,GetVandermonde +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------! +! INPUT / OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: i,j,Nin,Nout,Nloc +REAL, DIMENSION(:), ALLOCATABLE :: MappedGauss(:) +!=================================================================================================================================== +! Allocate interpolation variables +ALLOCATE(N_Inter_Ray(Ray%Nmin:Ray%Nmax)) + +DO Nloc=Ray%Nmin,Ray%Nmax + ! Build basis for polynomial of degree Nloc + CALL InitInterpolationBasis(Nloc , N_Inter_Ray(Nloc)%xGP , N_Inter_Ray(Nloc)%wGP , N_Inter_Ray(Nloc)%wBary , & + N_Inter_Ray(Nloc)%L_Minus , N_Inter_Ray(Nloc)%L_Plus , N_Inter_Ray(Nloc)%L_PlusMinus , & + N_Inter_Ray(Nloc)%swGP , N_Inter_Ray(Nloc)%wGPSurf , & + N_Inter_Ray(Nloc)%Vdm_Leg , N_Inter_Ray(Nloc)%sVdm_Leg, NodeType_in = Ray%NodeType) + + ! Build variables for nearest Gauss-point (NGP) method + ALLOCATE(N_Inter_Ray(Nloc)%GaussBorder(1:Nloc)) + ALLOCATE(MappedGauss(1:Nloc+1)) + + DO i = 0, Nloc + MappedGauss(i+1) = N_Inter_Ray(Nloc)%xGP(i) + END DO ! i = 0, Nloc + + DO i = 1, Nloc + N_Inter_Ray(Nloc)%GaussBorder(i) = (MappedGauss(i+1) + MappedGauss(i))/2 + END DO ! i = 1, Nloc + + DEALLOCATE(MappedGauss) + +END DO + +! Only allocate the following arrays when actual ray tracing is performed +IF(PerformRayTracing)THEN + ! Allocate Vandermonde matrices for p-refinement + ALLOCATE(PREF_VDM_Ray(Ray%Nmin:Ray%Nmax,Ray%Nmin:Ray%Nmax)) + + ! Fill Vandermonde matrices for p-refinement + DO Nin=Ray%Nmin,Ray%Nmax + DO Nout=Ray%Nmin,Ray%Nmax + ALLOCATE(PREF_VDM_Ray(Nin,Nout)%Vdm(0:Nin,0:Nout)) + IF(Nin.EQ.Nout) THEN + DO i=0,Nin; DO j=0,Nin + IF(i.EQ.j) THEN + PREF_VDM_Ray(Nin,Nout)%Vdm(i,j) = 1. + ELSE + PREF_VDM_Ray(Nin,Nout)%Vdm(i,j) = 0. + END IF + END DO + END DO + ELSE IF(Nin.GT.Nout) THEN ! p-coarsening: Project from higher degree to lower degree + CALL GetVandermonde(Nin, Ray%NodeType, Nout, Ray%NodeType, PREF_VDM_Ray(Nin,Nout)%Vdm, modal=.TRUE. ) + ELSE ! p-refinement: Interpolate lower degree to higher degree + CALL GetVandermonde(Nin, Ray%NodeType, Nout, Ray%NodeType, PREF_VDM_Ray(Nin,Nout)%Vdm, modal=.FALSE.) + END IF + END DO;END DO +END IF ! PerformRayTracing + +END SUBROUTINE BuildNInterAndVandermonde + + +!=================================================================================================================================== +!> Deallocate arrays +!=================================================================================================================================== +SUBROUTINE FinalizeRayTracing() +! MODULES +USE MOD_Globals +USE MOD_RayTracing_Vars +#if USE_MPI +USE MOD_MPI_Shared +USE MOD_MPI_Shared_Vars ,ONLY: MPI_COMM_SHARED +#endif /*USE_MPI*/ +USE MOD_Photon_TrackingVars +USE MOD_Mesh_Vars ,ONLY: nGlobalElems +USE MOD_Photon_Tracking ,ONLY: FinalizePhotonSurfSample +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------! +! INPUT / OUTPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES +INTEGER :: iGlobalElem +!=================================================================================================================================== + +! Check if ray tracing is used +IF(.NOT.UseRayTracing) RETURN + +! Check if actual ray tracing through the domain is performed +IF(PerformRayTracing)THEN + + ! 1: after ray tracing is performed + SDEALLOCATE(RayElemPassedEnergy) + DO iGlobalElem = 1, nGlobalElems + DEALLOCATE(U_N_Ray(iGlobalElem)%U) + END DO ! iGlobalElem = 1, nGlobalElems + DEALLOCATE(U_N_Ray) ! ray tracing + SDEALLOCATE(PREF_VDM_Ray) ! ray tracing + +#if USE_MPI + SDEALLOCATE(PhotonSampWallProc) ! ray tracing + CALL MPI_BARRIER(MPI_COMM_SHARED,iError) + CALL UNLOCK_AND_FREE(RayElemPassedEnergy_Shared_Win) + + IF(nProcessors.GT.1)THEN + SDEALLOCATE(RayElemOffset) + CALL UNLOCK_AND_FREE(RayElemPassedEnergyHO_Shared_Win) + END IF ! nProcessors.GT.1 + + CALL UNLOCK_AND_FREE(N_DG_Ray_Shared_Win) + + CALL MPI_BARRIER(MPI_COMM_SHARED,iError) + + ADEALLOCATE(RayElemPassedEnergy_Shared) + ADEALLOCATE(RayElemPassedEnergyHO_Shared) + ADEALLOCATE(N_DG_Ray_Shared) +#endif /*USE_MPI*/ +ELSE + ! 2: at the end of the simulation or during load balance + SDEALLOCATE(U_N_Ray_loc) ! ray tracing + plasma simulation + SDEALLOCATE(N_DG_Ray_loc) ! ray tracing + plasma simulation + SDEALLOCATE(N_Inter_Ray) ! ray tracing + plasma simulation + + ! TODO: see above: deallocate these arrays after simulation end because otherwise these fields will be corrupt in the state file + ! and that can cause confusion + SDEALLOCATE(RayElemPassedEnergyLoc1st) + SDEALLOCATE(RayElemPassedEnergyLoc2nd) + SDEALLOCATE(RaySecondaryVectorX) + SDEALLOCATE(RaySecondaryVectorY) + SDEALLOCATE(RaySecondaryVectorZ) + SDEALLOCATE(ElemVolume) + + SDEALLOCATE(RayElemEmission) + + SDEALLOCATE(PhotonSampWall_loc) ! ray tracing + plasma simulation + +#if USE_MPI + CALL MPI_BARRIER(MPI_COMM_SHARED,iError) + CALL UNLOCK_AND_FREE(PhotonSampWallHDF5_Shared_Win) + CALL MPI_BARRIER(MPI_COMM_SHARED,iError) + ADEALLOCATE(PhotonSampWallHDF5_Shared) + ADEALLOCATE(PhotonSampWallHDF5) +#endif /*USE_MPI*/ + ! Deallocate surface variables + CALL FinalizePhotonSurfSample() +END IF ! PerformRayTracing + +END SUBROUTINE FinalizeRayTracing + +END MODULE MOD_RayTracing_Init diff --git a/src/radiation/ray_tracing/raytrace_vars.f90 b/src/radiation/ray_tracing/raytrace_vars.f90 new file mode 100644 index 000000000..7a31b4f79 --- /dev/null +++ b/src/radiation/ray_tracing/raytrace_vars.f90 @@ -0,0 +1,154 @@ +!================================================================================================================================== +! Copyright (c) 2023 - 2023 Marcel Pfeiffer, Stephen Copplestone +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + +MODULE MOD_RayTracing_Vars +!=================================================================================================================================== +! Contains the tadiation transport variables +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PUBLIC +SAVE +!----------------------------------------------------------------------------------------------------------------------------------- +! GLOBAL RAY TRACING VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +LOGICAL :: UseRayTracing ! Activate ray tracing based emission (also required for plasma simulation) +LOGICAL :: PerformRayTracing ! Activate actual ray tracing algorithms that track rays through the complete mesh (full mesh mode) + +TYPE tRayTrace + REAL :: PulseDuration !< + REAL :: tShift !< + REAL :: tActive !< + REAL :: Period !< + INTEGER :: NbrOfPulses !< + REAL :: WaistRadius !< + REAL :: WaveLength !< + REAL :: RepetitionRate !< + REAL :: PowerDensity !< + REAL :: Power !< + REAL :: Area !< + REAL :: Energy !< + REAL :: IntensityAmplitude !< + REAL :: Direction(3) !< + REAL :: BaseVector1IC(3) !< + REAL :: BaseVector2IC(3) !< + + ! Output of high-order p-adaptive info + INTEGER :: NMin !< Minimum polynomial degree for the high-order volume sampling (p-adaption) + INTEGER :: NMax !< Maximum polynomial degree for the high-order volume sampling (p-adaption) + + INTEGER :: VolRefineMode !< High-order ray tracing volume sampling refinement method: + !< 0: do nothing (default) + !< 1: refine below user-defined z-coordinate with NMax + !< 2: scale N according to the mesh element volume between NMin>=1 and NMax>=2 + !< 3: refine below user-defined z-coordinate and scale N according to the mesh element volume between NMin>=1 and NMax>=2 + !< (consider only elements below the user-defined z-coordinate for the scaling) + + REAL :: VolRefineModeZ !< z-coordinate for switching between NMin and NMax + + CHARACTER(LEN=255) :: NodeType !< equidistant or Gauss nodes [-1,1] + + INTEGER :: nSurfSample !< polynomial degree of ray tracing or radiation BC sampling + +END TYPE + +TYPE (tRayTrace) :: Ray !< + +TYPE tRadTrans + INTEGER :: NumPhotonsPerCell !< + REAL :: GlobalRadiationPower !< + REAL :: ScaledGlobalRadiationPower !< + INTEGER :: GlobalPhotonNum !< +END TYPE + +TYPE (tRadTrans) :: RadTrans !< + +LOGICAL :: RayForceAbsorption !< Surface photon sampling is performed independent of the actual absorption/reflection outcome (default=T) +LOGICAL, ALLOCATABLE :: RayElemEmission(:,:) !< Flag elements that are relevant for volume or surface photoionization +INTEGER :: NumRays !< +INTEGER :: RayPartBound !< Particle boundary ID where rays are emitted from + +! Output of low-order info +INTEGER,PARAMETER :: RayElemSize=6 +REAL, ALLOCATABLE :: RayElemPassedEnergy(:,:) !< +#if USE_MPI +INTEGER :: RayElemPassedEnergy_Shared_Win !< +REAL,POINTER :: RayElemPassedEnergy_Shared(:,:) !< +INTEGER :: RayElemPassedEnergyHO_Shared_Win !< high-order sampling +REAL,POINTER :: RayElemPassedEnergyHO_Shared(:,:) !< high-order sampling +INTEGER,ALLOCATABLE :: RayElemOffset(:) !< Entry offset for high-order sampling +#endif +REAL, ALLOCATABLE :: RayElemPassedEnergyLoc1st(:) +REAL, ALLOCATABLE :: RayElemPassedEnergyLoc2nd(:) +REAL, ALLOCATABLE :: RaySecondaryVectorX(:) +REAL, ALLOCATABLE :: RaySecondaryVectorY(:) +REAL, ALLOCATABLE :: RaySecondaryVectorZ(:) +REAL,ALLOCATABLE :: ElemVolume(:) + +! Output of high-order p-adaptive info +INTEGER,PARAMETER :: nVarRay=5 !< Number of variables for higher-order sampling for volume ray tracing + +INTEGER,ALLOCATABLE :: N_DG_Ray_loc(:) !< for output to ElemData and usage in emission routines +INTEGER,ALLOCPOINT :: N_DG_Ray(:) !< polynomial degree inside DG element for higher-order sampling for volume ray tracing, size(nElems) +#if USE_MPI +INTEGER :: N_DG_Ray_Shared_Win +INTEGER,ALLOCPOINT :: N_DG_Ray_Shared(:) +#endif + +! DG solution volume +TYPE N_U_Vol + REAL,ALLOCATABLE :: U(:,:,:,:) !< Polynomial solution of sampled data in each volume element (p-adaptive construct) +END TYPE N_U_Vol + +! DG solution (JU or U) vectors +TYPE(N_U_Vol),ALLOCATABLE :: U_N_Ray(:) !< Solution variable for each equation, node and element, +TYPE(N_U_Vol),ALLOCATABLE :: U_N_Ray_loc(:) !< Solution variable for each equation, node and element, + +!----------------------------------------------------------------------------------------------------------------------------------- +! Volume mesh variables +!----------------------------------------------------------------------------------------------------------------------------------- +!TYPE, PUBLIC :: VolMesh + !REAL,ALLOCATABLE :: Elem_xGP(:,:,:,:) !< XYZ positions (first index 1:3) of the volume Gauss Point +!END TYPE VolMesh + +!TYPE(VolMesh),ALLOCATABLE :: N_VolMesh_Ray(:) !< Array to store Mesh metrics object "VolMesh" + +!----------------------------------------------------------------------------------------------------------------------------------- +! Interpolation variables +!----------------------------------------------------------------------------------------------------------------------------------- +TYPE, PUBLIC :: Interpolation + ! reserved for Gauss Points with polynomial degree N, all allocated (0:N) + REAL,ALLOCATABLE :: L_Plus(:) !< L for boundary flux computation at plus side (1) + REAL,ALLOCATABLE :: L_Minus(:) !< L for boundary flux computation at minus side (-1) + REAL,ALLOCATABLE :: L_PlusMinus(:,:) !< L for boundary flux computation at both sides (-1,1) + REAL,ALLOCATABLE :: xGP(:) !< Gauss point coordinates + REAL,ALLOCATABLE :: wGP(:) !< GP integration weights + REAL,ALLOCATABLE :: swGP(:) !< 1.0/ GP integration weights + REAL,ALLOCATABLE :: wBary(:) !< barycentric weights + REAL,ALLOCATABLE :: wGPSurf(:,:) !< wGPSurf(i,j)=wGP(i)*wGP(j) + REAL,ALLOCATABLE :: NChooseK(:,:) !< array n over n + REAL,ALLOCATABLE :: Vdm_Leg(:,:), sVdm_Leg(:,:) !< Legendre Vandermonde matrix + REAL,ALLOCATABLE :: GaussBorder(:) !< Variable required for Nearest Gauss Point (NGP) assignment +END TYPE Interpolation + +TYPE(Interpolation),ALLOCATABLE :: N_Inter_Ray(:) !< Array of prebuild interpolation matrices + +TYPE, PUBLIC :: pVDM + REAL,ALLOCATABLE :: Vdm(:,:) !< Vandermonde matrix (PP_in,PP_out) +END TYPE pVDM + +TYPE(pVDM),ALLOCATABLE :: PREF_VDM_Ray(:,:) !< Vandermonde matrices used for p-refinement and coarsening +!=================================================================================================================================== +END MODULE MOD_RayTracing_Vars diff --git a/src/readIMD/readIMD.f90 b/src/readIMD/readIMD.f90 index 8450ec681..5dc97a324 100644 --- a/src/readIMD/readIMD.f90 +++ b/src/readIMD/readIMD.f90 @@ -108,7 +108,7 @@ subroutine read_IMD_results() write(UNIT_errOut,'(A34,I8,6A)')'Error during MPI_File_open! Rank: ', myRank, '\n',& 'Error-Message: ', trim(errorString), ' "',trim(filenameIMDresults), '"',& 'The program will be terminated!!!' - call MPI_Abort(MPI_COMM_WORLD, mpiFileError, iError) + call MPI_Abort(MPI_COMM_PICLAS, mpiFileError, iError) end if call MPI_FILE_READ_AT(filehandle,3_8,disp_tmp,2,MPI_BYTE,ioStatus,iError) @@ -127,12 +127,12 @@ subroutine read_IMD_results() end if - call MPI_BCAST(Box_X, 3, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, iError) - call MPI_BCAST(Box_Y, 3, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, iError) - call MPI_BCAST(Box_Z, 3, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, iError) - call MPI_BCAST(nGlobalAtoms, 8, MPI_BYTE, 0, MPI_COMM_WORLD, iError) - call MPI_BCAST(observables, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, iError) - call MPI_BCAST(disp, 8, MPI_BYTE, 0, MPI_COMM_WORLD, iError) + call MPI_BCAST(Box_X, 3, MPI_DOUBLE_PRECISION, 0, MPI_COMM_PICLAS, iError) + call MPI_BCAST(Box_Y, 3, MPI_DOUBLE_PRECISION, 0, MPI_COMM_PICLAS, iError) + call MPI_BCAST(Box_Z, 3, MPI_DOUBLE_PRECISION, 0, MPI_COMM_PICLAS, iError) + call MPI_BCAST(nGlobalAtoms, 8, MPI_BYTE, 0, MPI_COMM_PICLAS, iError) + call MPI_BCAST(observables, 1, MPI_INTEGER, 0, MPI_COMM_PICLAS, iError) + call MPI_BCAST(disp, 8, MPI_BYTE, 0, MPI_COMM_PICLAS, iError) nAtoms = nGlobalAtoms/nProcessors SWRITE(UNIT_stdOut,*)'Number of atoms per proc: ',nAtoms @@ -170,7 +170,7 @@ subroutine read_IMD_results() StartT=MPI_WTIME() end if - call MPI_FILE_OPEN(MPI_COMM_WORLD, trim(filenameIMDresults), MPI_MODE_RDONLY,& + call MPI_FILE_OPEN(MPI_COMM_PICLAS, trim(filenameIMDresults), MPI_MODE_RDONLY,& mpiInfo, filehandle, mpiFileError) if( mpiFileError /= 0)then @@ -178,7 +178,7 @@ subroutine read_IMD_results() write(UNIT_errOut,'(A34,I8,6A)')'Error during MPI_File_open! Rank: ', myRank, '\n',& 'Error-Message: ', trim(errorString), ' "',trim(filenameIMDresults), '"',& 'The program will be terminated!!!' - call MPI_Abort(MPI_COMM_WORLD, mpiFileError, iError) + call MPI_Abort(MPI_COMM_PICLAS, mpiFileError, iError) end if call MPI_FILE_SET_VIEW(filehandle, myFileOffset, MPI_PACKED, MPI_PACKED, 'native', mpiInfo, iError) @@ -217,12 +217,12 @@ subroutine read_IMD_results() do iPart=1,PDM%ParticleVecLength call MPI_UNPACK(AtomsBuffer, atomBufferSize, atomsBufferPos, PartState(1:6,iPart),& - 6_4, MPI_DOUBLE_PRECISION, MPI_COMM_WORLD, iError) + 6_4, MPI_DOUBLE_PRECISION, MPI_COMM_PICLAS, iError) if ( iError .NE. 0 ) & IPWRITE(UNIT_stdOut,'(I0,A,I0)')'Error unpacking particle position to PartState(1:6,iPart) with iPart=',iPart call MPI_UNPACK(AtomsBuffer, atomBufferSize, atomsBufferPos, PartStateIntEn(1:2,iPart),& - int( observables-6_8, 4 ), MPI_DOUBLE_PRECISION, MPI_COMM_WORLD, iError) + int( observables-6_8, 4 ), MPI_DOUBLE_PRECISION, MPI_COMM_PICLAS, iError) if ( iError .NE. 0 ) & IPWRITE(UNIT_stdOut,'(I0,A,I0)')'Error unpacking particle charge and electron temperature to PartState(1:2,iPart) with iPart=',iPart end do @@ -238,7 +238,7 @@ subroutine read_IMD_results() PartState = PartState * 1e-10_8 PartState(4:6,:) = PartState(4:6,:) * 10.18e15_8 - ! Free an info object + ! Free an info object call MPI_Info_free(mpiInfo, iError) ! Get minimum and maximum extend of the complete particle distribution in the domain @@ -250,14 +250,14 @@ subroutine read_IMD_results() MaxY = MAXVAL(PartState(2,:)) MaxZ = MAXVAL(PartState(3,:)) - CALL MPI_REDUCE(MaxX , MaxX_glob , 1 , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(MinX , MinX_glob , 1 , MPI_DOUBLE_PRECISION , MPI_MIN , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(MaxX , MaxX_glob , 1 , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(MinX , MinX_glob , 1 , MPI_DOUBLE_PRECISION , MPI_MIN , 0 , MPI_COMM_PICLAS , iError) - CALL MPI_REDUCE(MaxY , MaxY_glob , 1 , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(MinY , MinY_glob , 1 , MPI_DOUBLE_PRECISION , MPI_MIN , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(MaxY , MaxY_glob , 1 , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(MinY , MinY_glob , 1 , MPI_DOUBLE_PRECISION , MPI_MIN , 0 , MPI_COMM_PICLAS , iError) - CALL MPI_REDUCE(MaxZ , MaxZ_glob , 1 , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_WORLD , iError) - CALL MPI_REDUCE(MinZ , MinZ_glob , 1 , MPI_DOUBLE_PRECISION , MPI_MIN , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(MaxZ , MaxZ_glob , 1 , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) + CALL MPI_REDUCE(MinZ , MinZ_glob , 1 , MPI_DOUBLE_PRECISION , MPI_MIN , 0 , MPI_COMM_PICLAS , iError) if( mpiroot )then EndT=MPI_WTIME() @@ -281,7 +281,7 @@ subroutine read_IMD_results() NbrOfLostParticles=NbrOfLostParticles+1 end if end do - CALL MPI_REDUCE(NbrOfLostParticles , NbrOfLostParticlesGlobal , 1 , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_WORLD , iError) + CALL MPI_REDUCE(NbrOfLostParticles , NbrOfLostParticlesGlobal , 1 , MPI_DOUBLE_PRECISION , MPI_MAX , 0 , MPI_COMM_PICLAS , iError) if( mpiroot )then EndT=MPI_WTIME() WRITE(UNIT_stdOut,'(A,F0.3,A)',ADVANCE='YES')'DONE [',EndT-StartT,'s]' diff --git a/src/readintools/readintools.f90 b/src/readintools/readintools.f90 index 500e204c5..6b19805fd 100644 --- a/src/readintools/readintools.f90 +++ b/src/readintools/readintools.f90 @@ -817,7 +817,7 @@ SUBROUTINE read_options(this, filename, furtherini) !broadcast number of lines, read and broadcast file content #if USE_MPI -CALL MPI_BCAST(nLines,1,MPI_INTEGER,0,MPI_COMM_WORLD,iError) +CALL MPI_BCAST(nLines,1,MPI_INTEGER,0,MPI_COMM_PICLAS,iError) #endif ALLOCATE(FileContent(nLines)) @@ -828,7 +828,7 @@ SUBROUTINE read_options(this, filename, furtherini) END IF IF (MPIROOT) CLOSE(iniUnit) #if USE_MPI -CALL MPI_BCAST(FileContent,LEN(FileContent)*nLines,MPI_CHARACTER,0,MPI_COMM_WORLD,iError) +CALL MPI_BCAST(FileContent,LEN(FileContent)*nLines,MPI_CHARACTER,0,MPI_COMM_PICLAS,iError) #endif ! infinte loop. Exit at EOF @@ -2140,7 +2140,7 @@ SUBROUTINE ExtractParameterFile(filename,prmfile,userblockFound) CLOSE(iniUnit) END IF #if USE_MPI -CALL MPI_BCAST(userblockFound,1,MPI_LOGICAL,0,MPI_COMM_WORLD,iError) +CALL MPI_BCAST(userblockFound,1,MPI_LOGICAL,0,MPI_COMM_PICLAS,iError) #endif /*USE_MPI*/ END SUBROUTINE ExtractParameterFile diff --git a/src/recordpoints/recordpoints.f90 b/src/recordpoints/recordpoints.f90 index 32284f86c..990eaa898 100644 --- a/src/recordpoints/recordpoints.f90 +++ b/src/recordpoints/recordpoints.f90 @@ -151,7 +151,7 @@ SUBROUTINE InitRPCommunicator() ! create new RP communicator for RP output color = MERGE(2,MPI_UNDEFINED,RP_onProc) -CALL MPI_COMM_SPLIT(MPI_COMM_WORLD,color,myRPrank,RP_COMM,iError) +CALL MPI_COMM_SPLIT(MPI_COMM_PICLAS,color,myRPrank,RP_COMM,iError) IF (RP_onProc) THEN CALL MPI_COMM_RANK (RP_COMM,myRPrank,iError) CALL MPI_COMM_SIZE(RP_COMM, nRP_Procs,iError) @@ -197,7 +197,7 @@ SUBROUTINE ReadRPList(FileString) SWRITE(UNIT_stdOut,'(A)',ADVANCE='NO')' Read recordpoint definitions from data file "'//TRIM(FileString)//'" ...' ! Open data file -CALL OpenDataFile(FileString,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_WORLD) +CALL OpenDataFile(FileString,create=.FALSE.,single=.FALSE.,readOnly=.FALSE.,communicatorOpt=MPI_COMM_PICLAS) ! compare mesh file names CALL ReadAttribute(File_ID,'MeshFile',1,StrScalar=MeshFile_RPList) diff --git a/src/restart/restart.f90 b/src/restart/restart.f90 index ee544f64b..7649f5419 100644 --- a/src/restart/restart.f90 +++ b/src/restart/restart.f90 @@ -149,7 +149,7 @@ SUBROUTINE InitRestart() IF (LEN_TRIM(RestartFile).GT.0) THEN ! Read in the state file we want to restart from DoRestart = .TRUE. - CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) #ifdef PP_POIS #if (PP_nVar==8) !The following arrays are read from the file @@ -318,6 +318,7 @@ SUBROUTINE Restart() #endif /*PP_POIS*/ #if defined(PARTICLES) USE MOD_Particle_Restart ,ONLY: ParticleRestart +USE MOD_RayTracing ,ONLY: RayTracing #endif /*defined(PARTICLES)*/ #if USE_HDG USE MOD_Restart_Tools ,ONLY: RecomputeLambda @@ -346,6 +347,8 @@ SUBROUTINE Restart() #ifdef PARTICLES ! Restart particle arrays CALL ParticleRestart() + ! Get ray tracing volume and surface data + CALL RayTracing() #endif /*PARTICLES*/ #if USE_HDG diff --git a/src/restart/restart_field.f90 b/src/restart/restart_field.f90 index c46f53310..9ae52a0ac 100644 --- a/src/restart/restart_field.f90 +++ b/src/restart/restart_field.f90 @@ -184,9 +184,9 @@ SUBROUTINE FieldRestart() !IPWRITE(UNIT_StdOut,*) "firstSide:lastSide,Nbr,nSides =", firstSide,lastSide,lastSide-firstSide+1,nSides ALLOCATE(lambdaLBTmp(PP_nVar,nGP_face,firstSide:lastSide)) END ASSOCIATE - !CALL MPI_BARRIER(MPI_COMM_WORLD,iError) + !CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) !IPWRITE(UNIT_StdOut,*) "MPInSideSend,MPIoffsetSideSend,MPInSideRecv,MPIoffsetSideRecv =", MPInSideSend,MPIoffsetSideSend,MPInSideRecv,MPIoffsetSideRecv - !CALL MPI_BARRIER(MPI_COMM_WORLD,iError) + !CALL MPI_BARRIER(MPI_COMM_PICLAS,iError) ASSOCIATE (& counts_send => (INT(MPInSideSend )) ,& @@ -199,7 +199,8 @@ SUBROUTINE FieldRestart() MPI_TYPE = MPI_DOUBLE_PRECISION CALL MPI_TYPE_CREATE_STRUCT(1,MPI_LENGTH,MPI_DISPLACEMENT,MPI_TYPE,MPI_STRUCT,iError) CALL MPI_TYPE_COMMIT(MPI_STRUCT,iError) - CALL MPI_ALLTOALLV(lambdaLB,counts_send,disp_send,MPI_STRUCT,lambdaLBTmp,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_WORLD,iError) + CALL MPI_ALLTOALLV(lambdaLB,counts_send,disp_send,MPI_STRUCT,lambdaLBTmp,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_PICLAS,iError) + CALL MPI_TYPE_FREE(MPI_STRUCT,iError) END ASSOCIATE DEALLOCATE(lambdaLB) @@ -287,7 +288,8 @@ SUBROUTINE FieldRestart() MPI_TYPE = MPI_DOUBLE_PRECISION CALL MPI_TYPE_CREATE_STRUCT(1,MPI_LENGTH,MPI_DISPLACEMENT,MPI_TYPE,MPI_STRUCT,iError) CALL MPI_TYPE_COMMIT(MPI_STRUCT,iError) - CALL MPI_ALLTOALLV(U,counts_send,disp_send,MPI_STRUCT,UTmp,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_WORLD,iError) + CALL MPI_ALLTOALLV(U,counts_send,disp_send,MPI_STRUCT,UTmp,counts_recv,disp_recv,MPI_STRUCT,MPI_COMM_PICLAS,iError) + CALL MPI_TYPE_FREE(MPI_STRUCT,iError) END ASSOCIATE CALL MOVE_ALLOC(UTmp,U) END IF ! ALLOCATED(U) @@ -310,10 +312,10 @@ SUBROUTINE FieldRestart() ! =========================================================================== IF(RestartNullifySolution)THEN ! Open the restart file and neglect the DG solution (only read particles if present) SWRITE(UNIT_stdOut,*)'Restarting from File: ',TRIM(RestartFile),' (but without reading the DG solution)' - CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) ELSE ! Use the solution in the restart file SWRITE(UNIT_stdOut,*)'Restarting from File: ',TRIM(RestartFile) - CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_WORLD) + CALL OpenDataFile(RestartFile,create=.FALSE.,single=.FALSE.,readOnly=.TRUE.,communicatorOpt=MPI_COMM_PICLAS) ! Read in time from restart file !CALL ReadAttribute(File_ID,'Time',1,RealScalar=RestartTime) ! Read in state diff --git a/src/timedisc/timedisc.f90 b/src/timedisc/timedisc.f90 index 734a97a2e..27ebbe332 100644 --- a/src/timedisc/timedisc.f90 +++ b/src/timedisc/timedisc.f90 @@ -90,12 +90,13 @@ SUBROUTINE TimeDisc() USE MOD_HDF5_Output_Particles ,ONLY: FillParticleData #endif /*PARTICLES*/ #ifdef PARTICLES +USE MOD_RayTracing ,ONLY: RayTracing !USE MOD_PICDepo ,ONLY: Deposition USE MOD_Particle_Vars ,ONLY: DoImportIMDFile #if USE_MPI USE MOD_PICDepo_Vars ,ONLY: DepositionType #endif /*USE_MPI*/ -USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptive +USE MOD_Particle_Sampling_Vars ,ONLY: UseAdaptiveBC USE MOD_Particle_Tracking_vars ,ONLY: tTracking,tLocalization,nTracks,MeasureTrackTime #if (USE_MPI) && (USE_LOADBALANCE) && defined(PARTICLES) USE MOD_DSMC_Vars ,ONLY: DSMC @@ -123,6 +124,7 @@ SUBROUTINE TimeDisc() #endif /*defined(MEASURE_MPI_WAIT)*/ #if defined(PARTICLES) USE MOD_Particle_Analyze_Vars ,ONLY: CalcPointsPerDebyeLength,CalcPICTimeStep +USE MOD_Part_Tools ,ONLY: ReduceMaxParticleNumber #endif ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE @@ -202,6 +204,11 @@ SUBROUTINE TimeDisc() ! fill recordpoints buffer (first iteration) !IF(RP_onProc) CALL RecordPoints(iter,t,forceSampling=.TRUE.) +! Ray tracing +#if defined(PARTICLES) +IF(.NOT.DoRestart) CALL RayTracing() +#endif /*defined(PARTICLES)*/ + CALL PrintStatusLine(time,dt,tStart,tEnd,1) #if defined(PARTICLES) && defined(CODE_ANALYZE) @@ -217,7 +224,10 @@ SUBROUTINE TimeDisc() CALL PerformAnalyze(time,FirstOrLastIter=.TRUE.,OutPutHDF5=.FALSE.) #ifdef PARTICLES -IF(DoImportIMDFile) CALL WriteIMDStateToHDF5() ! Write IMD particles to state file (and TTM if it exists) +IF(DoImportIMDFile)THEN + CALL WriteIMDStateToHDF5() ! Write IMD particles to state file (and TTM if it exists) + IF(.NOT.DoRestart) RETURN +END IF ! DoImportIMDFile #endif /*PARTICLES*/ IF((.NOT.DoRestart).OR.FlushInitialState.OR.(.NOT.FILEEXISTS(TRIM(TIMESTAMP(TRIM(ProjectName)//'_State',time))//'.h5'))) THEN #if defined(PARTICLES) @@ -233,7 +243,7 @@ SUBROUTINE TimeDisc() tTracking=0 tLocalization=0 END IF -IF(CalcEMFieldOutput) CALL WriteElectroMagneticPICFieldToHDF5() ! Write magnetic field to file +IF(CalcEMFieldOutput) CALL WriteElectroMagneticPICFieldToHDF5() ! Write magnetic field to file #endif /*PARTICLES*/ ! No computation needed if tEnd=tStart! @@ -283,8 +293,6 @@ SUBROUTINE TimeDisc() CALL TimeStep_DSMC() #elif (PP_TimeDiscMethod==6) CALL TimeStepByLSERK() -#elif (PP_TimeDiscMethod==42) - CALL TimeStep_DSMC_Debug() ! Reservoir and Debug #elif (PP_TimeDiscMethod==100) CALL TimeStepByEulerImplicit() ! O1 Euler Implicit #elif (PP_TimeDiscMethod==120) @@ -323,6 +331,8 @@ SUBROUTINE TimeDisc() #else CALL abort(__STAMP__,'Timedisc 50x only available for EQNSYS Poisson! PP_N=',IntInfoOpt=PP_N) #endif /*USE_HDG*/ +#elif (PP_TimeDiscMethod==600) + CALL TimeStep_Radiation() #endif ! calling the analyze routines iter = iter+1 @@ -343,7 +353,7 @@ SUBROUTINE TimeDisc() CALL PerformAnalyze(time,FirstOrLastIter=finalIter,OutPutHDF5=.FALSE.) ! analyze routines are not called here in last iter #ifdef PARTICLES ! sampling of near adaptive boundary element values - IF(UseAdaptive.OR.(nPorousBC.GT.0)) CALL AdaptiveBCSampling() + IF(UseAdaptiveBC.OR.(nPorousBC.GT.0)) CALL AdaptiveBCSampling() #endif /*PARICLES*/ ! Analysis (possible PerformAnalyze+WriteStateToHDF5 and/or LoadBalance) @@ -493,6 +503,7 @@ SUBROUTINE TimeDisc() IF(time.GE.tEnd)EXIT ! done, worst case: one additional time step #ifdef PARTICLES + CALL ReduceMaxParticleNumber() ! Switch flag to false after the number of particles has been written to std out and before the time next step is started GlobalNbrOfParticlesUpdated = .FALSE. #endif /*PARTICLES*/ @@ -539,7 +550,7 @@ SUBROUTINE WriteInfoStdOut() #if USE_MPI NbrOfLostParticlesTotal_old_tmp = NbrOfLostParticlesTotal ! keep old value ! Allreduce is required because of the particle output to .h5 in which all processors must take place - CALL MPI_ALLREDUCE(NbrOfLostParticles , NbrOfLostParticlesTotal , 1 , MPI_INTEGER , MPI_SUM , MPI_COMM_WORLD , IERROR) + CALL MPI_ALLREDUCE(NbrOfLostParticles , NbrOfLostParticlesTotal , 1 , MPI_INTEGER , MPI_SUM , MPI_COMM_PICLAS , IERROR) NbrOfLostParticlesTotal = NbrOfLostParticlesTotal + NbrOfLostParticlesTotal_old_tmp ! add old value #else NbrOfLostParticlesTotal = NbrOfLostParticlesTotal + NbrOfLostParticles diff --git a/src/timedisc/timedisc_TimeStepByImplicitRK.f90 b/src/timedisc/timedisc_TimeStepByImplicitRK.f90 index 66e7db5a2..c94101fa2 100644 --- a/src/timedisc/timedisc_TimeStepByImplicitRK.f90 +++ b/src/timedisc/timedisc_TimeStepByImplicitRK.f90 @@ -93,7 +93,6 @@ SUBROUTINE TimeStepByImplicitRK() #if USE_MPI USE MOD_Particle_MPI ,ONLY: IRecvNbOfParticles, MPIParticleSend,MPIParticleRecv,SendNbOfparticles USE MOD_Particle_MPI_Vars ,ONLY: PartMPIExchange -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI #endif /*USE_MPI*/ USE MOD_PIC_Analyze ,ONLY: CalcDepositedCharge USE MOD_part_tools ,ONLY: UpdateNextFreePosition @@ -307,10 +306,10 @@ SUBROUTINE TimeStepByImplicitRK() #endif /*USE_LOADBALANCE*/ IF(DoPrintConvInfo)THEN #if USE_MPI - IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,nParts,1,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM, IERROR) + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,nParts,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) ELSE - CALL MPI_REDUCE(nParts ,iPart,1,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM, IERROR) + CALL MPI_REDUCE(nParts ,iPart,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) END IF #endif /*USE_MPI*/ SWRITE(UNIT_StdOut,'(A,I10)') ' SurfaceFlux-Particles: ',nParts diff --git a/src/timedisc/timedisc_TimeStepByLSERK.f90 b/src/timedisc/timedisc_TimeStepByLSERK.f90 index 8dce149be..f64da0190 100644 --- a/src/timedisc/timedisc_TimeStepByLSERK.f90 +++ b/src/timedisc/timedisc_TimeStepByLSERK.f90 @@ -154,6 +154,7 @@ SUBROUTINE TimeStepByLSERK() IF (PDM%ParticleInside(iPart)) THEN Pt_temp( 1:3,iPart) = PartState(4:6,iPart) PartState(1:3,iPart) = PartState(1:3,iPart) + PartState(4:6,iPart)*b_dt(iStage) + PDM%IsNewPart(iPart) = .FALSE. ! Don't push the velocity component of neutral particles! IF (isPushParticle(iPart)) THEN IF (CalcCoupledPower) CALL CalcCoupledPowerPart(iPart,'before') @@ -166,8 +167,14 @@ SUBROUTINE TimeStepByLSERK() ELSE DO iPart=1,PDM%ParticleVecLength IF (PDM%ParticleInside(iPart)) THEN - Pt_temp( 1:3,iPart) = PartState(4:6,iPart) - RK_a(iStage) * Pt_temp(1:3,iPart) - PartState(1:3,iPart) = PartState(1:3,iPart) + Pt_temp(1:3,iPart)*b_dt(iStage) + IF(.NOT.PDM%IsNewPart(iPart)) THEN + Pt_temp( 1:3,iPart) = PartState(4:6,iPart) - RK_a(iStage) * Pt_temp(1:3,iPart) + PartState(1:3,iPart) = PartState(1:3,iPart) + Pt_temp(1:3,iPart)*b_dt(iStage) + ELSE + Pt_temp( 1:3,iPart) = PartState(4:6,iPart) + PartState(1:3,iPart) = PartState(1:3,iPart) + PDM%IsNewPart(iPart) = .FALSE. + END IF ! Don't push the velocity component of neutral particles! IF (isPushParticle(iPart)) THEN IF (CalcCoupledPower) CALL CalcCoupledPowerPart(iPart,'before') @@ -290,18 +297,15 @@ SUBROUTINE TimeStepByLSERK() IF ((time.GE.DelayTime).OR.(time.EQ.0)) CALL UpdateNextFreePosition() -IF (useDSMC) THEN - IF (time.GE.DelayTime) THEN +IF (time.GE.DelayTime) THEN + ! Direct Simulation Monte Carlo + IF (useDSMC) THEN CALL DSMC_main() -#if USE_LOADBALANCE - CALL LBStartTime(tLBStart) -#endif /*USE_LOADBALANCE*/ - IF(UseSplitAndMerge) CALL SplitAndMerge() -#if USE_LOADBALANCE - CALL LBPauseTime(LB_DSMC,tLBStart) -#endif /*USE_LOADBALANCE*/ END IF + ! Split & Merge: Variable particle weighting + IF(UseSplitAndMerge) CALL SplitAndMerge() END IF + #ifdef EXTRAE CALL extrae_eventandcounters(int(9000001), int8(0)) #endif /*EXTRAE*/ diff --git a/src/timedisc/timedisc_TimeStepByRosenbrock.f90 b/src/timedisc/timedisc_TimeStepByRosenbrock.f90 index 0507f14c3..365202bf1 100644 --- a/src/timedisc/timedisc_TimeStepByRosenbrock.f90 +++ b/src/timedisc/timedisc_TimeStepByRosenbrock.f90 @@ -80,7 +80,6 @@ SUBROUTINE TimeStepByRosenbrock() #if USE_MPI USE MOD_Particle_MPI ,ONLY: IRecvNbOfParticles, MPIParticleSend,MPIParticleRecv,SendNbOfparticles USE MOD_Particle_MPI_Vars ,ONLY: PartMPIExchange -USE MOD_Particle_MPI_Vars ,ONLY: PartMPI #endif /*USE_MPI*/ USE MOD_PIC_Analyze ,ONLY: CalcDepositedCharge USE MOD_part_tools ,ONLY: UpdateNextFreePosition @@ -232,10 +231,10 @@ SUBROUTINE TimeStepByRosenbrock() #endif /*USE_LOADBALANCE*/ IF(DoPrintConvInfo)THEN #if USE_MPI - IF(PartMPI%MPIRoot)THEN - CALL MPI_REDUCE(MPI_IN_PLACE,nParts,1,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM, IERROR) + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,nParts,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) ELSE - CALL MPI_REDUCE(nParts ,iPart,1,MPI_INTEGER,MPI_SUM,0,PartMPI%COMM, IERROR) + CALL MPI_REDUCE(nParts ,iPart,1,MPI_INTEGER,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) END IF #endif /*USE_MPI*/ SWRITE(UNIT_StdOut,'(A,I10)') ' SurfaceFlux-Particles: ',nParts diff --git a/src/timedisc/timedisc_TimeStepPoisson.f90 b/src/timedisc/timedisc_TimeStepPoisson.f90 index 0554e30c7..a3b72ae15 100644 --- a/src/timedisc/timedisc_TimeStepPoisson.f90 +++ b/src/timedisc/timedisc_TimeStepPoisson.f90 @@ -44,8 +44,9 @@ SUBROUTINE TimeStepPoisson() #ifdef PARTICLES USE MOD_PICDepo ,ONLY: Deposition USE MOD_PICInterpolation ,ONLY: InterpolateFieldToParticle -USE MOD_Particle_Vars ,ONLY: PartState, Pt, LastPartPos,PEM, PDM, DelayTime +USE MOD_Particle_Vars ,ONLY: PartState, Pt, LastPartPos,PEM, PDM, DelayTime, Species, PartSpecies USE MOD_Particle_Vars ,ONLY: DoSurfaceFlux, DoForceFreeSurfaceFlux +USE MOD_Particle_Vars ,ONLY: UseVarTimeStep, PartTimeStep, VarTimeStep USE MOD_Particle_Analyze_Tools ,ONLY: CalcCoupledPowerPart USE MOD_Particle_Analyze_Vars ,ONLY: CalcCoupledPower,PCoupl #if (PP_TimeDiscMethod==509) @@ -76,7 +77,7 @@ SUBROUTINE TimeStepPoisson() !----------------------------------------------------------------------------------------------------------------------------------- ! LOCAL VARIABLES INTEGER :: iPart -REAL :: RandVal, dtFrac +REAL :: RandVal, dtFrac, dtVar #if USE_LOADBALANCE REAL :: tLBStart ! load balance #endif /*USE_LOADBALANCE*/ @@ -123,19 +124,26 @@ SUBROUTINE TimeStepPoisson() IF (CalcCoupledPower) PCoupl = 0. ! if output of coupled power is active: reset PCoupl DO iPart=1,PDM%ParticleVecLength IF (PDM%ParticleInside(iPart)) THEN - ! If coupled power output is active and particle carries charge, determine its kinetic energy and store in EDiff + ! Set the particle time step + IF (UseVarTimeStep) THEN + dtVar = dt * PartTimeStep(iPart) + ELSE + dtVar = dt + END IF + ! Set the species-specific time step + IF(VarTimeStep%UseSpeciesSpecific) dtVar = dtVar * Species(PartSpecies(iPart))%TimeStepFactor IF (DoSurfaceFlux .AND. PDM%dtFracPush(iPart)) THEN !DoSurfaceFlux for compiler-optimization if .FALSE. CALL RANDOM_NUMBER(RandVal) - dtFrac = dt * RandVal + dtFrac = dtVar * RandVal PDM%IsNewPart(iPart)=.FALSE. !no IsNewPart-treatment for surffluxparts ELSE - dtFrac = dt + dtFrac = dtVar #if (PP_TimeDiscMethod==509) IF (PDM%IsNewPart(iPart)) THEN ! Don't push the velocity component of neutral particles! IF(isPushParticle(iPart))THEN !-- v(n) => v(n-0.5) by a(n): - PartState(4:6,iPart) = PartState(4:6,iPart) - Pt(1:3,iPart) * dt*0.5 + PartState(4:6,iPart) = PartState(4:6,iPart) - Pt(1:3,iPart) * dtVar*0.5 END IF PDM%IsNewPart(iPart)=.FALSE. !IsNewPart-treatment is now done ELSE @@ -146,6 +154,7 @@ SUBROUTINE TimeStepPoisson() END IF #endif /*(PP_TimeDiscMethod==509)*/ END IF + ! If coupled power output is active and particle carries charge, determine its kinetic energy and store in EDiff IF (CalcCoupledPower) CALL CalcCoupledPowerPart(iPart,'before') #if (PP_TimeDiscMethod==509) IF (DoSurfaceFlux .AND. PDM%dtFracPush(iPart) .AND. .NOT.DoForceFreeSurfaceFlux) THEN @@ -154,7 +163,7 @@ SUBROUTINE TimeStepPoisson() ! Don't push the velocity component of neutral particles! IF(isPushParticle(iPart))THEN !-- v(BC) => v(n+0.5) by a(BC): - PartState(4:6,iPart) = PartState(4:6,iPart) + Pt(1:3,iPart) * (dtFrac - dt*0.5) + PartState(4:6,iPart) = PartState(4:6,iPart) + Pt(1:3,iPart) * (dtFrac - dtVar*0.5) END IF PDM%dtFracPush(iPart) = .FALSE. ELSE IF (DoSurfaceFlux .AND. PDM%dtFracPush(iPart)) THEN !DoForceFreeSurfaceFlux @@ -165,10 +174,10 @@ SUBROUTINE TimeStepPoisson() ! Don't push the velocity component of neutral particles! IF(isPushParticle(iPart))THEN !-- v(n-0.5) => v(n+0.5) by a(n): - PartState(4:6,iPart) = PartState(4:6,iPart) + Pt(1:3,iPart) * dt + PartState(4:6,iPart) = PartState(4:6,iPart) + Pt(1:3,iPart) * dtVar END IF !-- x(n) => x(n+1) by v(n+0.5): - PartState(1:3,iPart) = PartState(1:3,iPart) + PartState(4:6,iPart) * dt + PartState(1:3,iPart) = PartState(1:3,iPart) + PartState(4:6,iPart) * dtVar END IF #else /*(PP_TimeDiscMethod==509)*/ !-- x(n) => x(n+1) by v(n): @@ -231,8 +240,16 @@ SUBROUTINE TimeStepPoisson() IF(DoInterpolation) CALL CalcPartRHS() DO iPart=1,PDM%ParticleVecLength IF (PDM%ParticleInside(iPart)) THEN + ! Set the particle time step + IF (UseVarTimeStep) THEN + dtVar = dt * PartTimeStep(iPart) + ELSE + dtVar = dt + END IF + ! Set the species-specific time step + IF(VarTimeStep%UseSpeciesSpecific) dtVar = dtVar * Species(PartSpecies(iPart))%TimeStepFactor !-- v(n+0.5) => v(n+1) by a(n+1): - velocityAtTime(1:3,iPart) = PartState(4:6,iPart) + Pt(1:3,iPart) * dt*0.5 + velocityAtTime(1:3,iPart) = PartState(4:6,iPart) + Pt(1:3,iPart) * dtVar*0.5 END IF END DO #ifdef EXTRAE @@ -251,17 +268,13 @@ SUBROUTINE TimeStepPoisson() IF ((time.GE.DelayTime).OR.(iter.EQ.0)) CALL UpdateNextFreePosition() -IF (useDSMC) THEN - IF (time.GE.DelayTime) THEN +IF (time.GE.DelayTime) THEN + ! Direct Simulation Monte Carlo + IF (useDSMC) THEN CALL DSMC_main() -#if USE_LOADBALANCE - CALL LBStartTime(tLBStart) -#endif /*USE_LOADBALANCE*/ - IF(UseSplitAndMerge) CALL SplitAndMerge() -#if USE_LOADBALANCE - CALL LBPauseTime(LB_DSMC,tLBStart) -#endif /*USE_LOADBALANCE*/ END IF + ! Split & Merge: Variable particle weighting + IF(UseSplitAndMerge) CALL SplitAndMerge() END IF #endif /*PARTICLES*/ diff --git a/src/timedisc/timedisc_TimeStepPoissonByBorisLeapfrog.f90 b/src/timedisc/timedisc_TimeStepPoissonByBorisLeapfrog.f90 index 9ffd5b3b4..3202d8148 100644 --- a/src/timedisc/timedisc_TimeStepPoissonByBorisLeapfrog.f90 +++ b/src/timedisc/timedisc_TimeStepPoissonByBorisLeapfrog.f90 @@ -263,18 +263,15 @@ SUBROUTINE TimeStepPoissonByBorisLeapfrog() IF ((time.GE.DelayTime).OR.(iter.EQ.0)) CALL UpdateNextFreePosition() -IF (useDSMC) THEN - IF (time.GE.DelayTime) THEN +IF (time.GE.DelayTime) THEN + ! Direct Simulation Monte Carlo + IF (useDSMC) THEN CALL DSMC_main() -#if USE_LOADBALANCE - CALL LBStartTime(tLBStart) -#endif /*USE_LOADBALANCE*/ - IF(UseSplitAndMerge) CALL SplitAndMerge() -#if USE_LOADBALANCE - CALL LBPauseTime(LB_DSMC,tLBStart) -#endif /*USE_LOADBALANCE*/ END IF + ! Split & Merge: Variable particle weighting + IF(UseSplitAndMerge) CALL SplitAndMerge() END IF + #ifdef EXTRAE CALL extrae_eventandcounters(int(9000001), int8(0)) #endif /*EXTRAE*/ diff --git a/src/timedisc/timedisc_TimeStepPoissonByHigueraCary.f90 b/src/timedisc/timedisc_TimeStepPoissonByHigueraCary.f90 index 9c599e4ff..24c742a6a 100644 --- a/src/timedisc/timedisc_TimeStepPoissonByHigueraCary.f90 +++ b/src/timedisc/timedisc_TimeStepPoissonByHigueraCary.f90 @@ -251,18 +251,15 @@ SUBROUTINE TimeStepPoissonByHigueraCary() IF ((time.GE.DelayTime).OR.(iter.EQ.0)) CALL UpdateNextFreePosition() -IF (useDSMC) THEN - IF (time.GE.DelayTime) THEN +IF (time.GE.DelayTime) THEN + ! Direct Simulation Monte Carlo + IF (useDSMC) THEN CALL DSMC_main() -#if USE_LOADBALANCE - CALL LBStartTime(tLBStart) -#endif /*USE_LOADBALANCE*/ - IF(UseSplitAndMerge) CALL SplitAndMerge() -#if USE_LOADBALANCE - CALL LBPauseTime(LB_DSMC,tLBStart) -#endif /*USE_LOADBALANCE*/ END IF + ! Split & Merge: Variable particle weighting + IF(UseSplitAndMerge) CALL SplitAndMerge() END IF + #ifdef EXTRAE CALL extrae_eventandcounters(int(9000001), int8(0)) #endif /*EXTRAE*/ diff --git a/src/timedisc/timedisc_TimeStepPoissonByLSERK.f90 b/src/timedisc/timedisc_TimeStepPoissonByLSERK.f90 index 0376e53a0..eaf2c8af7 100644 --- a/src/timedisc/timedisc_TimeStepPoissonByLSERK.f90 +++ b/src/timedisc/timedisc_TimeStepPoissonByLSERK.f90 @@ -369,17 +369,13 @@ SUBROUTINE TimeStepPoissonByLSERK() #ifdef PARTICLES IF ((time.GE.DelayTime).OR.(iter.EQ.0)) CALL UpdateNextFreePosition() -IF (useDSMC) THEN - IF (time.GE.DelayTime) THEN +IF (time.GE.DelayTime) THEN + ! Direct Simulation Monte Carlo + IF (useDSMC) THEN CALL DSMC_main() -#if USE_LOADBALANCE - CALL LBStartTime(tLBStart) -#endif /*USE_LOADBALANCE*/ - IF(UseSplitAndMerge) CALL SplitAndMerge() -#if USE_LOADBALANCE - CALL LBPauseTime(LB_DSMC,tLBStart) -#endif /*USE_LOADBALANCE*/ END IF + ! Split & Merge: Variable particle weighting + IF(UseSplitAndMerge) CALL SplitAndMerge() END IF #endif /*PARTICLES*/ diff --git a/src/timedisc/timedisc_TimeStep_BGK.f90 b/src/timedisc/timedisc_TimeStep_BGK.f90 index a8287a4e6..8c7979f9f 100644 --- a/src/timedisc/timedisc_TimeStep_BGK.f90 +++ b/src/timedisc/timedisc_TimeStep_BGK.f90 @@ -52,6 +52,7 @@ SUBROUTINE TimeStep_BGK() #if USE_MPI USE MOD_Particle_MPI ,ONLY: IRecvNbOfParticles, MPIParticleSend,MPIParticleRecv,SendNbOfparticles USE MOD_Particle_MPI_Vars ,ONLY: DoParticleLatencyHiding +USE MOD_Globals ,ONLY: CollectiveStop #endif /*USE_MPI*/ USE MOD_BGK ,ONLY: BGK_main, BGK_DSMC_main USE MOD_BGK_Vars ,ONLY: CoupledBGKDSMC,DoBGKCellAdaptation @@ -150,10 +151,6 @@ SUBROUTINE TimeStep_BGK() (Time.ge.(1-DSMC%TimeFracSamp)*TEnd) .OR. & WriteMacroVolumeValues ) THEN CALL UpdateNextFreePosition(.TRUE.) !postpone UNFP for CollisMode=0 to next IterDisplayStep or when needed for DSMC-Sampling -ELSE IF (PDM%nextFreePosition(PDM%CurrentNextFreePosition+1).GT.PDM%maxParticleNumber .OR. & - PDM%nextFreePosition(PDM%CurrentNextFreePosition+1).EQ.0) THEN - ! gaps in PartState are not filled until next UNFP and array might overflow more easily! - CALL abort(__STAMP__,'maximum nbr of particles reached!') END IF #if USE_MPI @@ -161,8 +158,8 @@ SUBROUTINE TimeStep_BGK() CALL MPIParticleSend(.TRUE.) #endif /*USE_MPI*/ -IF(DoBGKCellAdaptation)THEN - IF(Symmetry%Order.EQ.2)THEN +IF(DoBGKCellAdaptation.OR.(CoupledBGKDSMC.AND.DSMC%UseOctree)) THEN + IF(Symmetry%Order.EQ.2) THEN DO iPart=1,PDM%ParticleVecLength IF (PDM%ParticleInside(iPart)) THEN ! Store reference position in LastPartPos array to reduce memory demand @@ -177,7 +174,7 @@ SUBROUTINE TimeStep_BGK() END IF END DO END IF ! Symmetry%Order.EQ.2 -END IF ! DoBGKCellAdaptation +END IF ! DoBGKCellAdaptation.OR.(CoupledBGKDSMC.AND.DSMC%UseOctree) IF(UseRotRefFrame) THEN DO iPart = 1,PDM%ParticleVecLength @@ -198,17 +195,19 @@ SUBROUTINE TimeStep_BGK() #if USE_MPI IF(DoParticleLatencyHiding)THEN - IF (CoupledBGKDSMC) THEN - CALL BGK_DSMC_main(1) - ELSE + ! IF (CoupledBGKDSMC) THEN + ! CALL BGK_DSMC_main(1) + ! ELSE CALL BGK_main(1) - END IF + ! END IF END IF ! DoParticleLatencyHiding ! finish communication CALL MPIParticleRecv(.TRUE.) #endif /*USE_MPI*/ +! After MPI communication of particles, call UNFP including the MPI particles +CALL UpdateNextFreePosition() !#ifdef EXTRAE !CALL extrae_eventandcounters(int(9000001), int8(51)) @@ -219,11 +218,11 @@ SUBROUTINE TimeStep_BGK() !#endif /*EXTRAE*/ #if USE_MPI IF(DoParticleLatencyHiding)THEN - IF (CoupledBGKDSMC) THEN - CALL BGK_DSMC_main(2) - ELSE + ! IF (CoupledBGKDSMC) THEN + ! CALL BGK_DSMC_main(2) + ! ELSE CALL BGK_main(2) - END IF + ! END IF ELSE #endif /*USE_MPI*/ IF (CoupledBGKDSMC) THEN diff --git a/src/timedisc/timedisc_TimeStep_DSMC.f90 b/src/timedisc/timedisc_TimeStep_DSMC.f90 index 13d5041af..0be6be9d0 100644 --- a/src/timedisc/timedisc_TimeStep_DSMC.f90 +++ b/src/timedisc/timedisc_TimeStep_DSMC.f90 @@ -52,6 +52,7 @@ SUBROUTINE TimeStep_DSMC() USE MOD_SurfaceModel_Vars ,ONLY: nPorousBC USE MOD_vMPF ,ONLY: SplitAndMerge USE MOD_part_RHS ,ONLY: CalcPartRHSRotRefFrame +USE MOD_part_pos_and_velo ,ONLY: SetParticleVelocity USE MOD_Part_Tools ,ONLY: InRotRefFrameCheck USE MOD_Part_Tools ,ONLY: CalcPartSymmetryPos #if USE_MPI @@ -77,6 +78,19 @@ SUBROUTINE TimeStep_DSMC() REAL :: tLBStart #endif /*USE_LOADBALANCE*/ !=================================================================================================================================== +! for reservoir simulation: no surface flux, particle push, tracking, ... +IF (DSMC%ReservoirSimu) THEN ! fix grid should be defined for reservoir simu + CALL UpdateNextFreePosition() + CALL DSMC_main() + IF(DSMC%CompareLandauTeller) THEN + DO iPart=1,PDM%ParticleVecLength + PDM%nextFreePosition(iPart)=iPart + END DO + CALL SetParticleVelocity(1,1,PDM%ParticleVecLength) + END IF + RETURN +END IF + #if USE_LOADBALANCE CALL LBStartTime(tLBStart) #endif /*USE_LOADBALANCE*/ @@ -193,10 +207,6 @@ SUBROUTINE TimeStep_DSMC() (Time.ge.(1-DSMC%TimeFracSamp)*TEnd) .OR. & WriteMacroVolumeValues.OR.WriteMacroSurfaceValues ) THEN CALL UpdateNextFreePosition() !postpone UNFP for CollisMode=0 to next IterDisplayStep or when needed for DSMC-Sampling -ELSE IF (PDM%nextFreePosition(PDM%CurrentNextFreePosition+1).GT.PDM%maxParticleNumber .OR. & - PDM%nextFreePosition(PDM%CurrentNextFreePosition+1).EQ.0) THEN - ! gaps in PartState are not filled until next UNFP and array might overflow more easily! - CALL abort(__STAMP__,'maximum nbr of particles reached!') END IF IF(DSMC%UseOctree)THEN @@ -237,16 +247,9 @@ SUBROUTINE TimeStep_DSMC() CALL DSMC_main() -#if USE_LOADBALANCE -CALL LBStartTime(tLBStart) -#endif /*USE_LOADBALANCE*/ - +! Split & Merge: Variable particle weighting IF(UseSplitAndMerge) CALL SplitAndMerge() -#if USE_LOADBALANCE -CALL LBPauseTime(LB_DSMC,tLBStart) -#endif /*USE_LOADBALANCE*/ - END SUBROUTINE TimeStep_DSMC diff --git a/src/timedisc/timedisc_TimeStep_DSMC_Debug.f90 b/src/timedisc/timedisc_TimeStep_DSMC_Debug.f90 deleted file mode 100644 index 0ed714231..000000000 --- a/src/timedisc/timedisc_TimeStep_DSMC_Debug.f90 +++ /dev/null @@ -1,135 +0,0 @@ -!================================================================================================================================== -! Copyright (c) 2010 - 2018 Prof. Claus-Dieter Munz and Prof. Stefanos Fasoulas -! -! This file is part of PICLas (piclas.boltzplatz.eu/piclas/piclas). PICLas is free software: you can redistribute it and/or modify -! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 -! of the License, or (at your option) any later version. -! -! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty -! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. -! -! You should have received a copy of the GNU General Public License along with PICLas. If not, see . -!================================================================================================================================== -#include "piclas.h" - - -#if (PP_TimeDiscMethod==42) -MODULE MOD_TimeStep -!=================================================================================================================================== -! Module for the Temporal discretization -!=================================================================================================================================== -! MODULES -! IMPLICIT VARIABLE HANDLING -IMPLICIT NONE -PRIVATE -!----------------------------------------------------------------------------------------------------------------------------------- -PUBLIC :: TimeStep_DSMC_Debug -!=================================================================================================================================== -CONTAINS - - -SUBROUTINE TimeStep_DSMC_Debug() -!=================================================================================================================================== -! Hesthaven book, page 64 -! Low-Storage Runge-Kutta integration of degree 4 with 5 stages. -! This procedure takes the current time t, the time step dt and the solution at -! the current time U(t) and returns the solution at the next time level. -!=================================================================================================================================== -! MODULES -USE MOD_PreProc -USE MOD_Globals ,ONLY: abort -USE MOD_TimeDisc_Vars ,ONLY: dt -#ifdef PARTICLES -USE MOD_Particle_Vars ,ONLY: DoSurfaceFlux -USE MOD_Particle_Vars ,ONLY: PartState, LastPartPos, PDM,PEM -USE MOD_DSMC_Vars ,ONLY: DSMC -USE MOD_DSMC ,ONLY: DSMC_main -USE MOD_part_tools ,ONLY: UpdateNextFreePosition -USE MOD_part_emission ,ONLY: ParticleInserting -USE MOD_part_pos_and_velo ,ONLY: SetParticleVelocity -USE MOD_Particle_SurfFlux ,ONLY: ParticleSurfaceflux -USE MOD_Particle_Tracking ,ONLY: PerformTracking -USE MOD_Particle_Tracking_vars ,ONLY: tTracking,MeasureTrackTime -#if USE_MPI -USE MOD_Particle_MPI ,ONLY: IRecvNbOfParticles, MPIParticleSend,MPIParticleRecv,SendNbOfparticles -#endif /*USE_MPI*/ -#endif -! IMPLICIT VARIABLE HANDLING -IMPLICIT NONE -!----------------------------------------------------------------------------------------------------------------------------------- -! INPUT VARIABLES -!----------------------------------------------------------------------------------------------------------------------------------- -! LOCAL VARIABLES -INTEGER :: iPart -REAL :: timeStart, timeEnd, RandVal, dtFrac -!=================================================================================================================================== -IF(DSMC%UseOctree) CALL abort(__STAMP__,'Particles-DSMC-UseOctree = T not allowed for RESERVOIR simulation') - -IF (DSMC%ReservoirSimu) THEN ! fix grid should be defined for reservoir simu - - CALL UpdateNextFreePosition() - - CALL DSMC_main() - - IF(DSMC%CompareLandauTeller) THEN - DO iPart=1,PDM%ParticleVecLength - PDM%nextFreePosition(iPart)=iPart - END DO - CALL SetParticleVelocity(1,1,PDM%ParticleVecLength) - END IF -ELSE - IF (DoSurfaceFlux) THEN - CALL ParticleSurfaceflux() - DO iPart=1,PDM%ParticleVecLength - IF (PDM%ParticleInside(iPart)) THEN - IF (.NOT.PDM%dtFracPush(iPart)) THEN - LastPartPos(1:3,iPart)=PartState(1:3,iPart) - PEM%LastGlobalElemID(iPart)=PEM%GlobalElemID(iPart) - PartState(1:3,iPart) = PartState(1:3,iPart) + PartState(4:6,iPart) * dt - ELSE !dtFracPush (SurfFlux): LastPartPos and LastElem already set! - CALL RANDOM_NUMBER(RandVal) - dtFrac = dt * RandVal - PartState(1:3,iPart) = PartState(1:3,iPart) + PartState(4:6,iPart) * dtFrac - PDM%dtFracPush(iPart) = .FALSE. - END IF - END IF - END DO - ELSE - LastPartPos(1:3,1:PDM%ParticleVecLength)=PartState(1:3,1:PDM%ParticleVecLength) - ! bugfix if more than 2.x mio (2000001) particle per process - ! tested with 64bit Ubuntu 12.04 backports - DO iPart = 1, PDM%ParticleVecLength - PEM%LastGlobalElemID(iPart)=PEM%GlobalElemID(iPart) - END DO - !PEM%LastGlobalElemID(1:PDM%ParticleVecLength)=PEM%GlobalElemID(1:PDM%ParticleVecLength) - PartState(1:3,1:PDM%ParticleVecLength) = PartState(1:3,1:PDM%ParticleVecLength) + PartState(4:6,1:PDM%ParticleVecLength) * dt - END IF -#if USE_MPI - ! open receive buffer for number of particles - CALL IRecvNbOfParticles() -#endif /*USE_MPI*/ - IF(MeasureTrackTime) CALL CPU_TIME(TimeStart) - ! actual tracking - CALL PerformTracking() - IF(MeasureTrackTime) THEN - CALL CPU_TIME(TimeEnd) - tTracking=tTracking+TimeEnd-TimeStart - END IF -#if USE_MPI - ! send number of particles - CALL SendNbOfParticles() - ! finish communication of number of particles and send particles - CALL MPIParticleSend() - ! finish communication - CALL MPIParticleRecv() -#endif /*USE_MPI*/ - CALL ParticleInserting() - CALL UpdateNextFreePosition() - CALL DSMC_main() -END IF - -END SUBROUTINE TimeStep_DSMC_Debug - - -END MODULE MOD_TimeStep -#endif diff --git a/src/timedisc/timedisc_TimeStep_FPFlow.f90 b/src/timedisc/timedisc_TimeStep_FPFlow.f90 index 315969555..9bc410564 100644 --- a/src/timedisc/timedisc_TimeStep_FPFlow.f90 +++ b/src/timedisc/timedisc_TimeStep_FPFlow.f90 @@ -124,11 +124,6 @@ SUBROUTINE TimeStep_FPFlow() (Time.ge.(1-DSMC%TimeFracSamp)*TEnd) .OR. & WriteMacroVolumeValues ) THEN CALL UpdateNextFreePosition() !postpone UNFP for CollisMode=0 to next IterDisplayStep or when needed for DSMC-Sampling -ELSE IF (PDM%nextFreePosition(PDM%CurrentNextFreePosition+1).GT.PDM%maxParticleNumber .OR. & - PDM%nextFreePosition(PDM%CurrentNextFreePosition+1).EQ.0) THEN - CALL abort(& -__STAMP__,& -'maximum nbr of particles reached!') !gaps in PartState are not filled until next UNFP and array might overflow more easily! END IF IF (CoupledFPDSMC) THEN diff --git a/src/timedisc/timedisc_TimeStep_Radiation.f90 b/src/timedisc/timedisc_TimeStep_Radiation.f90 new file mode 100644 index 000000000..9ceff30a0 --- /dev/null +++ b/src/timedisc/timedisc_TimeStep_Radiation.f90 @@ -0,0 +1,53 @@ +!================================================================================================================================== +! Copyright (c) 2010 - 2018 Prof. Claus-Dieter Munz and Prof. Stefanos Fasoulas +! +! This file is part of PICLas (gitlab.com/piclas/piclas). PICLas is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 +! of the License, or (at your option) any later version. +! +! PICLas is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty +! of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License v3.0 for more details. +! +! You should have received a copy of the GNU General Public License along with PICLas. If not, see . +!================================================================================================================================== +#include "piclas.h" + + +#if (PP_TimeDiscMethod==600) +MODULE MOD_TimeStep +!=================================================================================================================================== +! Module for the Temporal discretization +!=================================================================================================================================== +! MODULES +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +PRIVATE +!----------------------------------------------------------------------------------------------------------------------------------- +PUBLIC :: TimeStep_Radiation +!=================================================================================================================================== +CONTAINS + +SUBROUTINE TimeStep_Radiation() +!=================================================================================================================================== +!> Radiation Solver and Radiative Transfer Solver +!=================================================================================================================================== +! MODULES +USE MOD_RadTransport, ONLY: RadTrans_main +USE MOD_RadTrans_Output, ONLY: WriteRadiationToHDF5 +! IMPLICIT VARIABLE HANDLING +IMPLICIT NONE +!----------------------------------------------------------------------------------------------------------------------------------- +! INPUT VARIABLES +!----------------------------------------------------------------------------------------------------------------------------------- +! LOCAL VARIABLES + +!=================================================================================================================================== + +CALL RadTrans_main() +CALL WriteRadiationToHDF5() + +END SUBROUTINE TimeStep_Radiation + + +END MODULE MOD_TimeStep +#endif diff --git a/src/timedisc/timedisc_init.f90 b/src/timedisc/timedisc_init.f90 index 971ac1992..c9ec8e387 100644 --- a/src/timedisc/timedisc_init.f90 +++ b/src/timedisc/timedisc_init.f90 @@ -200,8 +200,6 @@ SUBROUTINE InitTimeDisc() SWRITE(UNIT_stdOut,'(A)') ' Method of time integration: Direct Simulation Monte Carlo (DSMC)' #elif (PP_TimeDiscMethod==6) SWRITE(UNIT_stdOut,'(A)') ' Method of time integration: LSERK4-14 ' -#elif (PP_TimeDiscMethod==42) - SWRITE(UNIT_stdOut,'(A)') ' Method of time integration: DSMC Reservoir and Debug' #elif (PP_TimeDiscMethod==120) SWRITE(UNIT_stdOut,'(A)') ' Method of time integration: Heun/Crank-Nicolson1-2-2' #elif (PP_TimeDiscMethod==121) @@ -239,7 +237,9 @@ SUBROUTINE InitTimeDisc() SWRITE(UNIT_stdOut,'(A)') ' Method of time integration: Boris-Leapfrog, Poisson' #elif (PP_TimeDiscMethod==509) SWRITE(UNIT_stdOut,'(A)') ' Method of time integration: Leapfrog, Poisson' -# endif +#elif (PP_TimeDiscMethod==600) + SWRITE(UNIT_stdOut,'(A)') ' Method of time integration: Radiation' +#endif RKdtFrac = 1. RKdtFracTotal = 1. @@ -365,7 +365,9 @@ SUBROUTINE UpdateTimeStep() #endif /*USE_LOADBALANCE*/ #if (PP_TimeDiscMethod==509) USE MOD_TimeDisc_Vars ,ONLY: iter,dt_old +#if USE_MPI USE MOD_Globals ,ONLY: MPIRoot +#endif /*USE_MPI*/ #endif /*(PP_TimeDiscMethod==509)*/ ! IMPLICIT VARIABLE HANDLING IMPLICIT NONE diff --git a/src/timedisc/timedisc_vars.f90 b/src/timedisc/timedisc_vars.f90 index 199967af8..fed719aac 100644 --- a/src/timedisc/timedisc_vars.f90 +++ b/src/timedisc/timedisc_vars.f90 @@ -100,7 +100,7 @@ MODULE MOD_TimeDisc_Vars #endif /*PP_NodeType*/ #endif -#if ((PP_TimeDiscMethod==4) || (PP_TimeDiscMethod==42)) +#if ((PP_TimeDiscMethod==4)) INTEGER,PARAMETER :: nRKStages=1 #endif diff --git a/tools/Setup_ModuleEnv/InstallGCC.sh b/tools/Setup_ModuleEnv/InstallGCC.sh index ca83abe91..c186f1166 100755 --- a/tools/Setup_ModuleEnv/InstallGCC.sh +++ b/tools/Setup_ModuleEnv/InstallGCC.sh @@ -94,7 +94,8 @@ fi #GCCVERSION='12.2.0' # Check requirements and update the pre-requisites inquiry below if necessary -GCCVERSION='13.1.0' +#GCCVERSION='13.1.0' +GCCVERSION='13.2.0' # -------------------------------------------------------------------------------------------------- # Check pre-requisites diff --git a/tools/Setup_ModuleEnv/InstallHDF5.sh b/tools/Setup_ModuleEnv/InstallHDF5.sh index 3bd9bee58..780722d76 100755 --- a/tools/Setup_ModuleEnv/InstallHDF5.sh +++ b/tools/Setup_ModuleEnv/InstallHDF5.sh @@ -63,16 +63,37 @@ do then LOADMODULES=0 # Set desired versions - USECOMPILERVERSION=13.1.0 - USEMPIVERSION=4.1.5 + + # GCC + #USECOMPILERVERSION=13.1.0 + USECOMPILERVERSION=13.2.0 + + # OpenMPI + #MPINAMES='openmpi' + #USEMPIVERSION=4.1.5 + + # MPICH + MPINAMES='mpich' + USEMPIVERSION=4.1.2 + + # MPICH "debug", which uses MPICH installation with --with-device=ch3:sock. + # This will use the older ch3:sock channel that does not busy poll. + # This channel will be slower for intra-node communication, but it will perform much better in the oversubscription scenario. + #MPINAMES='mpich-debug' + #USEMPIVERSION=4.1.2 + # Force --rerun via 'set' echo "" - echo "Running '-m' with GCC $USECOMPILERVERSION and OpenMPI $USEMPIVERSION" + echo "Running '-m' with GCC $USECOMPILERVERSION and $MPINAMES $USEMPIVERSION" set -- -rerun break fi done +if [[ $LOADMODULES -eq 1 ]]; then + MPINAMES='openmpi mpich mpich-debug' +fi + NBROFCORES=$(grep ^cpu\\scores /proc/cpuinfo | uniq | awk '{print $4}') INSTALLDIR=/opt SOURCESDIR=/opt/sources @@ -105,7 +126,6 @@ TARFILE=${SOURCESDIR}/hdf5-${HDF5VERSION}.tar.gz # Change to sources directors cd ${SOURCESDIR} -pwd echo -e "Download HF5 version ${GREEN}${HDF5VERSION}${NC}." read -p "Press [Enter] to continue or [Crtl+c] to abort!" @@ -239,7 +259,6 @@ for WHICHCOMPILER in ${COMPILERNAMES}; do # ============================================================================================================================================================================ #--- build hdf5 with mpi # ============================================================================================================================================================================ - MPINAMES='openmpi mpich' for WHICHMPI in ${MPINAMES}; do echo "${GREEN} $WHICHMPI ------------------------------------------------------------------------------${NC}" if [ ! -d "${INSTALLDIR}/modules/modulefiles/libraries/hdf5/${HDF5VERSION}/${WHICHCOMPILER}/${COMPILERVERSION}/${WHICHMPI}" ]; then diff --git a/tools/Setup_ModuleEnv/InstallHOPR.sh b/tools/Setup_ModuleEnv/InstallHOPR.sh index 43c12a44d..a6e3eba14 100755 --- a/tools/Setup_ModuleEnv/InstallHOPR.sh +++ b/tools/Setup_ModuleEnv/InstallHOPR.sh @@ -79,6 +79,8 @@ load_module () { # Check command line arguments RERUNMODE=0 LOADMODULES=1 +# default to openmpi +WHICHMPI='openmpi' for ARG in "$@" do @@ -105,14 +107,35 @@ do #GCCVERSION=10.1.0 #GCCVERSION=10.2.0 #GCCVERSION=11.2.0 - GCCVERSION=13.1.0 + #GCCVERSION=13.1.0 + GCCVERSION=13.2.0 #OPENMPIVERSION=3.1.4 #OPENMPIVERSION=4.0.1 #OPENMPIVERSION=4.0.2 #OPENMPIVERSION=3.1.6 #OPENMPIVERSION=4.1.1 - OPENMPIVERSION=4.1.5 + #OPENMPIVERSION=4.1.5 + + MPICHVERSION=4.1.2 + + # chose which mpi you want to have installed (openmpi or mpich), default is openmpi + if [[ -n ${MPICHVERSION} ]]; then + # Set mpich or mpich-debug + # MPICH "debug", which uses MPICH installation with --with-device=ch3:sock. + # This will use the older ch3:sock channel that does not busy poll. + # This channel will be slower for intra-node communication, but it will perform much better in the oversubscription scenario. + WHICHMPI='mpich' + #WHICHMPI='mpich-debug' + MPIVERSION=${MPICHVERSION} + else + if [[ -z ${OPENMPIVERSION} ]]; then + echo "${RED}ERROR: Set either OPENMPIVERSION or MPICHVERSION in InstallPETSc.sh when running with '-m'${NC}. Exit." + exit + else + MPIVERSION=${OPENMPIVERSION} + fi + fi #HDF5VERSION=1.10.5 #HDF5VERSION=1.10.6 @@ -159,14 +182,14 @@ if [[ -n $(module purge 2>&1) ]]; then exit fi -# take the first gcc compiler installed with first compatible openmpi and hdf5 +# take the first gcc compiler installed with first compatible openmpi/mpich and hdf5 echo " " if [[ $LOADMODULES -eq 1 ]]; then CMAKEVERSION=$(ls ${MODULESDIR}/utilities/cmake/ | sed 's/ /\n/g' | grep -i "[0-9]\." | head -n 1 | tail -n 1) GCCVERSION=$(ls ${MODULESDIR}/compilers/gcc/ | sed 's/ /\n/g' | grep -i "[0-9]\." | head -n 1 | tail -n 1) - OPENMPIVERSION=$(ls ${MODULESDIR}/MPI/openmpi/ | sed 's/ /\n/g' | grep -i "[0-9]\." | head -n 1 | tail -n 1) + MPIVERSION=$(ls ${MODULESDIR}/MPI/${WHICHMPI}/ | sed 's/ /\n/g' | grep -i "[0-9]\." | head -n 1 | tail -n 1) HDF5VERSION=$(ls ${MODULESDIR}/libraries/hdf5/ | sed 's/ /\n/g' | grep -i "[0-9]\." | head -n 1 | tail -n 1) - echo -e "Modules found automatically.\n\nCMAKEVERSION=${CMAKEVERSION}\nGCCVERSION=${GCCVERSION}\nOPENMPIVERSION=${OPENMPIVERSION}\nHDF5VERSION=${HDF5VERSION}\n\nWARNING: The combination might not be possible!" + echo -e "Modules found automatically.\n\nCMAKEVERSION=${CMAKEVERSION}\nGCCVERSION=${GCCVERSION}\n${WHICHMPI}-MPIVERSION=${MPIVERSION}\nHDF5VERSION=${HDF5VERSION}\n\nWARNING: The combination might not be possible!" if [[ ${RERUNMODE} -eq 0 ]]; then read -p "Press [Enter] to continue or [Crtl+c] to abort!" fi @@ -175,11 +198,11 @@ else fi check_module "cmake" "${CMAKEVERSION}" -check_module "gcc " "${GCCVERSION}" -check_module "mpi " "${OPENMPIVERSION}" -check_module "hdf5 " "${HDF5VERSION}" +check_module "gcc" "${GCCVERSION}" +check_module "${WHICHMPI}" "${MPIVERSION}" +check_module "hdf5" "${HDF5VERSION}" -HOPRMODULEFILEDIR=${MODULESDIR}/utilities/hopr/${HOPRVERSION}/gcc/${GCCVERSION}/openmpi/${OPENMPIVERSION}/hdf5 +HOPRMODULEFILEDIR=${MODULESDIR}/utilities/hopr/${HOPRVERSION}/gcc/${GCCVERSION}/${WHICHMPI}/${MPIVERSION}/hdf5 MODULEFILE=${HOPRMODULEFILEDIR}/${HDF5VERSION} # if no HOPR module for this compiler found, install HOPR and create module @@ -190,8 +213,8 @@ if [ ! -e "${MODULEFILE}" ]; then module purge load_module "cmake/${CMAKEVERSION}" load_module "gcc/${GCCVERSION}" - load_module "openmpi/${OPENMPIVERSION}/gcc/${GCCVERSION}" - load_module "hdf5/${HDF5VERSION}/gcc/${GCCVERSION}/openmpi/${OPENMPIVERSION}" + load_module "${WHICHMPI}/${MPIVERSION}/gcc/${GCCVERSION}" + load_module "hdf5/${HDF5VERSION}/gcc/${GCCVERSION}/${WHICHMPI}/${MPIVERSION}" module list echo " " echo -e "$GREEN""Important: If the compilation step fails, run the script again and if it still fails \n1) try compiling single, .i.e., remove -j from make -j or \n2) try make -j 2 (not all available threads)$NC" @@ -202,7 +225,7 @@ if [ ! -e "${MODULEFILE}" ]; then fi # Install destination - HOPRINSTALLDIR=/opt/hopr/${HOPRVERSION}/gcc-${GCCVERSION}/openmpi-${OPENMPIVERSION}/hdf5-${HDF5VERSION} + HOPRINSTALLDIR=/opt/hopr/${HOPRVERSION}/gcc-${GCCVERSION}/${WHICHMPI}-${MPIVERSION}/hdf5-${HDF5VERSION} # Create and change to install directory mkdir -p ${HOPRINSTALLDIR} @@ -308,9 +331,10 @@ if [ ! -e "${MODULEFILE}" ]; then sed -i 's/hoprversion/'${HOPRVERSION}'/gI' ${MODULEFILE} sed -i 's/CMAKEVERSIONFLAG/'${CMAKEVERSION}'/gI' ${MODULEFILE} sed -i 's/GCCVERSIONFLAG/'${GCCVERSION}'/gI' ${MODULEFILE} - sed -i 's/MPIVERSIONFLAG/'${OPENMPIVERSION}'/gI' ${MODULEFILE} + sed -i 's/MPIVERSIONFLAG/'${MPIVERSION}'/gI' ${MODULEFILE} sed -i 's/HDF5VERSIONFLAG/'${HDF5VERSION}'/gI' ${MODULEFILE} sed -i 's\HOPRTOPDIR\'${HOPRBUILDDIR}'\gI' ${MODULEFILE} + sed -i 's\HOPRWHICHMPI\'${WHICHMPI}'\gI' ${MODULEFILE} else echo -e "$RED""No module file created for HOPR-${HOPRVERSION} for GCC-${GCCVERSION}$NC" echo -e "$RED""no installation found in ${HOPRBUILDDIR}/bin$NC" diff --git a/tools/Setup_ModuleEnv/InstallMPIallCOMPILERS.sh b/tools/Setup_ModuleEnv/InstallMPIallCOMPILERS.sh index fa5e37843..66d20d13c 100755 --- a/tools/Setup_ModuleEnv/InstallMPIallCOMPILERS.sh +++ b/tools/Setup_ModuleEnv/InstallMPIallCOMPILERS.sh @@ -46,7 +46,9 @@ fi # -------------------------------------------------------------------------------------------------- NBROFCORES=$(grep ^cpu\\scores /proc/cpuinfo | uniq | awk '{print $4}') # chose which mpi you want to have installed (openmpi or mpich) -WHICHMPI=openmpi +#WHICHMPI=openmpi +WHICHMPI=mpich +#WHICHMPI=mpich-debug # choose for which compilers mpi is build (gcc or intel) WHICHCOMPILER=gcc @@ -59,6 +61,7 @@ if [[ ! -f ${TEMPLATEPATH} ]]; then exit fi +CONFIGSUFFIX='' if [ "${WHICHMPI}" == "openmpi" ]; then # DOWNLOAD and INSTALL OPENMPI (example OpenMPI-2.1.6) #MPIVERSION=2.1.6 @@ -72,13 +75,21 @@ if [ "${WHICHMPI}" == "openmpi" ]; then MPIVERSION=4.1.5 elif [ "${WHICHMPI}" == "mpich" ]; then # DOWNLOAD and INSTALL MPICH (example mpich-3.2.0) - MPIVERSION=3.2 + #MPIVERSION=3.2 + MPIVERSION=4.1.2 +elif [ "${WHICHMPI}" == "mpich-debug" ]; then + # DOWNLOAD and INSTALL MPICH (example mpich-3.2.0) + #MPIVERSION=3.2 + MPIVERSION=4.1.2 + CONFIGSUFFIX='--with-device=ch3:sock' else echo -e "${RED}ERROR: Setting is neither 'openmpi' nor 'mpich'${NC}" echo -e "${RED}ERROR: no mpi installed will be installed. Exit.${NC}" exit fi +WHICHMPISHORT=$(echo $WHICHMPI | cut -d "-" -f1) +WHICHMPIDEBUG=$(echo $WHICHMPI | cut -d "-" -f2) MPIINSTALLDIR=${INSTALLDIR}/${WHICHMPI}/${MPIVERSION} COMPILERPREFIX=compilers/ # required for modules 5.0.0 COMPILERPREFIX= @@ -103,6 +114,7 @@ if [ "${WHICHCOMPILER}" == "gcc" ] || [ "${WHICHCOMPILER}" == "intel" ]; then MPIMODULEFILE=${MPIMODULEFILEDIR}/${COMPILERVERSION} BUILDDIR=${SOURCESDIR}/${WHICHMPI}-${MPIVERSION}/build_${WHICHCOMPILER}-${COMPILERVERSION} TARFILE=${SOURCESDIR}/${WHICHMPI}-${MPIVERSION}.tar.gz + TARFILESHORT=${SOURCESDIR}/${WHICHMPISHORT}-${MPIVERSION}.tar.gz # Remove INSTALL module directory during re-run if [[ -n ${1} ]]; then @@ -144,21 +156,21 @@ if [ "${WHICHCOMPILER}" == "gcc" ] || [ "${WHICHCOMPILER}" == "intel" ]; then cd ${SOURCESDIR} # Download tar.gz file - if [[ ! -f ${TARFILE} ]]; then - if [ "${WHICHMPI}" == "openmpi" ]; then + if [[ ! -f ${TARFILESHORT} ]]; then + if [ "${WHICHMPISHORT}" == "openmpi" ]; then wget "https://www.open-mpi.org/software/ompi/v${MPIVERSION%.*}/downloads/openmpi-${MPIVERSION}.tar.gz" - elif [ "${WHICHMPI}" == "mpich" ]; then + elif [ "${WHICHMPISHORT}" == "mpich" ]; then wget "http://www.mpich.org/static/downloads/${MPIVERSION}/mpich-${MPIVERSION}.tar.gz" fi fi # Check if tar.gz file was correctly downloaded - if [[ ! -f ${TARFILE} ]]; then - if [ "${WHICHMPI}" == "openmpi" ]; then + if [[ ! -f ${TARFILESHORT} ]]; then + if [ "${WHICHMPISHORT}" == "openmpi" ]; then echo -e "${RED}no mpi install-file downloaded for OpenMPI-${MPIVERSION}${NC}" echo -e "${RED}check if https://www.open-mpi.org/software/ompi/v${MPIVERSION%.*}/downloads/openmpi-${MPIVERSION}.tar.gz exists${NC}" break - elif [ "${WHICHMPI}" == "mpich" ]; then + elif [ "${WHICHMPISHORT}" == "mpich" ]; then echo -e "${RED}no mpi install-file downloaded for MPICH-${MPIVERSION}${NC}" echo -e "${RED}check if http://www.mpich.org/static/downloads/${MPIVERSION}/mpich-${MPIVERSION}.tar.gz exists${NC}" break @@ -166,7 +178,11 @@ if [ "${WHICHCOMPILER}" == "gcc" ] || [ "${WHICHCOMPILER}" == "intel" ]; then fi # Extract tar.gz file - tar -xzf ${WHICHMPI}-${MPIVERSION}.tar.gz + #tar -xzf ${WHICHMPISHORT}-${MPIVERSION}.tar.gz + if [ "${WHICHMPIDEBUG}" == "debug" ]; then + mv ${TARFILESHORT} ${TARFILE} + fi + tar -xzf ${TARFILE} # Check if extraction failed if [ ${PIPESTATUS[0]} -ne 0 ]; then @@ -189,11 +205,11 @@ if [ "${WHICHCOMPILER}" == "gcc" ] || [ "${WHICHCOMPILER}" == "intel" ]; then # Change to build directory cd ${BUILDDIR} - # Configure setup + # Configure setup for openmpi or mpich using the same command if [ "${WHICHCOMPILER}" == "gcc" ]; then - ../configure --prefix=${MPIINSTALLDIR}/${WHICHCOMPILER}/${COMPILERVERSION} CC=$(which gcc) CXX=$(which g++) FC=$(which gfortran) + ../configure ${CONFIGSUFFIX} --prefix=${MPIINSTALLDIR}/${WHICHCOMPILER}/${COMPILERVERSION} CC=$(which gcc) CXX=$(which g++) FC=$(which gfortran) elif [ "${WHICHCOMPILER}" == "intel" ]; then - ../configure --prefix=${MPIINSTALLDIR}/${WHICHCOMPILER}/${COMPILERVERSION} CC=$(which icc) CXX=$(which icpc) FC=$(which ifort) + ../configure ${CONFIGSUFFIX} --prefix=${MPIINSTALLDIR}/${WHICHCOMPILER}/${COMPILERVERSION} CC=$(which icc) CXX=$(which icpc) FC=$(which ifort) fi # Compile source files with NBROFCORES threads @@ -208,7 +224,7 @@ if [ "${WHICHCOMPILER}" == "gcc" ] || [ "${WHICHCOMPILER}" == "intel" ]; then make install 2>&1 | tee install.out fi - # Create modulefile if installation seems successful (check if mpicc, mpicxx, mpifort exists in installdir) + # Create module file if installation seems to have been successful (check if mpicc, mpicxx, mpifort exists in installdir) if [ -e "${MPIINSTALLDIR}/${WHICHCOMPILER}/${COMPILERVERSION}/bin/mpicc" ] && [ -e "${MPIINSTALLDIR}/${WHICHCOMPILER}/${COMPILERVERSION}/bin/mpicxx" ] && [ -e "${MPIINSTALLDIR}/${WHICHCOMPILER}/${COMPILERVERSION}/bin/mpifort" ]; then if [ ! -d "${MPIMODULEFILEDIR}" ]; then mkdir -p ${MPIMODULEFILEDIR} @@ -223,6 +239,9 @@ if [ "${WHICHCOMPILER}" == "gcc" ] || [ "${WHICHCOMPILER}" == "intel" ]; then if [[ -f ${TARFILE} ]]; then rm ${TARFILE} fi + if [[ -f ${TARFILESHORT} ]]; then + rm ${TARFILESHORT} + fi else echo -e "${RED}No module file created for ${WHICHMPI}-${MPIVERSION} for ${WHICHCOMPILER}-${COMPILERVERSION}${NC}" echo -e "${RED}No mpi found in ${MPIINSTALLDIR}/${WHICHCOMPILER}/${COMPILERVERSION}/bin${NC}" diff --git a/tools/Setup_ModuleEnv/InstallPETSc.sh b/tools/Setup_ModuleEnv/InstallPETSc.sh index 456c1c108..334a289fc 100755 --- a/tools/Setup_ModuleEnv/InstallPETSc.sh +++ b/tools/Setup_ModuleEnv/InstallPETSc.sh @@ -73,6 +73,8 @@ load_module () { # Check command line arguments RERUNMODE=0 LOADMODULES=1 +# default to openmpi +WHICHMPI='openmpi' for ARG in "$@" do @@ -96,6 +98,7 @@ do #CMAKEVERSION=3.17.0-d #CMAKEVERSION=3.20.3 #CMAKEVERSION=3.21.3 + #CMAKEVERSION=3.24.2 CMAKEVERSION=3.26.4 #GCCVERSION=9.2.0 @@ -104,7 +107,8 @@ do #GCCVERSION=10.2.0 #GCCVERSION=11.2.0 #GCCVERSION=12.2.0 - GCCVERSION=13.1.0 + #GCCVERSION=13.1.0 + GCCVERSION=13.2.0 #OPENMPIVERSION=3.1.4 #OPENMPIVERSION=4.0.1 @@ -112,7 +116,27 @@ do #OPENMPIVERSION=3.1.6 #OPENMPIVERSION=4.1.1 #OPENMPIVERSION=4.1.4 - OPENMPIVERSION=4.1.5 + #OPENMPIVERSION=4.1.5 + + MPICHVERSION=4.1.2 + + # chose which mpi you want to have installed (openmpi or mpich), default is openmpi + if [[ -n ${MPICHVERSION} ]]; then + # Set mpich or mpich-debug + # MPICH "debug", which uses MPICH installation with --with-device=ch3:sock. + # This will use the older ch3:sock channel that does not busy poll. + # This channel will be slower for intra-node communication, but it will perform much better in the oversubscription scenario. + WHICHMPI='mpich' + #WHICHMPI='mpich-debug' + MPIVERSION=${MPICHVERSION} + else + if [[ -z ${OPENMPIVERSION} ]]; then + echo "${RED}ERROR: Set either OPENMPIVERSION or MPICHVERSION in InstallPETSc.sh when running with '-m'${NC}. Exit." + exit + else + MPIVERSION=${OPENMPIVERSION} + fi + fi fi @@ -123,9 +147,6 @@ do done -# chose which mpi you want to have installed (openmpi or mpich), default is openmpi -WHICHMPI=openmpi - # DOWNLOAD and INSTALL PETSc (example PETSc-3.17.0) #PETSCVERSION=3.17.0 #PETSCVERSION=3.18.4 @@ -173,13 +194,13 @@ if [[ -n $(module purge 2>&1) ]]; then exit fi -# take the first gcc compiler installed with first compatible openmpi +# take the first gcc compiler installed with first compatible openmpi or mpich echo " " if [[ $LOADMODULES -eq 1 ]]; then CMAKEVERSION=$(ls ${MODULESDIR}/utilities/cmake/ | sed 's/ /\n/g' | grep -i "[0-9]\." | head -n 1 | tail -n 1) GCCVERSION=$(ls ${MODULESDIR}/compilers/gcc/ | sed 's/ /\n/g' | grep -i "[0-9]\." | head -n 1 | tail -n 1) - OPENMPIVERSION=$(ls ${MODULESDIR}/MPI/openmpi/ | sed 's/ /\n/g' | grep -i "[0-9]\." | head -n 1 | tail -n 1) - echo -e "Modules found automatically.\n\nCMAKEVERSION=${CMAKEVERSION}\nGCCVERSION=${GCCVERSION}\nOPENMPIVERSION=${OPENMPIVERSION}\n\nWARNING: The combination might not be possible!" + MPIVERSION=$(ls ${MODULESDIR}/MPI/${WHICHMPI}/ | sed 's/ /\n/g' | grep -i "[0-9]\." | head -n 1 | tail -n 1) + echo -e "Modules found automatically.\n\nCMAKEVERSION=${CMAKEVERSION}\nGCCVERSION=${GCCVERSION}\n${WHICHMPI}-MPIVERSION=${MPIVERSION}\n\nWARNING: The combination might not be possible!" if [[ ${RERUNMODE} -eq 0 ]]; then read -p "Press [Enter] to continue or [Crtl+c] to abort!" fi @@ -188,11 +209,11 @@ else fi check_module "cmake" "${CMAKEVERSION}" -check_module "gcc " "${GCCVERSION}" -check_module "mpi " "${OPENMPIVERSION}" +check_module "gcc" "${GCCVERSION}" +check_module "${WHICHMPI}" "${MPIVERSION}" -PETSCMODULEFILEDIR=${MODULESDIR}/utilities/petsc/${PETSCVERSION}${DEBUGDIR}/gcc/${GCCVERSION}/openmpi -MODULEFILE=${PETSCMODULEFILEDIR}/${OPENMPIVERSION} +PETSCMODULEFILEDIR=${MODULESDIR}/utilities/petsc/${PETSCVERSION}${DEBUGDIR}/gcc/${GCCVERSION}/${WHICHMPI} +MODULEFILE=${PETSCMODULEFILEDIR}/${MPIVERSION} # if no PETSc module for this compiler found, install PETSc and create module if [ ! -e "${MODULEFILE}" ]; then @@ -202,7 +223,7 @@ if [ ! -e "${MODULEFILE}" ]; then module purge load_module "cmake/${CMAKEVERSION}" load_module "gcc/${GCCVERSION}" - load_module "openmpi/${OPENMPIVERSION}/gcc/${GCCVERSION}" + load_module "${WHICHMPI}/${MPIVERSION}/gcc/${GCCVERSION}" module list echo " " echo -e "$GREEN""Important: If the compilation step fails, run the script again and if it still fails \n1) try compiling single, .i.e., remove -j from make -j or \n2) try make -j 2 (not all available threads)$NC" @@ -213,7 +234,7 @@ if [ ! -e "${MODULEFILE}" ]; then fi # Install destination - PETSCINSTALLDIR=/opt/petsc/${PETSCVERSION}${DEBUGDIR}/gcc-${GCCVERSION}/openmpi-${OPENMPIVERSION} + PETSCINSTALLDIR=/opt/petsc/${PETSCVERSION}${DEBUGDIR}/gcc-${GCCVERSION}/${WHICHMPI}-${MPIVERSION} # Change to sources directors cd ${SOURCESDIR} @@ -225,7 +246,7 @@ if [ ! -e "${MODULEFILE}" ]; then while true; do echo " " echo "${YELLOW}${CLONEDIR} already exists.${NC}" - echo "${YELLOW}Do you want to continue the installation (y/n)?${NC}" + echo "${YELLOW}Do you want to continue the installation with the existing files under ${CLONEDIR} (y/n)?${NC}" # Inquiry if [[ ${RERUNMODE} -eq 0 ]]; then read -p "${YELLOW}Otherwise the directory will be removed and a fresh installation will be performed. [Y/n]${NC}" yn @@ -276,7 +297,7 @@ if [ ! -e "${MODULEFILE}" ]; then fi # Configure - MPIINSTALLDIR=${INSTALLDIR}/${WHICHMPI}/${OPENMPIVERSION}/gcc/${GCCVERSION} + MPIINSTALLDIR=${INSTALLDIR}/${WHICHMPI}/${MPIVERSION}/gcc/${GCCVERSION} if [[ ! -d ${MPIINSTALLDIR} ]]; then echo -e "$RED""Failed: Cannot find MPI directory ${MPIINSTALLDIR}$NC" exit @@ -331,8 +352,9 @@ if [ ! -e "${MODULEFILE}" ]; then sed -i 's/petscversion/'${PETSCVERSION}'/gI' ${MODULEFILE} sed -i 's/CMAKEVERSIONFLAG/'${CMAKEVERSION}'/gI' ${MODULEFILE} sed -i 's/GCCVERSIONFLAG/'${GCCVERSION}'/gI' ${MODULEFILE} - sed -i 's/MPIVERSIONFLAG/'${OPENMPIVERSION}'/gI' ${MODULEFILE} + sed -i 's/MPIVERSIONFLAG/'${MPIVERSION}'/gI' ${MODULEFILE} sed -i 's\PETSCTOPDIR\'${PETSCINSTALLDIR}'\gI' ${MODULEFILE} + sed -i 's\PETSCWHICHMPI\'${WHICHMPI}'\gI' ${MODULEFILE} else echo -e "$RED""No module file created for PETSc-${PETSCVERSION} for GCC-${GCCVERSION}$NC" echo -e "$RED""no installation found in ${PETSCINSTALLDIR}/include$NC" diff --git a/tools/Setup_ModuleEnv/moduletemplates/utilities/hopr/hopr_temp b/tools/Setup_ModuleEnv/moduletemplates/utilities/hopr/hopr_temp index 18d9f3115..0c12e8706 100644 --- a/tools/Setup_ModuleEnv/moduletemplates/utilities/hopr/hopr_temp +++ b/tools/Setup_ModuleEnv/moduletemplates/utilities/hopr/hopr_temp @@ -15,8 +15,8 @@ module-whatis "Sets the environment for using hopr-hoprversion" conflict hopr prereq gcc/GCCVERSIONFLAG -prereq openmpi/MPIVERSIONFLAG/gcc/GCCVERSIONFLAG -prereq hdf5/HDF5VERSIONFLAG/gcc/GCCVERSIONFLAG/openmpi/MPIVERSIONFLAG +prereq HOPRWHICHMPI/MPIVERSIONFLAG/gcc/GCCVERSIONFLAG +prereq hdf5/HDF5VERSIONFLAG/gcc/GCCVERSIONFLAG/HOPRWHICHMPI/MPIVERSIONFLAG # for Tcl script use only set topdir HOPRTOPDIR diff --git a/tools/Setup_ModuleEnv/moduletemplates/utilities/petsc/petsc_temp b/tools/Setup_ModuleEnv/moduletemplates/utilities/petsc/petsc_temp index 697bd42f6..ac5bedfc2 100644 --- a/tools/Setup_ModuleEnv/moduletemplates/utilities/petsc/petsc_temp +++ b/tools/Setup_ModuleEnv/moduletemplates/utilities/petsc/petsc_temp @@ -15,7 +15,7 @@ module-whatis "Sets the environment for using petsc-petscversion" conflict petsc prereq gcc/GCCVERSIONFLAG -prereq openmpi/MPIVERSIONFLAG/gcc/GCCVERSIONFLAG +prereq PETSCWHICHMPI/MPIVERSIONFLAG/gcc/GCCVERSIONFLAG # for Tcl script use only set topdir PETSCTOPDIR diff --git a/tools/cleanUp_stdOut_files/cleanUp_stdOut_files.py b/tools/cleanUp_stdOut_files/cleanUp_stdOut_files.py index bb97c2405..2a66d9d5c 100644 --- a/tools/cleanUp_stdOut_files/cleanUp_stdOut_files.py +++ b/tools/cleanUp_stdOut_files/cleanUp_stdOut_files.py @@ -155,6 +155,14 @@ def CleanSingleLines(stdfile,args): # remove UCX warnings (e.g. on hawk) #[[1669126882.059241] [r34c2t5n4:1727877:0] mpool.c:54 UCX WARN object 0x1dce980 {flags:0x20040 recv length 16 host memory} was not returned to mpool ucp_requests] changedLines+=1 + elif line_stripped.startswith('myrank') and hasNumbers(line_stripped) and ('MPI_WIN_UNLOCK_ALL' in line_stripped or 'MPI_WIN_FREE' in line_stripped or 'with WIN_SIZE =' in line_stripped): + # remove [myrank= 0 Unlocking SampWallState_Shared_Win with MPI_WIN_UNLOCK_ALL()] + # or [myrank= 0 Freeing window SampWallState_Shared_Win with MPI_WIN_FREE()] + # or [myrank= 0 Allocated CNTotalSide2GlobalSide_Shared_Win with WIN_SIZE = 8769432] + changedLines+=1 + elif 'WARNING: Memory reaching maximum, RAM is at' in line_stripped: + # Remove [ WARNING: Memory reaching maximum, RAM is at *****%] + changedLines+=1 else: # Write the line to the new (clean) file output_new.write(line) diff --git a/tutorials/dsmc-cone-2D/70degCone_2DSurf.geo b/tutorials/dsmc-cone-2D/70degCone_2DSurf.geo index ff3659a3c..756555070 100644 --- a/tutorials/dsmc-cone-2D/70degCone_2DSurf.geo +++ b/tutorials/dsmc-cone-2D/70degCone_2DSurf.geo @@ -32,14 +32,13 @@ Mesh.Algorithm = 1; // Mesh.RecombinationAlgorithm = 2; // -Mesh 2; -// Mesh.RecombineAll = 1; // +Mesh 2; +// Mesh.SaveAll = 1; // Mesh.Binary = 0; Mesh.MshFileVersion = 4.1; // Save "70degCone_2D.msh"; - diff --git a/tutorials/dsmc-reservoir/chemistry-off/parameter.ini b/tutorials/dsmc-reservoir/chemistry-off/parameter.ini index 0d9e679c7..250b18d65 100644 --- a/tutorials/dsmc-reservoir/chemistry-off/parameter.ini +++ b/tutorials/dsmc-reservoir/chemistry-off/parameter.ini @@ -85,7 +85,7 @@ Part-Species1-Init1-VeloVecIC = (/0.,0.,1./) ! Normalized veloc ! DSMC ! =============================================================================== ! UseDSMC = T ! Flag for using DSMC in Calculation -Particles-DSMCReservoirSim = T ! Set [T] to disable particle movement (needs compiled TIMEDISCMETHOD=RESERVOIR) +Particles-DSMCReservoirSim = T ! Set [T] to disable particle movement Particles-DSMC-CollisMode = 2 ! Define mode of collision handling in DSMC (1:elast coll, 2: elast + rela, 3:chem) Particles-DSMC-RotRelaxProb = 0.2 ! Define the rotational relaxation probability upon collision of molecules (0-1: constant, 2: variable, Boyd, 3: variable, Zhang) Particles-DSMC-VibRelaxProb = 0.02 ! Define the vibrational relaxation probability upon collision of molecules (0-1: constant, 2: variable, Boyd) diff --git a/tutorials/dsmc-reservoir/chemistry-on/parameter.ini b/tutorials/dsmc-reservoir/chemistry-on/parameter.ini index e9ce47d32..4b723f90b 100644 --- a/tutorials/dsmc-reservoir/chemistry-on/parameter.ini +++ b/tutorials/dsmc-reservoir/chemistry-on/parameter.ini @@ -130,9 +130,9 @@ Part-Species3-Init1-VeloVecIC = (/0.,0.,1./) ! DSMC ! =============================================================================== ! UseDSMC = T ! Flag for using DSMC in Calculation -Particles-DSMCReservoirSim = T ! Set [T] to disable particle movement (needs compiled TIMEDISCMETHOD=RESERVOIR) -Particles-DSMCReservoirSimRate = F ! Set [T] to disable particle reactions (needs compiled TIMEDISCMETHOD=RESERVOIR) -Particles-DSMCReservoirStatistic = F ! Set how probabilities (rates) are calculated (needs compiled TIMEDISCMETHOD=RESERVOIR) +Particles-DSMCReservoirSim = T ! Set [T] to disable particle movement +Particles-DSMCReservoirSimRate = F ! Set [T] to disable particle reactions +Particles-DSMCReservoirStatistic = F ! Set how probabilities (rates) are calculated Particles-DSMC-CollisMode = 3 ! Define mode of collision handling in DSMC (1:elast coll, 2: elast + rela, 3:chem) Particles-DSMC-BackwardReacRate = T ! Set [T] to enable the automatic calculation of the backward reaction rate Particles-DSMC-RotRelaxProb = 0.2 ! Define the rotational relaxation probability upon collision of molecules (0-1: constant, 2: variable, Boyd, 3: variable, Zhang)