Merge branch 'master.dev' into 'master'

Master.dev

See merge request piclas/piclas!283

.gitlab/merge_request_templates/Release.md

@@ -1,6 +1,6 @@
 # Merge Request To-Do
 
-* [ ] Update of version number in piclas.f90 and globals_vars.f90
+* [ ] Update of version number in ./src/piclaslib.f90 and ./src/globals/globals_vars.f90
 * [ ] Release notes
 
 ## Regression Testing
@@ -31,4 +31,4 @@
 
 ### Fixes
 
-* 
+* 

doc/developerguide/010_git_workflow.md

@@ -39,15 +39,15 @@ For this purpose, the developer can select the respective template for his merge
 
 ## Release and deploy
 
-For a release, a merge of the master.dev branch into the master branch is required. This merge request should be associated with a milestone (e.g. Release 1.X.X). For this specific merge request, the template `Release` can be chosen, which contains the to-do list as well as the template for the release notes as given below. After the successful completion of all to-do's and regression checks (check-in, nightly, weekly), the master.dev branch can be merged into the master.
+A new release version of PICLas is created from the **master** repository, which requires a merge of the current **master.dev** branch into the **master** branch. The corresponding merge request should be associated with a release milestone (e.g. *Release 1.X.X* within which the merge request is referenced, e.g., "See merge request !283"). Within this specific merge request, the template `Release` is chosen, which contains the to-do list as well as the template for the release notes as given below. After the successful completion of all to-do's and regression checks (check-in, nightly, weekly), the **master.dev** branch can be merged into the **master** branch.
 
 ### Release Tag
 
-A release can be created through the web interface ([Repository -> Tags](https://gitlab.com/piclas/piclas/tags) -> New tag), as the `Tag name` the new version should be used
+A new release tag can be created through the web interface ([Repository -> Tags](https://gitlab.com/piclas/piclas/tags) -> New tag) and as the `Tag name`, the new version number is used, e.g., 
 
     v1.X.X
 
-The tag should be created from the `master` branch and the `Message` left empty. The release notes, which were compiled within the corresponding milestone, shall be given in the following format
+The tag is then created from the **master** branch repository and the `Message` is left empty. The release notes, which were used within the corresponding milestone, shall be given in the following format
 
     ## Release 1.X.X
 

doc/developerguide/040_reggie.md

@@ -188,6 +188,13 @@ Latest test: on ubuntu (18.04), 3 Jul 2019
     ```
     sudo chown -R gitlab-runner:gitlab-runner /var/lib/gitlab-runner/.ssh/
     ```
+    If the runner is used to push to remote repositories, add the public key under *deploy keys*
+    and execute, e.g., 
+    ```
+    sudo -u gitlab-runner git clone [email protected]:piclas-framework/piclas.git piclas_github
+    ```
+    to establish the first connection with the new repository and add the repo IP to the list of
+    known hosts.
 6. Start pipeline in gitlab or github for testing of reggie
 
 NOTE: Interesting information is found in `/etc/systemd/system/gitlab-runner.service`.
@@ -258,13 +265,19 @@ check_interval = 0
 ```
 
 ### Automatic Deployment to other platforms
+
 1. Add the required ssh key to the deploy keys on the respective platform (e.g. github)
 1. Clone a code from the platform to update the list of known hosts. Do not forget to copy the
     information to the correct location for the runner to have access to the platform
     ```
     sudo cp~/.ssh/.ssh/known_hosts /var/lib/gitlab-runner/.ssh/known_hosts
     ```
-1. PICLas deployment in performed by the gitlab runner in the *deployment stage*
+    This might have to be performed via the gitlab-runner user, which can be accomplished by
+    executing the following command
+    ```
+    sudo -u gitlab-runner git clone [email protected]:piclas-framework/piclas.git piclas_github
+    ```
+1. PICLas deployment is performed by the gitlab runner in the *deployment stage*
     ```
     github:
       stage: deploy

regressioncheck/checks/WEK_BGKFlow/Flow_N2_70degCone/parameter.ini

@@ -126,5 +126,5 @@ Particles-BGK-UseQuantVibEn=T
 Particles-BGK-DoVibRelaxation=T
 ! BGK Refinement
 Particles-BGK-DoCellAdaptation=T
-Particles-BGK-MinPartsPerCell=50
+Particles-BGK-MinPartsPerCell=12
 Particles-BGK-SplittingDens = 3.8E20

regressioncheck/checks/WEK_FPFlow/Flow_N2_70degCone/parameter.ini

@@ -127,4 +127,4 @@ Particles-FP-DoVibRelaxation  = T
 Particles-FP-UseQuantVibEn    = T
 ! FP Refinement
 Particles-FP-DoCellAdaptation = T
-Particles-FP-MinPartsPerCell = 50
+Particles-FP-MinPartsPerCell = 12

src/globals/globals_vars.f90

@@ -22,7 +22,7 @@ MODULE MOD_Globals_Vars
 ! GLOBAL VARIABLES
 !-----------------------------------------------------------------------------------------------------------------------------------
 CHARACTER(LEN=6),PARAMETER   :: ProgramName    = 'PICLas'             !> name of this program
-REAL,PARAMETER               :: FileVersion    = 1.5                  !> FileVersion number saved in each hdf5 file with hdf5 header
+REAL,PARAMETER               :: FileVersion    = 1.51                 !> FileVersion number saved in each hdf5 file with hdf5 header
 REAL                         :: FileVersionHDF5                       !> FileVersion number read from hdf5 restart file
 REAL                         :: WallTime                              !> Wall time needed by a simulation (is not reset by
                                                                       !> performing a load balance step, only by user restart)

src/particles/bgk/bgk_adaptation.f90

@@ -544,13 +544,13 @@ SUBROUTINE BGK_quadtree_adapt(iElem)
 !===================================================================================================================================
 ! MODULES
 USE MOD_TimeDisc_Vars           ,ONLY: TEnd, Time
+USE MOD_DSMC_ParticlePairing    ,ONLY: GeoCoordToMap2D
 USE MOD_DSMC_Vars               ,ONLY: tTreeNode, ElemNodeVol, DSMC, RadialWeighting
 USE MOD_Particle_Mesh_Vars      ,ONLY: GEO
 USE MOD_Particle_Vars           ,ONLY: PEM, PartState, PartPosRef,Species,WriteMacroVolumeValues, usevMPF
 USE MOD_Particle_Tracking_Vars  ,ONLY: DoRefMapping
 USE MOD_BGK_CollOperator        ,ONLY: BGK_CollisionOperator
 USE MOD_BGK_Vars                ,ONLY: BGKMinPartPerCell,BGKSplittingDens!,BGKMovingAverage,ElemNodeAveraging,BGKMovingAverageLength
-USE MOD_Eval_xyz                ,ONLY: GetPositionInRefElem
 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
@@ -612,17 +612,13 @@ SUBROUTINE BGK_quadtree_adapt(iElem)
 
 ! The quadtree refinement is performed if either the particle number or number density is above a user-given limit
 IF(nPart.GE.(2.*BGKMinPartPerCell).AND.(Dens.GT.BGKSplittingDens)) THEN
-  ALLOCATE(TreeNode%MappedPartStates(1:3,1:nPart))
+  ALLOCATE(TreeNode%MappedPartStates(1:2,1:nPart))
   TreeNode%PNum_Node = nPart
-  IF (DoRefMapping) THEN
-    DO iLoop = 1, nPart
-      TreeNode%MappedPartStates(1:3,iLoop)=PartPosRef(1:3,TreeNode%iPartIndx_Node(iLoop))
-    END DO
-  ELSE ! position in reference space [-1,1] has to be computed
-    DO iLoop = 1, nPart
-      CALL GetPositionInRefElem(PartState(1:3,TreeNode%iPartIndx_Node(iLoop)),TreeNode%MappedPartStates(1:3,iLoop),iElem)
-    END DO
-  END IF ! DoRefMapping
+  iPart = PEM%pStart(iElem)                         ! create particle index list for pairing
+  DO iLoop = 1, nPart
+    CALL GeoCoordToMap2D(PartState(1:2,iPart), TreeNode%MappedPartStates(1:2,iLoop), iElem)
+    iPart = PEM%pNext(iPart)
+  END DO
   TreeNode%NodeDepth = 1
   TreeNode%MidPoint(1:3) = (/0.0,0.0,0.0/)
   ! Start of the recursive routine, which will descend further down the quadtree until the aforementioned criteria are fulfilled

src/particles/bgk/bgk_colloperator.f90

@@ -86,7 +86,7 @@ SUBROUTINE BGK_CollisionOperator(iPartIndx_Node, nPart, NodeVolume, vBulkAll, Av
 INTEGER               :: INFO, nNotRelax, nRotRelax, nVibRelax
 REAL                  :: TRot, betaV, OldEnRot, RotExp, VibExp, NewEnRot, NewEnVib, vBulkRelaxOld(3),vBulkRelax(3)
 REAL                  :: CellTempRelax, vBulkAver(3), u2Aver, nPartAver, dtCell
-REAL                  :: partWeight, totalWeight, totalWeightRelax
+REAL                  :: partWeight, totalWeight, totalWeightRelax, totalWeight2
 #ifdef CODE_ANALYZE
 REAL                  :: Energy_old,Energy_new,Momentum_old(3),Momentum_new(3)
 INTEGER               :: iMom
@@ -110,12 +110,13 @@ SUBROUTINE BGK_CollisionOperator(iPartIndx_Node, nPart, NodeVolume, vBulkAll, Av
 u2 = 0.0; u0ij = 0.0; u0i = 0.0; u2i = 0.0
 Evib = 0.0; ERot = 0.0
 u2Aver = 0.0; vBulkRelax = 0.0; vBulkRelaxOld = 0.0
-totalWeight = 0.0; dtCell = 0.0; totalWeightRelax = 0.0
+totalWeight = 0.0; dtCell = 0.0; totalWeightRelax = 0.0; totalWeight2 = 0.0
 
 ! 1.) Summing up the relative velocities and their square to calculate the moments
 DO iLoop = 1, nPart
   partWeight = GetParticleWeight(iPartIndx_Node(iLoop))
   totalWeight = totalWeight + partWeight
+  totalWeight2 = totalWeight2 + partWeight*partWeight
   V_rel(1:3)=PartState(4:6,iPartIndx_Node(iLoop))-vBulkAll(1:3)
   IF (BGKMovingAverage) u2Aver = u2Aver + DOTPRODUCT(PartState(4:6,iPartIndx_Node(iLoop)))
   vmag2 = V_rel(1)**2 + V_rel(2)**2 + V_rel(3)**2
@@ -150,11 +151,12 @@ SUBROUTINE BGK_CollisionOperator(iPartIndx_Node, nPart, NodeVolume, vBulkAll, Av
   u2i = u2i*nPart*nPart/((nPart-1.)*(nPart-2.)*totalWeight)
 END IF
 
-u2 = u2*nPart/((nPart-1.)*totalWeight)
+!u2 = u2*nPart/((nPart-1.)*totalWeight)
 u0ij = u0ij/totalWeight
 u0i(1:3) = u0i(1:3)/totalWeight
 trace = u0ij(1,1)+u0ij(2,2)+u0ij(3,3)
-CellTemp = Species(1)%MassIC * u2 / (3.0*BoltzmannConst)
+CellTemp = Species(1)%MassIC * u2 / (3.0*BoltzmannConst * (totalWeight - totalWeight2/totalWeight))
+u2 = u2 / totalWeight
 
 IF(usevMPF.OR.RadialWeighting%DoRadialWeighting) THEN
   ! totalWeight contains the weighted particle number
@@ -290,7 +292,7 @@ SUBROUTINE BGK_CollisionOperator(iPartIndx_Node, nPart, NodeVolume, vBulkAll, Av
     END IF
     !Rotation
     CALL RANDOM_NUMBER(iRan)
-    ProbAddPart = 1.-RotExp
+    ProbAddPart = (1.-RotExp)
     IF (ProbAddPart.GT.iRan) THEN
       nRotRelax = nRotRelax + 1
       iPartIndx_NodeRelaxRot(nRotRelax) = iPartIndx_Node(iLoop)
@@ -299,7 +301,7 @@ SUBROUTINE BGK_CollisionOperator(iPartIndx_Node, nPart, NodeVolume, vBulkAll, Av
     ! Vibration
     IF(BGKDoVibRelaxation) THEN
       CALL RANDOM_NUMBER(iRan)
-      ProbAddPart = 1.-VibExp
+      ProbAddPart = (1.-VibExp)
       IF (ProbAddPart.GT.iRan) THEN
         nVibRelax = nVibRelax + 1
         iPartIndx_NodeRelaxVib(nVibRelax) = iPartIndx_Node(iLoop)
@@ -394,9 +396,11 @@ SUBROUTINE BGK_CollisionOperator(iPartIndx_Node, nPart, NodeVolume, vBulkAll, Av
           ELSE
             KronDelta = 0.0
           END IF
+!          SMat(fillMa1, fillMa2)= KronDelta - (1.-Prandtl)/(2.*Prandtl) &
+!            *(Species(1)%MassIC/(BoltzmannConst*CellTemp)*nPart/(nPart-1.) &
+!            *(u0ij(fillMa1, fillMa2)-u0i(fillMa1)*u0i(fillMa2))-KronDelta)
           SMat(fillMa1, fillMa2)= KronDelta - (1.-Prandtl)/(2.*Prandtl) &
-            *(Species(1)%MassIC/(BoltzmannConst*CellTemp)*nPart/(nPart-1.) &
-            *(u0ij(fillMa1, fillMa2)-u0i(fillMa1)*u0i(fillMa2))-KronDelta)
+            *(3./u2*(u0ij(fillMa1, fillMa2)-u0i(fillMa1)*u0i(fillMa2))-KronDelta)
 !          SMat(fillMa1, fillMa2)= KronDelta - (1.-Prandtl)/(2.*Prandtl) &
 !            *(Species(1)%MassIC/(BoltzmannConst*CellTemp) &
 !            *(u0ij(fillMa1, fillMa2)-u0i(fillMa1)*u0i(fillMa2))-KronDelta)

src/particles/bgk/bgk_init.f90

@@ -154,7 +154,7 @@ SUBROUTINE InitBGK()
 IF(CoupledBGKDSMC) THEN
   BGKDSMCSwitchDens = GETREAL('Particles-BGK-DSMC-SwitchDens')
 ELSE
-  IF(RadialWeighting%DoRadialWeighting) RadialWeighting%PerformCloning = .FALSE.
+  IF(RadialWeighting%DoRadialWeighting) RadialWeighting%PerformCloning = .TRUE.
 END IF
 ! Octree-based cell refinement, up to a certain number of particles
 DoBGKCellAdaptation = GETLOGICAL('Particles-BGK-DoCellAdaptation')

src/piclaslib.f90

@@ -77,7 +77,7 @@ SUBROUTINE InitializePiclas()
 SWRITE(UNIT_stdOut,'(A)')"                                       | )      ___) (___| (____/\| (____/\| )   ( |/\____) |"
 SWRITE(UNIT_stdOut,'(A)')"                                       |/       \_______/(_______/(_______/|/     \|\_______)"
 SWRITE(UNIT_stdOut,'(132(" "))')
-SWRITE(UNIT_stdOut,'(A)')"piclas version 1.5.0"
+SWRITE(UNIT_stdOut,'(A)')"piclas version 1.5.1"
 SWRITE(UNIT_stdOut,'(132("="))')
 
 CALL ParseCommandlineArguments()