Merge branch 'master.dev' of gitlab.com:piclas/piclas into improvemen…

…t.collective.hdf5.io
piclas-framework · Mar 5, 2022 · 00fdf6d · 00fdf6d
2 parents d2fd646 + e83ebb0
commit 00fdf6d
Show file tree

Hide file tree

Showing 38 changed files with 362 additions and 423 deletions.
diff --git a/regressioncheck/CHE_DSMC/BC_InnerReflective_36elems/parameter.ini b/regressioncheck/CHE_DSMC/BC_InnerReflective_36elems/parameter.ini
@@ -82,7 +82,7 @@ Part-Species1-Init1-VeloVecIC             = (/1.,1.,1./)
 ! DSMC
 ! =============================================================================== !
 UseDSMC                           = T
-Particles-DSMC-CollisMode         = 0 !(1:elast coll, 2: elast + rela, 3:chem)
+Particles-DSMC-CollisMode         = 0 ! Collisionless flow
 
 Particles-DSMC-UseOctree          = T
 Particles-DSMC-UseNearestNeighbour = T

diff --git a/regressioncheck/CHE_DSMC/BC_InnerReflective_8elems/parameter.ini b/regressioncheck/CHE_DSMC/BC_InnerReflective_8elems/parameter.ini
@@ -76,7 +76,7 @@ Part-Species1-Init1-VeloVecIC             = (/1.,1.,1./)
 ! DSMC
 ! =============================================================================== !
 UseDSMC                           = T
-Particles-DSMC-CollisMode         = 0 !(1:elast coll, 2: elast + rela, 3:chem)
+Particles-DSMC-CollisMode         = 0 ! Collisionless flow
 
 Particles-DSMC-UseOctree          = T
 Particles-DSMC-UseNearestNeighbour = T

diff --git a/regressioncheck/NIG_LoadBalance/sphere_soft_DSMC/parameter.ini b/regressioncheck/NIG_LoadBalance/sphere_soft_DSMC/parameter.ini
@@ -93,7 +93,7 @@ TrackingMethod = refmapping
 ! =============================================================================== !
 UseDSMC                           = true
 Particles-DSMCReservoirSim        = false
-Particles-DSMC-CollisMode         = 0 !(1:elast coll, 2: elast + rela, 3:chem)
+Particles-DSMC-CollisMode         = 0 ! Collisionless flow
 Part-NumberOfRandomSeeds          = 2
 Particles-RandomSeed1             = 1
 Particles-RandomSeed2             = 2

diff --git a/regressioncheck/NIG_LoadBalance/sphere_soft_RK4_with_DSMC/parameter.ini b/regressioncheck/NIG_LoadBalance/sphere_soft_RK4_with_DSMC/parameter.ini
@@ -102,7 +102,7 @@ TrackingMethod = refmapping
 ! =============================================================================== !
 UseDSMC=true
 Particles-DSMCReservoirSim=false
-Particles-DSMC-CollisMode=0 !(1:elast coll, 2: elast + rela, 3:chem)
+Particles-DSMC-CollisMode=0 ! Collisionless flow
 Part-NumberOfRandomSeeds =2
 Particles-RandomSeed1= 1
 Particles-RandomSeed2= 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
@@ -101,7 +101,7 @@ TrackingMethod = refmapping
 ! =============================================================================== !
 UseDSMC=F
 Particles-DSMCReservoirSim=false
-Particles-DSMC-CollisMode=0 !(1:elast coll, 2: elast + rela, 3:chem)
+Particles-DSMC-CollisMode=0 ! Collisionless flow
 Part-NumberOfRandomSeeds =2
 Particles-RandomSeed1= 1
 Particles-RandomSeed2= 2

diff --git a/regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_SEE-I/parameter.ini b/regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_SEE-I/parameter.ini
@@ -110,7 +110,7 @@ Part-Species2-vMPFSplitThreshold = 5000
 UseDSMC                        = T
 Particles-NumberForDSMCOutputs = 0
 Part-TimeFracForSampling       = 0.0
-Particles-DSMC-CollisMode      = 0 !(1:elast coll, 2: elast + rela, 3:chem)
+Particles-DSMC-CollisMode      = 0 ! Collisionless flow
 Part-NumberOfRandomSeeds       = 2
 Particles-RandomSeed1          = 1
 Particles-RandomSeed2          = 2

diff --git a/regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_SEE_Dunaevsky2003/parameter.ini b/regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_SEE_Dunaevsky2003/parameter.ini
@@ -102,7 +102,7 @@ Part-Species$-MacroParticleFactor = 32e6
 UseDSMC                        = T
 Particles-NumberForDSMCOutputs = 0
 Part-TimeFracForSampling       = 0.0
-Particles-DSMC-CollisMode      = 0 !(1:elast coll, 2: elast + rela, 3:chem)
+Particles-DSMC-CollisMode      = 0 ! Collisionless flow
 Part-NumberOfRandomSeeds       = 2
 Particles-RandomSeed1          = 1
 Particles-RandomSeed2          = 2

diff --git a/regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_SEE_Morozov2004/parameter.ini b/regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_SEE_Morozov2004/parameter.ini
@@ -116,7 +116,7 @@ Part-Species1-vMPFSplitThreshold = 1000
 UseDSMC                        = T
 Particles-NumberForDSMCOutputs = 0
 Part-TimeFracForSampling       = 0.0
-Particles-DSMC-CollisMode      = 0 !(1:elast coll, 2: elast + rela, 3:chem)
+Particles-DSMC-CollisMode      = 0 ! Collisionless flow
 Part-NumberOfRandomSeeds       = 2
 Particles-RandomSeed1          = 1
 Particles-RandomSeed2          = 2

diff --git a/regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_SEE_Phelps1999/parameter.ini b/regressioncheck/NIG_PIC_poisson_Leapfrog/parallel_plates_SEE_Phelps1999/parameter.ini
@@ -102,7 +102,7 @@ Part-Species$-MacroParticleFactor = 32e6
 UseDSMC                        = T
 Particles-NumberForDSMCOutputs = 0
 Part-TimeFracForSampling       = 0.0
-Particles-DSMC-CollisMode      = 0 !(1:elast coll, 2: elast + rela, 3:chem)
+Particles-DSMC-CollisMode      = 0 ! Collisionless flow
 Part-NumberOfRandomSeeds       = 2
 Particles-RandomSeed1          = 1
 Particles-RandomSeed2          = 2

diff --git a/regressioncheck/NIG_Reservoir/CHEM_RATES_XSec_Chem_H2-H2Ion1/DSMC.ini b/regressioncheck/NIG_Reservoir/CHEM_RATES_XSec_Chem_H2-H2Ion1/DSMC.ini
@@ -27,8 +27,6 @@ Part-Species3-InteractionID     = 4
 Part-Species3-Tref              = 1000
 Part-Species3-dref              = 2.817920E-15
 Part-Species3-omega             = 0.407
-Part-Species3-UseCollXSec       = T
-Part-Species3-UseVibXSec        = F
 ! =============================================================================== !
 ! Species4, H2Ion
 ! =============================================================================== !

diff --git a/regressioncheck/NIG_Reservoir/CHEM_RATES_XSec_Chem_H2-H2Ion1/parameter.ini b/regressioncheck/NIG_Reservoir/CHEM_RATES_XSec_Chem_H2-H2Ion1/parameter.ini
@@ -33,11 +33,6 @@ ManualTimeStep= 1.0E-9
 tend                      = 1.0E-7
 Analyze_dt                = 2.0E-6  ! Timestep of analyze outputs
 ! =============================================================================== !
-! PIC
-! =============================================================================== !
-PIC-DoDeposition    = F
-PIC-DoInterpolation = F
-! =============================================================================== !
 ! DSMC
 ! =============================================================================== !
 UseDSMC                           = T
@@ -52,7 +47,7 @@ Particles-CollXSec-Database       = XSec_Database_H2_Plasma.h5
 Particles-DSMC-ElectronicModel    = 1
 Particles-DSMCElectronicDatabase  = Electronic-State-Database.h5
 EpsMergeElectronicState           = 1E-3
-Part-Species$-ElecRelaxProb      = 1.
+Part-Species$-ElecRelaxProb       = 1.
 
 Particles-DSMC-CalcQualityFactors = F
 Particles-DSMCReservoirSim        = T

diff --git a/regressioncheck/NIG_tracking_DSMC/ANSA_box/DSMC.ini b/regressioncheck/NIG_tracking_DSMC/ANSA_box/DSMC.ini
diff --git a/regressioncheck/NIG_tracking_DSMC/ANSA_box/command_line.ini b/regressioncheck/NIG_tracking_DSMC/ANSA_box/command_line.ini
@@ -1,3 +1,2 @@
 MPI          = 1,2
-cmd_suffix   = DSMC.ini
 restart_file = tildbox_restart_State_000.0000000000000000.h5
diff --git a/regressioncheck/NIG_tracking_DSMC/ANSA_box/parameter.ini b/regressioncheck/NIG_tracking_DSMC/ANSA_box/parameter.ini
@@ -61,14 +61,11 @@ Part-Species1-Init1-NormalIC=(/0.,0.,0.56/)
 Part-Species1-Init1-CuboidHeightIC=1.74
 Part-Species1-Init1-VeloIC=0
 Part-Species1-Init1-VeloVecIC=(/0.,0.,1./)
-Part-Species1-Init1-TempVib=200
-Part-Species1-Init1-TempRot=200
 ! =============================================================================== !
 ! DSMC
 ! =============================================================================== !
 UseDSMC=true
-Particles-DSMCReservoirSim=false
-Particles-DSMC-CollisMode=0 !(1:elast coll, 2: elast + rela, 3:chem)
+Particles-DSMC-CollisMode=0 ! Collisionless flow
 Part-NumberOfRandomSeeds =2
 Particles-RandomSeed1= 1
 Particles-RandomSeed2= 2

diff --git a/regressioncheck/NIG_tracking_DSMC/Semicircle/parameter.ini b/regressioncheck/NIG_tracking_DSMC/Semicircle/parameter.ini
@@ -66,8 +66,7 @@ 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)
+Particles-DSMC-CollisMode=0 ! Collisionless flow
 Part-NumberOfRandomSeeds =2
 Particles-RandomSeed1= 1
 Particles-RandomSeed2= 2

diff --git a/regressioncheck/NIG_tracking_DSMC/curved/DSMC.ini b/regressioncheck/NIG_tracking_DSMC/curved/DSMC.ini
diff --git a/regressioncheck/NIG_tracking_DSMC/curved/command_line.ini b/regressioncheck/NIG_tracking_DSMC/curved/command_line.ini
@@ -1,4 +1,2 @@
 MPI          = 1,2
-cmd_suffix   = DSMC.ini
 restart_file = Cylinder_State_000.00000000000000000.h5
-
diff --git a/regressioncheck/NIG_tracking_DSMC/curved/parameter.ini b/regressioncheck/NIG_tracking_DSMC/curved/parameter.ini
@@ -48,11 +48,9 @@ Part-nSpecies=1
 Part-nBounds=5
 Part-Boundary1-SourceName = BC_front
 Part-Boundary1-Condition  = reflective
-!Part-Boundary1-Condition  = periodic
 
 Part-Boundary2-SourceName = BC_back
 Part-Boundary2-Condition  = reflective
-!Part-Boundary2-Condition  = periodic
 
 Part-Boundary3-SourceName = BC_cylinder
 Part-Boundary3-Condition  = reflective
@@ -88,14 +86,11 @@ Part-Species1-Init1-NormalIC              = (/0.,0.,0.01/)
 Part-Species1-Init1-CuboidHeightIC        = 0.0125
 Part-Species1-Init1-VeloIC                = 0
 Part-Species1-Init1-VeloVecIC             = (/0.,0.,1./)
-Part-Species1-Init1-TempVib               = 200
-Part-Species1-Init1-TempRot               = 200
 ! =============================================================================== !
 ! DSMC
 ! =============================================================================== !
 UseDSMC                           = T
-Particles-DSMCReservoirSim        = F
-Particles-DSMC-CollisMode         = 0 !(1:elast coll, 2: elast + rela, 3:chem)
+Particles-DSMC-CollisMode         = 0 ! Collisionless flow
 Part-NumberOfRandomSeeds          = 2
 Particles-RandomSeed1             = 1
 Particles-RandomSeed2             = 2
diff --git a/regressioncheck/NIG_tracking_DSMC/curved_planar/DSMC.ini b/regressioncheck/NIG_tracking_DSMC/curved_planar/DSMC.ini
diff --git a/regressioncheck/NIG_tracking_DSMC/curved_planar/command_line.ini b/regressioncheck/NIG_tracking_DSMC/curved_planar/command_line.ini
@@ -1,2 +1 @@
 MPI          = 1,2
-cmd_suffix   = DSMC.ini
diff --git a/regressioncheck/NIG_tracking_DSMC/curved_planar/parameter.ini b/regressioncheck/NIG_tracking_DSMC/curved_planar/parameter.ini
@@ -90,16 +90,11 @@ Part-Species1-Init1-BaseVector1IC         = (/1.  ,0.  ,0./)
 Part-Species1-Init1-BaseVector2IC         = (/0.  ,1.  ,0./)
 Part-Species1-Init1-NormalIC              = (/0.  ,0.  ,4./)
 Part-Species1-Init1-CuboidHeightIC        = 4.
-!Part-Species1-Init1-VeloIC                = 0
-!Part-Species1-Init1-VeloVecIC             = (/0.,0.,1./)
-Part-Species1-Init1-TempVib               = 200
-Part-Species1-Init1-TempRot               = 200
 ! =============================================================================== !
 ! DSMC
 ! =============================================================================== !
 UseDSMC                           = T
-Particles-DSMCReservoirSim        = F
-Particles-DSMC-CollisMode         = 0 !(1:elast coll, 2: elast + rela, 3:chem)
+Particles-DSMC-CollisMode         = 0 ! Collisionless flow
 Part-NumberOfRandomSeeds          = 2
 Particles-RandomSeed1             = 1
 Particles-RandomSeed2             = 2
diff --git a/regressioncheck/NIG_tracking_DSMC/mortar/DSMC.ini b/regressioncheck/NIG_tracking_DSMC/mortar/DSMC.ini
diff --git a/regressioncheck/NIG_tracking_DSMC/mortar/command_line.ini b/regressioncheck/NIG_tracking_DSMC/mortar/command_line.ini
@@ -1,3 +1,2 @@
 MPI          = 1,2
-cmd_suffix   = DSMC.ini
 restart_file = Nonconform_restart_State_000.00000000000000000.h5
diff --git a/regressioncheck/NIG_tracking_DSMC/mortar/parameter.ini b/regressioncheck/NIG_tracking_DSMC/mortar/parameter.ini
@@ -63,8 +63,7 @@ Part-Species1-Init1-VeloVecIC=(/0.,0.,1./)
 ! DSMC
 ! =============================================================================== !
 UseDSMC=true
-Particles-DSMCReservoirSim=false
-Particles-DSMC-CollisMode=0 !(1:elast coll, 2: elast + rela, 3:chem)
+Particles-DSMC-CollisMode=0 ! Collisionless flow
 Part-NumberOfRandomSeeds =2
 Particles-RandomSeed1= 1
 Particles-RandomSeed2= 2

diff --git a/regressioncheck/NIG_tracking_DSMC/mortar_hexpress/DSMC.ini b/regressioncheck/NIG_tracking_DSMC/mortar_hexpress/DSMC.ini
diff --git a/regressioncheck/NIG_tracking_DSMC/mortar_hexpress/command_line.ini b/regressioncheck/NIG_tracking_DSMC/mortar_hexpress/command_line.ini
@@ -1,3 +1,2 @@
 MPI=2,4
-cmd_suffix=DSMC.ini
 restart_file=Mortar_hexpress_State_000.00000000000000000.h5
diff --git a/regressioncheck/NIG_tracking_DSMC/mortar_hexpress/parameter.ini b/regressioncheck/NIG_tracking_DSMC/mortar_hexpress/parameter.ini
@@ -72,8 +72,7 @@ Particles-HaloEpsVelo=5.0E+05
 Particles-DSMC-CalcSurfaceVal=F
 Particles-DSMC-CalcQualityFactors=F
 UseDSMC=true
-Particles-DSMCReservoirSim=false
-Particles-DSMC-CollisMode=0 !(1:elast coll, 2: elast + rela, 3:chem)
+Particles-DSMC-CollisMode=0 ! Collisionless flow
 Part-NumberOfRandomSeeds=2
 Particles-RandomSeed1=1
 Particles-RandomSeed2=2

diff --git a/regressioncheck/NIG_tracking_DSMC/sphere_soft/DSMC.ini b/regressioncheck/NIG_tracking_DSMC/sphere_soft/DSMC.ini
diff --git a/regressioncheck/NIG_tracking_DSMC/sphere_soft/command_line.ini b/regressioncheck/NIG_tracking_DSMC/sphere_soft/command_line.ini
@@ -1,2 +1 @@
 MPI        = 1,2
-cmd_suffix = DSMC.ini
diff --git a/regressioncheck/NIG_tracking_DSMC/sphere_soft/parameter.ini b/regressioncheck/NIG_tracking_DSMC/sphere_soft/parameter.ini
@@ -72,8 +72,7 @@ TrackingMethod = refmapping
 ! DSMC
 ! =============================================================================== !
 UseDSMC=true
-Particles-DSMCReservoirSim=false
-Particles-DSMC-CollisMode=0 !(1:elast coll, 2: elast + rela, 3:chem)
+Particles-DSMC-CollisMode=0 ! Collisionless flow
 Part-NumberOfRandomSeeds =2
 Particles-RandomSeed1= 1
 Particles-RandomSeed2= 2

diff --git a/src/globals/globals_vars.f90 b/src/globals/globals_vars.f90
@@ -24,7 +24,7 @@ MODULE MOD_Globals_Vars
 CHARACTER(LEN=6),PARAMETER :: ProgramName  = 'PICLas'              !> name of this program
 INTEGER,PARAMETER          :: MajorVersion = 2                     !> FileVersion number saved in each hdf5 file with hdf5 header
 INTEGER,PARAMETER          :: MinorVersion = 6                     !> FileVersion number saved in each hdf5 file with hdf5 header
-INTEGER,PARAMETER          :: PatchVersion = 0                     !> FileVersion number saved in each hdf5 file with hdf5 header
+INTEGER,PARAMETER          :: PatchVersion = 1                     !> FileVersion number saved in each hdf5 file with hdf5 header
 REAL,PARAMETER             :: FileVersion  = REAL(MajorVersion,8)+REAL(MinorVersion,8)/10.+REAL(PatchVersion,8)/100. !> FileVersion
                                                                    !> number saved in each hdf5 file with hdf5 header
 CHARACTER(LEN=10)          :: PiclasVersionStr                     !> PiclasVersionStrnumber saved in each hdf5 file with hdf5 header

diff --git a/src/particles/analyze/particle_analyze.f90 b/src/particles/analyze/particle_analyze.f90
@@ -878,7 +878,7 @@ SUBROUTINE AnalyzeParticles(Time)
       IF(CalcRelaxProb) THEN
         ALLOCATE(VibRelaxRate(CollInf%NumCase))
         VibRelaxRate = 0.0
-        IF(ANY(SpecXSec(:)%UseElecXSec)) THEN
+        IF(ANY(SpecDSMC(:)%UseElecXSec)) THEN
           ALLOCATE(ElecRelaxRate(CollInf%NumCase,MAXVAL(SpecXSec(:)%NumElecLevel)))
           ElecRelaxRate = 0.0
         END IF

diff --git a/src/particles/boundary/particle_boundary_init.f90 b/src/particles/boundary/particle_boundary_init.f90
@@ -540,7 +540,6 @@ SUBROUTINE InitParticleBoundaryRotPeriodic()
 USE MOD_IO_HDF5                 ,ONLY: AddToElemData,ElementOut
 USE MOD_HDF5_Output_State       ,ONLY: WriteStateToHDF5
 USE MOD_HDF5_Output_ElemData    ,ONLY: WriteLostRotPeriodicSidesToHDF5
-USE MOD_MPI_Shared_Vars         ,ONLY: nComputeNodeProcessors,nProcessors_Global
 #endif /*USE_MPI*/
 !----------------------------------------------------------------------------------------------------------------------------------!
 IMPLICIT NONE