Merge branch 'bugFix.BGK.monoatomic.species' into 'master.dev'

[bugFix.BGK.monoatomic.species] Bugfix for a pure monoatomic species BGK-simulation See merge request piclas/piclas!971
piclas-framework · Aug 26, 2024 · 347042e · 347042e
2 parents 68b6074 + 066af17
commit 347042e
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diff --git a/...mentation/userguide/features-and-models/particle-initialization-and-emission.md b/...mentation/userguide/features-and-models/particle-initialization-and-emission.md
@@ -531,6 +531,13 @@ simulation is then determined by
 $$\dot{m} = \frac{QM}{1000RT},$$
 
 where $R=8.314$ J mol$^{-1}$K$^{-1}$ is the gas constant, $M$ the molar mass in [g mol$^{-1}$] and $T$ is the gas temperature [K].
+
+In some cases it might be useful to utilize averaged values across the complete BC by enabling
+
+    AdaptiveBC-AverageValuesOverBC = T
+
+Here, the cell-local values are averaged and the resulting macroscopic values are utilized for the particle emission.
+
 It should be noted that while multiple adaptive boundaries are possible, adjacent boundaries that share a mesh element should be avoided or treated carefully.
 Examples are given as part of the regression tests in `regressioncheck/CHE_DSMC/SurfFlux_Tria_Adaptive_ConstMassflow` and `SurfFlux_Tria_Adaptive_ConstPressure`.
 

diff --git a/regressioncheck/CHE_BGK/2D_VTS_Insert_CellLocal/parameter.ini b/regressioncheck/CHE_BGK/2D_VTS_Insert_CellLocal/parameter.ini
@@ -31,6 +31,7 @@ CFLscale   = 0.2  ! Scaling of theoretical CFL number
 DoParticleLatencyHiding=T
 DoLoadBalance=T
 DoInitialAutoRestart=T
+UseH5IOLoadBalance = T
 ! =============================================================================== !
 ! PARTICLES
 ! =============================================================================== !

diff --git a/regressioncheck/CHE_BGK/builds.ini b/regressioncheck/CHE_BGK/builds.ini
@@ -2,11 +2,10 @@
 binary=./bin/piclas
 
 ! fixed compiler flags
-CMAKE_BUILD_TYPE         = RELEASE
+CMAKE_BUILD_TYPE         = Debug
 LIBS_BUILD_HDF5          = OFF
 PICLAS_POLYNOMIAL_DEGREE = N
 PICLAS_EQNSYSNAME        = maxwell
 PICLAS_TIMEDISCMETHOD    = BGK-Flow
 LIBS_USE_MPI             = ON
 PICLAS_NODETYPE          = GAUSS
-PICLAS_LOADBALANCE       = OFF
diff --git a/src/particles/bgk/bgk_colloperator.f90 b/src/particles/bgk/bgk_colloperator.f90
@@ -185,6 +185,12 @@ SUBROUTINE BGK_CollisionOperator(iPartIndx_Node, nPart, NodeVolume, AveragingVal
   IF(DSMC%CalcQualityFactors) THEN
     BGK_MaxRotRelaxFactor          = MAX(BGK_MaxRotRelaxFactor,MAXVAL(rotrelaxfreqSpec(:))*dtCell)
   END IF
+ELSE
+  rotrelaxfreqSpec(:) = 0.0
+  vibrelaxfreqSpec(:) = 0.0
+  IF(DSMC%CalcQualityFactors) THEN
+    BGK_MaxRotRelaxFactor          = 0.0
+  END IF
 END IF
 
 ! 4.) Determine the relaxation temperatures and the number of particles undergoing a relaxation (including vibration + rotation)
@@ -299,10 +305,12 @@ SUBROUTINE BGK_CollisionOperator(iPartIndx_Node, nPart, NodeVolume, AveragingVal
 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
+  IF((Species(iSpec)%InterID.EQ.2).OR.(Species(iSpec)%InterID.EQ.20)) THEN
+    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 IF
 END DO
 DO iLoop = 1, nRotRelax

diff --git a/src/particles/sampling/particle_sampling_vars.f90 b/src/particles/sampling/particle_sampling_vars.f90
@@ -27,7 +27,7 @@ MODULE MOD_Particle_Sampling_Vars
 !-----------------------------------------------------------------------------------------------------------------------------------
 ! Sampling of elements with a boundary for adaptive surface flux and porous BC
 LOGICAL                                 :: UseAdaptiveBC                  ! Flag is set if an adaptive boundary is present
-LOGICAL                                 :: AdaptBCAverageValBC            ! Flag to enable/disable averaging accross the whole BC
+LOGICAL                                 :: AdaptBCAverageValBC            ! Flag to enable/disable averaging across the whole BC
 REAL, ALLOCATABLE                       :: AdaptBCAverageMacroVal(:,:,:)  ! Macroscopic values averaged over BC
                                                                           ! (1:3, 1:nSpecies, 1:nSurfaceFluxBCs)
                                                                           !  1: Number density