diff --git a/REGGIE.md b/REGGIE.md index cb6963600..a2aed1995 100644 --- a/REGGIE.md +++ b/REGGIE.md @@ -39,36 +39,37 @@ 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) | +| **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) | +| | DSMC_QualityFactors | | Quality factors: mean/max collision probability, MCS over MFP, mean free path, ResolvedCellPercentage | nProcs=1 | PartAnalyze | [Link](regressioncheck/CHE_DSMC/DSMC_QualityFactors/readme.md) | +| | DSMC_QualityFactors_MPI | | Quality factors: ResolvedTimestep, max collision probability, MCS over MFP, ResolvedCellPercentage | nProcs=4 | PartAnalyze | [Link](regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/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 diff --git a/docs/documentation/userguide/features-and-models/DSMC.md b/docs/documentation/userguide/features-and-models/DSMC.md index fff578345..fd55e68db 100644 --- a/docs/documentation/userguide/features-and-models/DSMC.md +++ b/docs/documentation/userguide/features-and-models/DSMC.md @@ -466,7 +466,11 @@ the mean collision separation distance to the mean free path is written out (`DS $$\frac{l_{\mathrm{mcs}}}{\lambda} < 1$$ The mean collision separation distance is determined during every collision and compared to the mean free path, where its ratio -should be less than unity. Values above unity indicate an insufficient particle discretization. In order to estimate the required +should be less than unity. Values above unity indicate an insufficient particle discretization. + +Additionaly, the above flag writes out the percentage of cells with a resolved timestep (`ResolvedTimestep`), the maximum collision probability of the entire computational domain (`Pmax`), the maximum of the `MCSoverMFP` of the entire domain (`MaxMCSoverMFP`), and the percentage of cells with a resolved time step and resolved weighting factor $w$ (`ResolvedCellPercentage`) to the file `PartAnalyze.csv`. In case of a reservoir simulation, the mean collision probability (`Pmean`) is the output instead of the `ResolvedTimestep`. + +In order to estimate the required weighting factor $w$, the following equation can be utilized for a 3D simulation $$w < \frac{1}{\left(\sqrt{2}\pi d_{\mathrm{ref}}^2 n^{2/3}\right)^3},$$ diff --git a/regressioncheck/CHE_DSMC/DSMC_QualityFactors/DSMC_QualityFactors_DSMCState_000.00000001000000000_ref.h5 b/regressioncheck/CHE_DSMC/DSMC_QualityFactors/DSMC_QualityFactors_DSMCState_000.00000001000000000_ref.h5 deleted file mode 100644 index c8fb19103..000000000 Binary files a/regressioncheck/CHE_DSMC/DSMC_QualityFactors/DSMC_QualityFactors_DSMCState_000.00000001000000000_ref.h5 and /dev/null differ diff --git a/regressioncheck/CHE_DSMC/DSMC_QualityFactors/PartAnalyze_ref.csv b/regressioncheck/CHE_DSMC/DSMC_QualityFactors/PartAnalyze_ref.csv index 26a3769b9..1f0928516 100644 --- a/regressioncheck/CHE_DSMC/DSMC_QualityFactors/PartAnalyze_ref.csv +++ b/regressioncheck/CHE_DSMC/DSMC_QualityFactors/PartAnalyze_ref.csv @@ -1,3 +1,3 @@ -001-TIME,002-NumDens-Spec-001,003-TempTra-001,004-TempVib001,005-XiVibMean001,006-TempRot001,007-TempTotal001,008-Pmean,009-Pmax,010-MeanFreePath -0.0000000000000000E+000,0.1000000000000000E+023,0.5000769421287198E+004,0.4948975354726982E+004,0.1575887951139208E+001,0.4996259759961257E+004,0.4986985584220915E+004,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000 -0.1000000000000000E-007,0.1000000000000000E+023,0.5003185373708683E+004,0.4949437828908193E+004,0.1575924331939683E+001,0.4992329660714551E+004,0.4987003087500717E+004,0.6100164229169058E-001,0.1040428012026279E+000,0.2977138906706071E-003 +001-TIME,002-NumDens-Spec-001,003-TempTra-001,004-TempVib001,005-XiVibMean001,006-TempRot001,007-TempTotal001,008-Pmean,009-Pmax,010-MeanFreePath,011-MaxMCSoverMFP,012-ResolvedCellPercentage +0,1E+022,5000.7694212872,4948.97535472698,1.57588795113921,4996.25975996126,4986.98558422092,0,0,0,0,0 +0.00000001,1E+022,5003.18537370868,4949.43782890819,1.57592433193968,4992.32966071455,4987.00308750072,0.6100164229169058E-001,0.9655792264656192E-001,0.000297713890670607,0.0001198721096,0.1000000000000000E+003 diff --git a/regressioncheck/CHE_DSMC/DSMC_QualityFactors/analyze.ini b/regressioncheck/CHE_DSMC/DSMC_QualityFactors/analyze.ini index 9c81c1c9f..17f048342 100644 --- a/regressioncheck/CHE_DSMC/DSMC_QualityFactors/analyze.ini +++ b/regressioncheck/CHE_DSMC/DSMC_QualityFactors/analyze.ini @@ -2,11 +2,3 @@ compare_data_file_name = PartAnalyze.csv compare_data_file_reference = PartAnalyze_ref.csv compare_data_file_tolerance = 5E-2 compare_data_file_tolerance_type = relative - -! Compare cell-local values (ignore differences in the velocity vector) -h5diff_file = DSMC_QualityFactors_DSMCState_000.00000001000000000.h5 -h5diff_reference_file = DSMC_QualityFactors_DSMCState_000.00000001000000000_ref.h5 -h5diff_data_set = ElemData -h5diff_tolerance_value = 5E-2 -h5diff_tolerance_type = relative -h5diff_max_differences = 3 \ No newline at end of file diff --git a/regressioncheck/CHE_DSMC/DSMC_QualityFactors/cube_mesh.h5 b/regressioncheck/CHE_DSMC/DSMC_QualityFactors/cube_mesh.h5 deleted file mode 100644 index 7bda1a006..000000000 Binary files a/regressioncheck/CHE_DSMC/DSMC_QualityFactors/cube_mesh.h5 and /dev/null differ diff --git a/regressioncheck/CHE_DSMC/DSMC_QualityFactors/externals.ini b/regressioncheck/CHE_DSMC/DSMC_QualityFactors/externals.ini new file mode 100644 index 000000000..0bdc5a5c4 --- /dev/null +++ b/regressioncheck/CHE_DSMC/DSMC_QualityFactors/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/DSMC_QualityFactors/parameter.ini b/regressioncheck/CHE_DSMC/DSMC_QualityFactors/parameter.ini index 5f0881bba..890f4bbed 100644 --- a/regressioncheck/CHE_DSMC/DSMC_QualityFactors/parameter.ini +++ b/regressioncheck/CHE_DSMC/DSMC_QualityFactors/parameter.ini @@ -18,8 +18,8 @@ TrackingMethod = triatracking ! OUTPUT / VISUALIZATION ! =============================================================================== ! ProjectName = DSMC_QualityFactors -IterDisplayStep = 100 -Part-AnalyzeStep = 100 +IterDisplayStep = 1 +Part-AnalyzeStep = 1 CalcNumDens = T CalcTemp = T ! =============================================================================== ! @@ -71,6 +71,7 @@ Particles-NumberForDSMCOutputs=1 Part-TimeFracForSampling=1 Particles-DSMC-CalcSurfaceVal=F UseDSMC=true +Particles-DSMCReservoirSim=true Particles-DSMC-CollisMode=2 !(1:elast coll, 2: elast + rela, 3:chem) Part-NumberOfRandomSeeds=2 Particles-RandomSeed1=1 diff --git a/regressioncheck/CHE_DSMC/DSMC_QualityFactors/readme.md b/regressioncheck/CHE_DSMC/DSMC_QualityFactors/readme.md index 118d57386..5a3d6038c 100644 --- a/regressioncheck/CHE_DSMC/DSMC_QualityFactors/readme.md +++ b/regressioncheck/CHE_DSMC/DSMC_QualityFactors/readme.md @@ -3,5 +3,5 @@ * Comparing with the theoretical values from gas kinetic theory * Mean collision probability is expected to be 0.06105 (chosen time step divided by the mean collision time, which is mean free path over average thermal velocity) * Mean free path is expected to be 2.98E-04 meters (Variable hard sphere model) - * Mean collision separation distance over mean free path (only in DSMCState) is 0.0001199, compared to the approximated value of 0.0001558, which assumes that the particles are distributed equidistantly in the cell. The difference is due to a 20% lower mean collision separation distance compared to the equidistant distribution (most likely due to nearest neighbour routine) + * Mean collision separation distance over mean free path (MCSoverMFP=MaxMCSoverMFP, because it is only one cell) is 0.0001199, compared to the approximated value of 0.0001558, which assumes that the particles are distributed equidistantly in the cell. The difference is due to a 20% lower mean collision separation distance compared to the equidistant distribution (most likely due to nearest neighbour routine) diff --git a/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/DSMC.ini b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/DSMC.ini new file mode 100644 index 000000000..bdebff804 --- /dev/null +++ b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/DSMC.ini @@ -0,0 +1,19 @@ +! =============================================================================== ! +! aus piclas/regressioncheck/NIG_Reservoir/CHEM_EQUI_TCE_AIR_5Spec +! ======================================================================= +! Data for air taken from +! Species: Boyd und Schwartzentruber: Nonequilibrium gas dynamics and molecular simulation page 294 und Bird: Molecular Gas Dynamics and the direct simulation of gas flows appendix A +! Reactions: MONACO-Manual (Dietrich, Boyd) = Parks model (1985) +! ======================================================================= + +! =============================================================================== ! +! Species1, O +! =============================================================================== ! +Part-Species1-SpeciesName = O ! Species name [$] +Part-Species1-InteractionID = 1 ! ID for identification of particles (1: Atom, 2: Molecule, ...) +Part-Species1-Tref = 273 ! Collision parameter: species-specific reference temperature [K] for VHS/VSS model +Part-Species1-dref = 3.0E-10 ! Collision parameter: species-specific reference diameter [m] for VHS/VSS model +Part-Species1-omega = 0.3 ! Collision parameter: species-specific temperature exponent for VHS/VSS model !CAUTION: omega = omega_bird1994 - 0.5! +Part-Species1-HeatOfFormation_K = 29969.88 ! Heat of formation of the respective species [K] + + diff --git a/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/PartAnalyze_ref.csv b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/PartAnalyze_ref.csv new file mode 100644 index 000000000..a5b0f4d7c --- /dev/null +++ b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/PartAnalyze_ref.csv @@ -0,0 +1,3 @@ +001-TIME,002-nPart-Spec-001,003-ResolvedTimestep,004-Pmax,005-MeanFreePath,006-MaxMCSoverMFP,007-ResolvedCellPercentage +0.0000000000000000E+000,0.6560000000000000E+003,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000,0.0000000000000000E+000 +0.4000000000000000E-005,0.6560000000000000E+003,0.7500000000000000E+002,0.1459098048714706E+001,0.3977357765940307E-002,0.2823015493546503E+001,0.1250000000000000E+002 diff --git a/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/analyze.ini b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/analyze.ini new file mode 100644 index 000000000..17f048342 --- /dev/null +++ b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/analyze.ini @@ -0,0 +1,4 @@ +compare_data_file_name = PartAnalyze.csv +compare_data_file_reference = PartAnalyze_ref.csv +compare_data_file_tolerance = 5E-2 +compare_data_file_tolerance_type = relative diff --git a/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/command_line.ini b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/command_line.ini new file mode 100644 index 000000000..9b0bb4a7d --- /dev/null +++ b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/command_line.ini @@ -0,0 +1,2 @@ +MPI=4 +cmd_suffix=DSMC.ini diff --git a/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/excludeBuild.ini b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/excludeBuild.ini new file mode 100644 index 000000000..edcafe61c --- /dev/null +++ b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/excludeBuild.ini @@ -0,0 +1,2 @@ +! Skip N=1 hard coded +PICLAS_POLYNOMIAL_DEGREE=1 \ No newline at end of file diff --git a/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/externals.ini b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/externals.ini new file mode 100644 index 000000000..0bdc5a5c4 --- /dev/null +++ b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/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/DSMC_QualityFactors_MPI/hopr.ini b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/hopr.ini new file mode 100644 index 000000000..a834a4aa9 --- /dev/null +++ b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/hopr.ini @@ -0,0 +1,44 @@ + +!================================================================================================================================= ! +! OUTPUT +!================================================================================================================================= ! +ProjectName = cube_8_cells +Debugvisu = T ! Visualize mesh and boundary conditions (tecplot ascii) +Logging = F ! Write log files + +!================================================================================================================================= ! +! MESH +!================================================================================================================================= ! +Mode = 1 ! Mode for Cartesian boxes +nZones = 1 ! number of boxes + +! --------------------------------------------------------------- +! Box 1 +! --------------------------------------------------------------- + +Corner =(/-0.5 , 0.0 , -0.5 ,, 0.5 , 0.0 , -0.5 ,, 0.5 , 1 , -0.5 ,, -0.5 , 1 , -0.5 ,, -0.5 , 0.0 , 0.5 ,, 0.5 , 0.0 , 0.5 ,, 0.5 , 1 , 0.5 ,, -0.5 , 1 , 0.5 /) + ! Corner node positions: (/ x_1,y_1,z_1, x_2,y_2,z_2,..... , x_8,y_8,z_8/) +nElems =(/2,2,2/) ! number of elements in each direction (/nElemX,nElemY,nElemZ/) +BCIndex =(/1 , 1 , 1 , 1 , 1 , 1/) +! =(/z- , y- , x+ , y+ , x- , z+/) ! Indices of Boundary Conditions for six Boundary Faces +elemtype =108 ! element type (108: Hexahedral) + + +useCurveds =F ! T if curved boundaries defined +SpaceQuandt =1. ! characteristic length of the mesh +ConformConnect=T + +!=============================================================================== ! +! BOUNDARY CONDITIONS +!=============================================================================== ! +nUserDefinedBoundaries=1 +BoundaryName=WALL ! Outflow: open (absorbing) [for MAXWELL] +BoundaryType=(/4,0,0,0/) ! (/ Type, curveIndex, State, alpha /) + +!=============================================================================== ! +! BASIS +!=============================================================================== ! +NVisu = 7 +meshscale = 0.1 +jacobianTolerance=1E-25 + diff --git a/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/parameter.ini b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/parameter.ini new file mode 100644 index 000000000..ca1ebf4bb --- /dev/null +++ b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/parameter.ini @@ -0,0 +1,156 @@ +! =============================================================================== ! +! EQUATION (linearscalaradvection) +! =============================================================================== ! +IniExactFunc = 0 + +! =============================================================================== ! +! DISCRETIZATION +! =============================================================================== ! +N = 1 +NAnalyze = 1 + +! =============================================================================== ! +! MESH +! =============================================================================== ! +MeshFile = cube_8_cells_mesh.h5 +TrackingMethod = triatracking + +! =============================================================================== ! +! OUTPUT / VISUALIZATION +! =============================================================================== ! +ProjectName = DSMC_QualityFactors_MPI +IterDisplayStep = 1 +CalcNumSpec = T + +! =============================================================================== ! +! CALCULATION +! =============================================================================== ! +TEnd = 4.0E-6 +Analyze_dt = 1E-4 +CFLscale = 0.2 + +! =============================================================================== ! +! DSMC +! =============================================================================== ! +ManualTimeStep = 4.0E-6 +Particles-HaloEpsVelo = 8.0E+4 +Particles-NumberForDSMCOutputs = 1 +Part-TimeFracForSampling = 1 +Particles-DSMC-CalcSurfaceVal = F +UseDSMC = T +Particles-DSMC-CollisMode = 2 +Part-NumberOfRandomSeeds = 2 +Particles-RandomSeed1 = 1 +Particles-RandomSeed2 = 2 +Particles-DSMC-UseOctree = F +Particles-DSMC-UseNearestNeighbour = T +Particles-DSMC-CalcQualityFactors = T + +! =============================================================================== ! +! Boundaries +! =============================================================================== ! +Part-nBounds = 1 +Part-Boundary1-SourceName = WALL +Part-Boundary1-Condition = reflective +Part-Boundary1-WallTemp = 300 +Part-Boundary1-TransACC = 1 +Part-Boundary1-MomentumACC = 1 +Part-Boundary1-VibACC = 1 +Part-Boundary1-RotACC = 1 + +! =============================================================================== ! +! PARTICLES +! =============================================================================== ! +Part-maxParticleNumber = 500000 +Part-nSpecies = 1 +Part-FIBGMdeltas = (/1.0,1.0,1.0/) + +! =============================================================================== ! +! Species1 - O +! =============================================================================== ! +Part-Species1-MassIC = 2.657E-26 +Part-Species1-MacroParticleFactor = 1E15 +Part-Species1-ChargeIC = 0 + +! Initialization: +Part-Species1-nInits = 8 + +Part-Species1-Init1-SpaceIC = sphere +Part-Species1-Init1-RadiusIC = 0.025 +Part-Species1-Init1-BasePointIC = (/ 0.025, 0.025, 0.025 /) +Part-Species1-Init1-NormalIC = (/ 0.0, 0.0, 1.0 /) +Part-Species1-Init1-velocityDistribution = maxwell_lpn +Part-Species1-Init1-MWTemperatureIC = 300 +Part-Species1-Init1-PartDensity = 1E+21 +Part-Species1-Init1-VeloIC = 0 +Part-Species1-Init1-VeloVecIC = (/1.,0.,0./) + +Part-Species1-Init2-SpaceIC = sphere +Part-Species1-Init2-RadiusIC = 0.025 +Part-Species1-Init2-BasePointIC = (/ -0.025, 0.075, 0.025 /) +Part-Species1-Init2-NormalIC = (/ 0.0, 0.0, 1.0 /) +Part-Species1-Init2-velocityDistribution = maxwell_lpn +Part-Species1-Init2-MWTemperatureIC = 300 +Part-Species1-Init2-PartDensity = 1E+21 +Part-Species1-Init2-VeloIC = 0 +Part-Species1-Init2-VeloVecIC = (/1.,0.,0./) + +Part-Species1-Init3-SpaceIC = sphere +Part-Species1-Init3-RadiusIC = 0.025 +Part-Species1-Init3-BasePointIC = (/ -0.025, 0.025, -0.025 /) +Part-Species1-Init3-NormalIC = (/ 0.0, 0.0, 1.0 /) +Part-Species1-Init3-velocityDistribution = maxwell_lpn +Part-Species1-Init3-MWTemperatureIC = 300 +Part-Species1-Init3-PartDensity = 1E+21 +Part-Species1-Init3-VeloIC = 0 +Part-Species1-Init3-VeloVecIC = (/1.,0.,0./) + +Part-Species1-Init4-SpaceIC = sphere +Part-Species1-Init4-RadiusIC = 0.025 +Part-Species1-Init4-BasePointIC = (/ 0.025, 0.075, -0.025 /) +Part-Species1-Init4-NormalIC = (/ 0.0, 0.0, 1.0 /) +Part-Species1-Init4-velocityDistribution = maxwell_lpn +Part-Species1-Init4-MWTemperatureIC = 300 +Part-Species1-Init4-PartDensity = 1E+21 +Part-Species1-Init4-VeloIC = 0 +Part-Species1-Init4-VeloVecIC = (/1.,0.,0./) + +Part-Species1-Init5-SpaceIC = sphere +Part-Species1-Init5-RadiusIC = 0.025 +Part-Species1-Init5-BasePointIC = (/ 0.025, 0.025, -0.025 /) +Part-Species1-Init5-NormalIC = (/ 0.0, 0.0, 1.0 /) +Part-Species1-Init5-velocityDistribution = maxwell_lpn +Part-Species1-Init5-MWTemperatureIC = 300 +Part-Species1-Init5-PartDensity = 2E+21 +Part-Species1-Init5-VeloIC = 0 +Part-Species1-Init5-VeloVecIC = (/1.,0.,0./) + +Part-Species1-Init6-SpaceIC = sphere +Part-Species1-Init6-RadiusIC = 0.025 +Part-Species1-Init6-BasePointIC = (/ 0.025, 0.075, 0.025 /) +Part-Species1-Init6-NormalIC = (/ 0.0, 0.0, 1.0 /) +Part-Species1-Init6-velocityDistribution = maxwell_lpn +Part-Species1-Init6-MWTemperatureIC = 300 +Part-Species1-Init6-PartDensity = 2E+21 +Part-Species1-Init6-VeloIC = 0 +Part-Species1-Init6-VeloVecIC = (/1.,0.,0./) + +Part-Species1-Init7-SpaceIC = sphere +Part-Species1-Init7-RadiusIC = 0.025 +Part-Species1-Init7-BasePointIC = (/ -0.025, 0.025, 0.025 /) +Part-Species1-Init7-NormalIC = (/ 0.0, 0.0, 1.0 /) +Part-Species1-Init7-velocityDistribution = maxwell_lpn +Part-Species1-Init7-MWTemperatureIC = 300 +Part-Species1-Init7-PartDensity = 1E+20 +Part-Species1-Init7-VeloIC = 0 +Part-Species1-Init7-VeloVecIC = (/1.,0.,0./) + +Part-Species1-Init8-SpaceIC = sphere +Part-Species1-Init8-RadiusIC = 0.025 +Part-Species1-Init8-BasePointIC = (/ -0.025, 0.075, -0.025 /) +Part-Species1-Init8-NormalIC = (/ 0.0, 0.0, 1.0 /) +Part-Species1-Init8-velocityDistribution = maxwell_lpn +Part-Species1-Init8-MWTemperatureIC = 300 +Part-Species1-Init8-PartDensity = 2E+21 +Part-Species1-Init8-VeloIC = 0 +Part-Species1-Init8-VeloVecIC = (/1.,0.,0./) diff --git a/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/readme.md b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/readme.md new file mode 100644 index 000000000..8963f2c4a --- /dev/null +++ b/regressioncheck/CHE_DSMC/DSMC_QualityFactors_MPI/readme.md @@ -0,0 +1,4 @@ +# DSMC: Quality Factors +* Testing the calculation and MPI communication of the QualityFactors ResolvedTimestep, Pmax, MaxMCSoverMFP and ResolvedCellPercentage +* The values are not compared to the theoretical values from gas kinetic theory. This is done in the Reggie DSMC_QualityFactors + diff --git a/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_10000_ref.csv b/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_10000_ref.csv index f5791d0ab..8b554b710 100644 --- a/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_10000_ref.csv +++ b/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_10000_ref.csv @@ -1,3 +1,3 @@ -001-TIME,002-Pmean,003-Pmax,004-MeanFreePath,005-Reaction001,006-Reaction002,007-Reaction003,008-Reaction004,009-Reaction005 -0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000 -1.00000000000000E-007,3.73688135572668E-001,7.27526232996863E-001,1.32474544582370E-005,2.48777888932569E-019,4.40906095483012E-017,2.28631616080479E-018,2.42390240084106E-019,4.42149510308084E-017 +001-TIME,002-Pmean,003-Pmax,004-MeanFreePath,005-MaxMCSoverMFP,006-ResolvedCellPercentage,007-Reaction001,008-Reaction002,009-Reaction003,010-Reaction004,011-Reaction005 +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 +1.00000000000000E-007,3.73688135572668E-001,7.27526232996863E-001,1.32474544582370E-005,0.0000000000000000E+000,0.1000000000000000E+003,2.48777888932569E-019,4.40906095483012E-017,2.28631616080479E-018,2.42390240084106E-019,4.42149510308084E-017 diff --git a/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_15000_ref.csv b/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_15000_ref.csv index e9aefe2aa..30fbd6ec3 100644 --- a/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_15000_ref.csv +++ b/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_15000_ref.csv @@ -1,3 +1,3 @@ -001-TIME,002-Pmean,003-Pmax,004-MeanFreePath,005-Reaction001,006-Reaction002,007-Reaction003,008-Reaction004,009-Reaction005 -0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000 -1.00000000000000E-007,4.15119539713157E-001,7.81552614396978E-001,1.46013945833773E-005,5.65915325730076E-018,1.71194379397845E-016,5.46193901126186E-018,5.64365826162393E-018,1.71913416028807E-016 +001-TIME,002-Pmean,003-Pmax,004-MeanFreePath,005-MaxMCSoverMFP,006-ResolvedCellPercentage,007-Reaction001,008-Reaction002,009-Reaction003,010-Reaction004,011-Reaction005 +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 +1.00000000000000E-007,4.15119539713157E-001,7.81552614396978E-001,1.46013945833773E-005,0.0000000000000000E+000,0.1000000000000000E+003,5.65915325730076E-018,1.71194379397845E-016,5.46193901126186E-018,5.64365826162393E-018,1.71913416028807E-016 diff --git a/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_20000_ref.csv b/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_20000_ref.csv index f275dc378..17df90ed9 100644 --- a/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_20000_ref.csv +++ b/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_20000_ref.csv @@ -1,3 +1,3 @@ -001-TIME,002-Pmean,003-Pmax,004-MeanFreePath,005-Reaction001,006-Reaction002,007-Reaction003,008-Reaction004,009-Reaction005 -0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000 -1.00000000000000E-007,4.47559993591972E-001,8.92300196007909E-001,1.56451464977998E-005,2.30501939606140E-017,2.98606402841324E-016,7.74403936513887E-018,2.29962815955325E-017,2.99179879671808E-016 +001-TIME,002-Pmean,003-Pmax,004-MeanFreePath,005-MaxMCSoverMFP,006-ResolvedCellPercentage,007-Reaction001,008-Reaction002,009-Reaction003,010-Reaction004,011-Reaction005 +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 +1.00000000000000E-007,4.47559993591972E-001,8.92300196007909E-001,1.56451464977998E-005,0.0000000000000000E+000,0.1000000000000000E+003,2.30501939606140E-017,2.98606402841324E-016,7.74403936513887E-018,2.29962815955325E-017,2.99179879671808E-016 diff --git a/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_25000_ref.csv b/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_25000_ref.csv index dee00ac73..b44f7f5fe 100644 --- a/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_25000_ref.csv +++ b/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_25000_ref.csv @@ -1,3 +1,3 @@ -001-TIME,002-Pmean,003-Pmax,004-MeanFreePath,005-Reaction001,006-Reaction002,007-Reaction003,008-Reaction004,009-Reaction005 -0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000 -1.00000000000000E-007,4.74050019404016E-001,9.37805694448479E-001,1.65058554426589E-005,4.97833540255880E-017,3.87994790203365E-016,9.10294567339719E-018,4.97938048700443E-017,3.87300727417732E-016 +001-TIME,002-Pmean,003-Pmax,004-MeanFreePath,005-MaxMCSoverMFP,006-ResolvedCellPercentage,007-Reaction001,008-Reaction002,009-Reaction003,010-Reaction004,011-Reaction005 +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 +1.00000000000000E-007,4.74050019404016E-001,9.37805694448479E-001,1.65058554426589E-005,0.0000000000000000E+000,0.1000000000000000E+003,4.97833540255880E-017,3.87994790203365E-016,9.10294567339719E-018,4.97938048700443E-017,3.87300727417732E-016 diff --git a/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_30000_ref.csv b/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_30000_ref.csv index d8f205036..2f829dc2d 100644 --- a/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_30000_ref.csv +++ b/regressioncheck/NIG_Reservoir/CHEM_BGG_MultiSpec_TCE_Air_5Spec/Database_Ttrans_30000_ref.csv @@ -1,3 +1,3 @@ -001-TIME,002-Pmean,003-Pmax,004-MeanFreePath,005-Reaction001,006-Reaction002,007-Reaction003,008-Reaction004,009-Reaction005 -0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000 -1.00000000000000E-007,4.96981553163028E-001,9.56127086192396E-001,1.72441398496055E-005,7.85646412162534E-017,4.39062831301584E-016,9.80866304821267E-018,7.85559016425114E-017,4.38869012436839E-016 +001-TIME,002-Pmean,003-Pmax,004-MeanFreePath,005-MaxMCSoverMFP,006-ResolvedCellPercentage,007-Reaction001,008-Reaction002,009-Reaction003,010-Reaction004,011-Reaction005 +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 +1.00000000000000E-007,4.96981553163028E-001,9.56127086192396E-001,1.72441398496055E-005,0.0000000000000000E+000,0.1000000000000000E+003,7.85646412162534E-017,4.39062831301584E-016,9.80866304821267E-018,7.85559016425114E-017,4.38869012436839E-016 diff --git a/regressioncheck/NIG_Reservoir/CHEM_RATES_BGG_TCE_diss_QK_ion_CO2/PartAnalyze_T-15000_ref.csv b/regressioncheck/NIG_Reservoir/CHEM_RATES_BGG_TCE_diss_QK_ion_CO2/PartAnalyze_T-15000_ref.csv index 27b68e1ad..9196ea6c0 100644 --- a/regressioncheck/NIG_Reservoir/CHEM_RATES_BGG_TCE_diss_QK_ion_CO2/PartAnalyze_T-15000_ref.csv +++ b/regressioncheck/NIG_Reservoir/CHEM_RATES_BGG_TCE_diss_QK_ion_CO2/PartAnalyze_T-15000_ref.csv @@ -1,3 +1,3 @@ -001-TIME,002-Pmean,003-Pmax,004-MeanFreePath,005-Reaction001,006-Reaction002 -0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000,0.00000000000000E+000 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-001-TIME,002-nPart-Spec-001,003-nPart-Spec-002,004-nPart-Spec-003,005-nPart-Spec-004,006-Ekin-001,007-Ekin-002,008-Ekin-003,009-Ekin-004,010-E-kin+pot,011-Pmean,012-Pmax,013-MeanFreePath,014-CollRate001+001,015-CollRate001+002,016-CollRate001+003,017-CollRate002+002,018-CollRate002+003,019-CollRate003+003,020-TotalCollRate +001-TIME,002-nPart-Spec-001,003-nPart-Spec-002,004-nPart-Spec-003,005-nPart-Spec-004,006-Ekin-001,007-Ekin-002,008-Ekin-003,009-Ekin-004,010-E-kin+pot,011-Pmean,012-Pmax,013-MeanFreePath,014-MaxMCSoverMFP,015-ResolvedCellPercentage,016-CollRate001+001,017-CollRate001+002,018-CollRate001+003,019-CollRate002+002,020-CollRate002+003,021-CollRate003+003,022-TotalCollRate 0,49948,49948,49948,149844,1.03438052902619E-16,3.10318003822374E-15,1.03439513327792E-16,3.31005760445414E-15,3.31005760445414E-15,0,0,0,0,0,0,0,0,0,0 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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 :: MaxCollProb, MeanCollProb, MeanFreePath, MaxMCSoverMFP, ResolvedCellPercentage, ResolvedTimestep REAL :: NumSpecTmp(nSpecAnalyze), RotRelaxProb(2), VibRelaxProb(2) INTEGER :: bgSpec #endif @@ -1163,15 +1163,29 @@ SUBROUTINE AnalyzeParticles(Time) END IF END IF IF(DSMC%CalcQualityFactors) THEN ! calculates maximum collision probability, mean collision probability & mean free path - WRITE(unit_index,'(A1)',ADVANCE='NO') ',' - WRITE(unit_index,'(I3.3,A)',ADVANCE='NO') OutputCounter,'-Pmean' - OutputCounter = OutputCounter + 1 + IF (DSMC%ReservoirSimu) THEN + ! In case of a reservoir simulation, MeanCollProb is the ouput in PartAnalyze + ! Otherwise its the ResolvedTimestep + WRITE(unit_index,'(A1)',ADVANCE='NO') ',' + WRITE(unit_index,'(I3.3,A)',ADVANCE='NO') OutputCounter,'-Pmean' + OutputCounter = OutputCounter + 1 + ELSE + WRITE(unit_index,'(A1)',ADVANCE='NO') ',' + WRITE(unit_index,'(I3.3,A)',ADVANCE='NO') OutputCounter,'-ResolvedTimestep' + OutputCounter = OutputCounter + 1 + END IF WRITE(unit_index,'(A1)',ADVANCE='NO') ',' WRITE(unit_index,'(I3.3,A)',ADVANCE='NO') OutputCounter,'-Pmax' OutputCounter = OutputCounter + 1 WRITE(unit_index,'(A1)',ADVANCE='NO') ',' WRITE(unit_index,'(I3.3,A)',ADVANCE='NO') OutputCounter,'-MeanFreePath' OutputCounter = OutputCounter + 1 + WRITE(unit_index,'(A1)',ADVANCE='NO') ',' + WRITE(unit_index,'(I3.3,A)',ADVANCE='NO') OutputCounter,'-MaxMCSoverMFP' + OutputCounter = OutputCounter + 1 + WRITE(unit_index,'(A1)',ADVANCE='NO') ',' + WRITE(unit_index,'(I3.3,A)',ADVANCE='NO') OutputCounter,'-ResolvedCellPercentage' + OutputCounter = OutputCounter + 1 IF(CalcRelaxProb) THEN WRITE(unit_index,'(A1)',ADVANCE='NO') ',' WRITE(unit_index,'(I3.3,A)',ADVANCE='NO') OutputCounter,'-RotRelaxPmean' @@ -1355,6 +1369,9 @@ SUBROUTINE AnalyzeParticles(Time) MaxCollProb = 0.0 MeanCollProb = 0.0 MeanFreePath = 0.0 + MaxMCSoverMFP = 0.0 + ResolvedCellPercentage = 0.0 + ResolvedTimestep = 0.0 IF(DSMC%CalcQualityFactors.OR.CalcReacRates) THEN NumSpecTmp = NumSpec IF(BGGas%NumberOfSpecies.GT.0) THEN @@ -1377,13 +1394,56 @@ SUBROUTINE AnalyzeParticles(Time) END IF IF(DSMC%CalcQualityFactors) THEN IF(iter.GT.0) THEN - MaxCollProb = DSMC%CollProbMax - IF(DSMC%CollProbMeanCount.GT.0) MeanCollProb = DSMC%CollProbMean / DSMC%CollProbMeanCount + ! MaxMCSoverMFP for all processes: +#if USE_MPI + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,DSMC%MaxMCSoverMFP,1,MPI_DOUBLE_PRECISION,MPI_MAX,0,MPI_COMM_PICLAS, IERROR) + ELSE + CALL MPI_REDUCE(DSMC%MaxMCSoverMFP,DSMC%MaxMCSoverMFP,1,MPI_DOUBLE_PRECISION,MPI_MAX,0,MPI_COMM_PICLAS, IERROR) + END IF +#endif /*USE_MPI*/ + MaxMCSoverMFP = DSMC%MaxMCSoverMFP + ! Maximum MaxCollProb for all processes: +#if USE_MPI + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,DSMC%CollProbMaxProcMax,1,MPI_DOUBLE_PRECISION,MPI_MAX,0,MPI_COMM_PICLAS, IERROR) + ELSE + CALL MPI_REDUCE(DSMC%CollProbMaxProcMax,DSMC%CollProbMaxProcMax,1,MPI_DOUBLE_PRECISION,MPI_MAX,0,MPI_COMM_PICLAS, IERROR) + END IF +#endif /*USE_MPI*/ + MaxCollProb = DSMC%CollProbMaxProcMax + ! ResolvedCellPercentage: +#if USE_MPI + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,DSMC%ResolvedCellCounter,1,MPI_REAL,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(MPI_IN_PLACE,DSMC%ParticleCalcCollCounter,1,MPI_REAL,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) + ELSE + CALL MPI_REDUCE(DSMC%ResolvedCellCounter,DSMC%ResolvedCellCounter,1,MPI_REAL,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) + CALL MPI_REDUCE(DSMC%ParticleCalcCollCounter,DSMC%ParticleCalcCollCounter,1,MPI_REAL,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) + END IF +#endif /*USE_MPI*/ + IF(DSMC%ParticleCalcCollCounter.GT.0) ResolvedCellPercentage = REAL(DSMC%ResolvedCellCounter) / REAL(DSMC%ParticleCalcCollCounter) * 100 + IF (DSMC%ReservoirSimu) THEN + ! In case of a reservoir simulation, MeanCollProb is the ouput in PartAnalyze + ! Otherwise its the ResolvedTimestep + MeanCollProb = DSMC%CollProbMean + ELSE +#if USE_MPI + IF(MPIRoot)THEN + CALL MPI_REDUCE(MPI_IN_PLACE,DSMC%ResolvedTimestepCounter,1,MPI_REAL,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) + ELSE + CALL MPI_REDUCE(DSMC%ResolvedTimestepCounter,DSMC%ResolvedTimestepCounter,1,MPI_REAL,MPI_SUM,0,MPI_COMM_PICLAS, IERROR) + END IF +#endif /*USE_MPI*/ + IF(DSMC%ParticleCalcCollCounter.GT.0) ResolvedTimestep = REAL(DSMC%ResolvedTimestepCounter) / REAL(DSMC%ParticleCalcCollCounter) * 100 + END IF + ! MeanFreePath: IF (MPIRoot) THEN IF(TempTotal(nSpecAnalyze).GT.0.0) MeanFreePath = CalcMeanFreePath(NumSpecTmp(1:nSpecies), NumSpecTmp(nSpecAnalyze), & MeshVolume, TempTotal(nSpecAnalyze)) END IF END IF + ! CalcRelaxProb: IF(CalcRelaxProb) CALL CalcRelaxProbRotVib(RotRelaxProb,VibRelaxProb) END IF #endif @@ -1645,9 +1705,17 @@ SUBROUTINE AnalyzeParticles(Time) END IF END IF IF(DSMC%CalcQualityFactors) THEN - WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', MeanCollProb + IF (DSMC%ReservoirSimu) THEN + ! In case of a reservoir simulation, MeanCollProb is the ouput in PartAnalyze + ! Otherwise its the ResolvedTimestep + WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', MeanCollProb + ELSE + WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', ResolvedTimestep + END IF WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', MaxCollProb WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', MeanFreePath + WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', MaxMCSoverMFP + WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', ResolvedCellPercentage IF(CalcRelaxProb) THEN WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', RotRelaxProb(2) WRITE(unit_index,CSVFORMAT,ADVANCE='NO') ',', RotRelaxProb(1) diff --git a/src/particles/dsmc/dsmc_analyze.f90 b/src/particles/dsmc/dsmc_analyze.f90 index 912aeeaf0..e32e93878 100644 --- a/src/particles/dsmc/dsmc_analyze.f90 +++ b/src/particles/dsmc/dsmc_analyze.f90 @@ -1184,7 +1184,7 @@ SUBROUTINE SummarizeQualityFactors(iElem) ! mean collision probability of all collision pairs IF(DSMC%CollProbMeanCount.GT.0) THEN DSMC%QualityFacSamp(iElem,1) = DSMC%QualityFacSamp(iElem,1) + DSMC%CollProbMax - DSMC%QualityFacSamp(iElem,2) = DSMC%QualityFacSamp(iElem,2) + DSMC%CollProbMean / REAL(DSMC%CollProbMeanCount) + DSMC%QualityFacSamp(iElem,2) = DSMC%QualityFacSamp(iElem,2) + DSMC%CollProbMean END IF ! mean collision separation distance of actual collisions IF(DSMC%CollSepCount.GT.0) DSMC%QualityFacSamp(iElem,3) = DSMC%QualityFacSamp(iElem,3) + DSMC%MCSoverMFP diff --git a/src/particles/dsmc/dsmc_bg_gas.f90 b/src/particles/dsmc/dsmc_bg_gas.f90 index a608a202e..fa6a8cd9b 100644 --- a/src/particles/dsmc/dsmc_bg_gas.f90 +++ b/src/particles/dsmc/dsmc_bg_gas.f90 @@ -367,12 +367,11 @@ SUBROUTINE DSMC_pairing_bggas(iElem) USE MOD_DSMC_Analyze ,ONLY: CalcGammaVib, CalcMeanFreePath USE MOD_part_tools ,ONLY: GetParticleWeight USE MOD_DSMC_Vars ,ONLY: Coll_pData, CollInf, BGGas, CollisMode, ChemReac, PartStateIntEn, DSMC, SelectionProc -USE MOD_Particle_Vars ,ONLY: PEM,PartSpecies,nSpecies,PartState,Species,usevMPF,Species, WriteMacroVolumeValues +USE MOD_Particle_Vars ,ONLY: PEM,PartSpecies,nSpecies,PartState,Species,usevMPF,Species USE MOD_Particle_Mesh_Vars ,ONLY: ElemVolume_Shared USE MOD_Mesh_Vars ,ONLY: offsetElem USE MOD_DSMC_Collis ,ONLY: DSMC_perform_collision USE MOD_DSMC_Relaxation ,ONLY: FinalizeCalcVibRelaxProb, SumVibRelaxProb, InitCalcVibRelaxProb -USE MOD_TimeDisc_Vars ,ONLY: TEnd, time USE MOD_DSMC_CollisionProb ,ONLY: DSMC_prob_calc USE MOD_DSMC_Relaxation ,ONLY: CalcMeanVibQuaDiatomic USE MOD_Mesh_Tools ,ONLY: GetCNElemID @@ -500,13 +499,25 @@ SUBROUTINE DSMC_pairing_bggas(iElem) END IF END DO IF(DSMC%CalcQualityFactors) THEN - IF((Time.GE.(1-DSMC%TimeFracSamp)*TEnd).OR.WriteMacroVolumeValues) THEN - ! Calculation of the mean free path - DSMC%MeanFreePath = CalcMeanFreePath(REAL(CollInf%Coll_SpecPartNum),SUM(CollInf%Coll_SpecPartNum), & + ! Calculation of Mean Collision Probability + IF(DSMC%CollProbMeanCount.GT.0) DSMC%CollProbMean = DSMC%CollProbSum / DSMC%CollProbMeanCount + ! Calculation of the mean free path + DSMC%MeanFreePath = CalcMeanFreePath(REAL(CollInf%Coll_SpecPartNum),SUM(CollInf%Coll_SpecPartNum), & ElemVolume_Shared(GetCNElemID(iElem+offSetElem)), DSMC%InstantTransTemp(nSpecies+1)) - ! Determination of the MCS/MFP for the case without octree - IF((DSMC%CollSepCount.GT.0.0).AND.(DSMC%MeanFreePath.GT.0.0)) DSMC%MCSoverMFP = (DSMC%CollSepDist/DSMC%CollSepCount) & + ! Determination of the MCS/MFP for the case without octree + IF((DSMC%CollSepCount.GT.0.0).AND.(DSMC%MeanFreePath.GT.0.0)) DSMC%MCSoverMFP = (DSMC%CollSepDist/DSMC%CollSepCount) & / DSMC%MeanFreePath + ! Calculation of the maximum MCS/MFP of all cells for this processor and number of resolved Cells for this processor + IF(DSMC%MCSoverMFP .GE. DSMC%MaxMCSoverMFP) DSMC%MaxMCSoverMFP = DSMC%MCSoverMFP + ! Calculate number of resolved Cells for this processor + DSMC%ParticleCalcCollCounter = DSMC%ParticleCalcCollCounter + 1 ! Counts Particle Collision Calculation + IF( (DSMC%MCSoverMFP .LE. 1) .AND. (DSMC%CollProbMax .LE. 1) .AND. (DSMC%CollProbMean .LE. 1)) DSMC%ResolvedCellCounter = & + DSMC%ResolvedCellCounter + 1 + ! Calculation of ResolvedTimestep. Number of Cells with ResolvedTimestep + IF ((.NOT.DSMC%ReservoirSimu) .AND. (DSMC%CollProbMean .LE. 1)) THEN + ! In case of a reservoir simulation, MeanCollProb is the ouput in PartAnalyze + ! Otherwise it is the ResolvedTimestep + DSMC%ResolvedTimestepCounter = DSMC%ResolvedTimestepCounter + 1 END IF END IF DEALLOCATE(Coll_pData) diff --git a/src/particles/dsmc/dsmc_collis_mode.f90 b/src/particles/dsmc/dsmc_collis_mode.f90 index de1b4165c..01997950d 100644 --- a/src/particles/dsmc/dsmc_collis_mode.f90 +++ b/src/particles/dsmc/dsmc_collis_mode.f90 @@ -922,9 +922,8 @@ SUBROUTINE DSMC_perform_collision(iPair, iElem, NodeVolume, NodePartNum) USE MOD_Globals ,ONLY: Abort, CROSS USE MOD_DSMC_Vars ,ONLY: CollisMode, Coll_pData, SelectionProc USE MOD_DSMC_Vars ,ONLY: DSMC -USE MOD_Particle_Vars ,ONLY: PartState, WriteMacroVolumeValues, Symmetry +USE MOD_Particle_Vars ,ONLY: PartState, Symmetry USE MOD_Particle_Vars ,ONLY: UseRotRefFrame, PDM, PartVeloRotRef, RotRefFrameOmega -USE MOD_TimeDisc_Vars ,ONLY: TEnd, Time USE MOD_DSMC_Vars ,ONLY: RadialWeighting USE MOD_Particle_Vars ,ONLY: usevMPF, Species, PartSpecies USE MOD_Particle_Analyze_Vars ,ONLY: CalcCollRates @@ -964,18 +963,16 @@ SUBROUTINE DSMC_perform_collision(iPair, iElem, NodeVolume, NodePartNum) iPart2 = Coll_pData(iPair)%iPart_p2 IF(DSMC%CalcQualityFactors) THEN - IF((Time.GE.(1-DSMC%TimeFracSamp)*TEnd).OR.WriteMacroVolumeValues) THEN - IF(Symmetry%Order.EQ.3) THEN - Distance = SQRT((PartState(1,iPart1) - PartState(1,iPart2))**2 + (PartState(2,iPart1) - PartState(2,iPart2))**2 & + IF(Symmetry%Order.EQ.3) THEN + Distance = SQRT((PartState(1,iPart1) - PartState(1,iPart2))**2 + (PartState(2,iPart1) - PartState(2,iPart2))**2 & + (PartState(3,iPart1) - PartState(3,iPart2))**2) - ELSE IF(Symmetry%Order.EQ.2) THEN - Distance = SQRT((PartState(1,iPart1) - PartState(1,iPart2))**2 + (PartState(2,iPart1) - PartState(2,iPart2))**2) - ELSE - Distance = ABS(PartState(1,iPart1) - PartState(1,iPart2)) - END IF - DSMC%CollSepDist = DSMC%CollSepDist + Distance - DSMC%CollSepCount = DSMC%CollSepCount + 1 + ELSE IF(Symmetry%Order.EQ.2) THEN + Distance = SQRT((PartState(1,iPart1) - PartState(1,iPart2))**2 + (PartState(2,iPart1) - PartState(2,iPart2))**2) + ELSE + Distance = ABS(PartState(1,iPart1) - PartState(1,iPart2)) END IF + DSMC%CollSepDist = DSMC%CollSepDist + Distance + DSMC%CollSepCount = DSMC%CollSepCount + 1 END IF SELECT CASE(CollisMode) diff --git a/src/particles/dsmc/dsmc_collision_prob.f90 b/src/particles/dsmc/dsmc_collision_prob.f90 index e9a506178..a9e56af98 100644 --- a/src/particles/dsmc/dsmc_collision_prob.f90 +++ b/src/particles/dsmc/dsmc_collision_prob.f90 @@ -218,6 +218,8 @@ SUBROUTINE DSMC_prob_calc(iElem, iPair, NodeVolume) IF(DSMC%CalcQualityFactors) THEN CollProb = Coll_pData(iPair)%Prob DSMC%CollProbMax = MAX(CollProb, DSMC%CollProbMax) + ! Calculation of the maximum CollProbMax of all cells for this processor + IF(DSMC%CollProbMax .GE. DSMC%CollProbMaxProcMax) DSMC%CollProbMaxProcMax = DSMC%CollProbMax ! Remove the correction factor for the mean collision probability IF(SpecDSMC(iSpec_p1)%UseCollXSec) THEN IF(BGGas%BackgroundSpecies(iSpec_p2)) THEN @@ -236,7 +238,7 @@ SUBROUTINE DSMC_prob_calc(iElem, iPair, NodeVolume) END IF END IF END IF - DSMC%CollProbMean = DSMC%CollProbMean + CollProb + DSMC%CollProbSum = DSMC%CollProbSum + CollProb DSMC%CollProbMeanCount = DSMC%CollProbMeanCount + 1 END IF diff --git a/src/particles/dsmc/dsmc_init.f90 b/src/particles/dsmc/dsmc_init.f90 index fb41970ac..d7089c406 100644 --- a/src/particles/dsmc/dsmc_init.f90 +++ b/src/particles/dsmc/dsmc_init.f90 @@ -299,6 +299,8 @@ SUBROUTINE InitDSMC() USE MOD_DSMC_PolyAtomicModel ,ONLY: InitPolyAtomicMolecs USE MOD_DSMC_CollisVec ,ONLY: DiceDeflectedVelocityVector4Coll, DiceVelocityVector4Coll, PostCollVec USE MOD_DSMC_BGGas ,ONLY: BGGas_RegionsSetInternalTemp +USE MOD_TimeDisc_Vars ,ONLY: ManualTimeStep, TEnd +USE MOD_Restart_Vars ,ONLY: DoRestart #if USE_LOADBALANCE USE MOD_LoadBalance_Vars ,ONLY: PerformLoadBalance #endif /*USE_LOADBALANCE*/ @@ -867,8 +869,8 @@ SUBROUTINE InitDSMC() 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!') + IF(DSMC%ReservoirSimu.AND.DSMC%UseNearestNeighbour.AND.(DoRestart.OR.(NINT(TEnd/ManualTimeStep).GT.1))) THEN + CALL abort(__STAMP__,'Particles-DSMC-UseNearestNeighbour = T not allowed for RESERVOIR simulations, if you simulate more than one time step!') END IF IF(DSMC%UseOctree) THEN DO iSpec = 1, nSpecies diff --git a/src/particles/dsmc/dsmc_main.f90 b/src/particles/dsmc/dsmc_main.f90 index 9a3b67b4a..057c3db91 100644 --- a/src/particles/dsmc/dsmc_main.f90 +++ b/src/particles/dsmc/dsmc_main.f90 @@ -71,6 +71,12 @@ SUBROUTINE DSMC_main(DoElement) ! Reset the number of particles created during the DSMC loop DSMCSumOfFormedParticles = 0 + +DSMC%MaxMCSoverMFP = 0.0 +DSMC%ParticleCalcCollCounter = 0 ! Counts Particle Collison Calculations +DSMC%ResolvedCellCounter = 0 ! Counts resolved cells +DSMC%ResolvedTimestepCounter = 0 ! Counts cells with MeanCollProb below 1 +DSMC%CollProbMaxProcMax = 0.0 ! Maximum CollProbMax of every Cell in Process ! 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() @@ -81,7 +87,6 @@ SUBROUTINE DSMC_main(DoElement) #if USE_LOADBALANCE CALL LBStartTime(tLBStart) #endif /*USE_LOADBALANCE*/ - IF (CollisMode.NE.0) THEN DO iElem = 1, nElems ! element/cell main loop IF(PRESENT(DoElement)) THEN @@ -90,7 +95,7 @@ SUBROUTINE DSMC_main(DoElement) 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%CollProbMax = 0.0; DSMC%CollProbSum = 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. diff --git a/src/particles/dsmc/dsmc_particle_pairing.f90 b/src/particles/dsmc/dsmc_particle_pairing.f90 index 7012f867e..0a9392e38 100644 --- a/src/particles/dsmc/dsmc_particle_pairing.f90 +++ b/src/particles/dsmc/dsmc_particle_pairing.f90 @@ -442,8 +442,7 @@ SUBROUTINE PerformPairingAndCollision(iPartIndx_Node, PartNum, iElem, NodeVolume USE MOD_DSMC_Vars ,ONLY: Coll_pData,CollInf,CollisMode,PartStateIntEn,ChemReac,DSMC,RadialWeighting USE MOD_DSMC_Vars ,ONLY: SelectionProc, useRelaxProbCorrFactor, iPartIndx_NodeNewElecRelax, newElecRelaxParts USE MOD_DSMC_Vars ,ONLY: iPartIndx_NodeElecRelaxChem,nElecRelaxChemParts -USE MOD_Particle_Vars ,ONLY: PartSpecies, nSpecies, PartState, WriteMacroVolumeValues, UseVarTimeStep, Symmetry, usevMPF -USE MOD_TimeDisc_Vars ,ONLY: TEnd, time +USE MOD_Particle_Vars ,ONLY: PartSpecies, nSpecies, PartState, UseVarTimeStep, Symmetry, usevMPF USE MOD_DSMC_Analyze ,ONLY: CalcGammaVib, CalcInstantTransTemp, CalcMeanFreePath, CalcInstantElecTempXi USE MOD_part_tools ,ONLY: GetParticleWeight USE MOD_DSMC_Relaxation ,ONLY: CalcMeanVibQuaDiatomic,SumVibRelaxProb @@ -611,13 +610,24 @@ SUBROUTINE PerformPairingAndCollision(iPartIndx_Node, PartNum, iElem, NodeVolume ! 6.) Calculate the mean free path and the mean collision separation distance within a cell IF(DSMC%CalcQualityFactors) THEN - IF((Time.GE.(1-DSMC%TimeFracSamp)*TEnd).OR.WriteMacroVolumeValues) THEN - ! Calculation of the mean free path with VHS model and the current translational temperature in the cell - DSMC%MeanFreePath = CalcMeanFreePath(REAL(CollInf%Coll_SpecPartNum), REAL(SUM(CollInf%Coll_SpecPartNum)), NodeVolume, & + ! Calculation of Mean Collision Probability + IF(DSMC%CollProbMeanCount.GT.0) DSMC%CollProbMean = DSMC%CollProbSum / DSMC%CollProbMeanCount + ! Calculation of the mean free path with VHS model and the current translational temperature in the cell + DSMC%MeanFreePath = CalcMeanFreePath(REAL(CollInf%Coll_SpecPartNum), REAL(SUM(CollInf%Coll_SpecPartNum)), NodeVolume, & DSMC%InstantTransTemp(nSpecies+1)) - ! Determination of the maximum MCS/MFP for the cell - IF((DSMC%CollSepCount.GT.0).AND.(DSMC%MeanFreePath.GT.0.0)) DSMC%MCSoverMFP = & + IF((DSMC%CollSepCount.GT.0).AND.(DSMC%MeanFreePath.GT.0.0)) DSMC%MCSoverMFP = & MAX(DSMC%MCSoverMFP,(DSMC%CollSepDist/DSMC%CollSepCount)/DSMC%MeanFreePath) + ! Calculation of the maximum MCS/MFP of all cells for this processor and number of resolved Cells for this processor + IF(DSMC%MCSoverMFP .GE. DSMC%MaxMCSoverMFP) DSMC%MaxMCSoverMFP = DSMC%MCSoverMFP + ! Calculate number of resolved Cells for this processor + DSMC%ParticleCalcCollCounter = DSMC%ParticleCalcCollCounter + 1 ! Counts Particle Collision Calculation + IF( (DSMC%MCSoverMFP .LE. 1) .AND. (DSMC%CollProbMax .LE. 1) .AND. (DSMC%CollProbMean .LE. 1)) DSMC%ResolvedCellCounter = & + DSMC%ResolvedCellCounter + 1 + ! Calculation of ResolvedTimestep. Number of Cells with ResolvedTimestep + IF ((.NOT.DSMC%ReservoirSimu) .AND. (DSMC%CollProbMean .LE. 1)) THEN + ! In case of a reservoir simulation, MeanCollProb is the ouput in PartAnalyze + ! Otherwise its the ResolvedTimestep + DSMC%ResolvedTimestepCounter = DSMC%ResolvedTimestepCounter + 1 END IF END IF diff --git a/src/particles/dsmc/dsmc_vars.f90 b/src/particles/dsmc/dsmc_vars.f90 index 32aafc294..7e8207524 100644 --- a/src/particles/dsmc/dsmc_vars.f90 +++ b/src/particles/dsmc/dsmc_vars.f90 @@ -197,7 +197,8 @@ MODULE MOD_DSMC_Vars LOGICAL :: CalcSurfaceVal ! Flag for calculation of surfacevalues like heatflux or force at walls LOGICAL :: CalcSurfaceTime ! Flag for sampling in time-domain or iterations REAL :: CalcSurfaceSumTime ! Flag for sampling in time-domain or iterations - REAL :: CollProbMean ! Summation of collision probability + REAL :: CollProbSum ! Summation of collision probability + REAL :: CollProbMean ! Mean of collision probability REAL :: CollProbMax ! Maximal collision probability per cell REAL, ALLOCATABLE :: CalcRotProb(:,:) ! Summation of rotation relaxation probability (nSpecies + 1,3) ! 1: Mean Prob @@ -208,7 +209,12 @@ MODULE MOD_DSMC_Vars ! 2: Max Prob ! 3: Sample size REAL :: MeanFreePath + real :: CollProbMaxProcMax ! Maximum CollProbMax of every cell in Process + REAL :: MaxMCSoverMFP ! Maximum MCSoverMFP after each time step REAL :: MCSoverMFP ! Subcell local mean collision distance over mean free path + INTEGER :: ParticleCalcCollCounter ! Counts Calculation/Calls of Collison. Used for ResolvedCellPercentage + INTEGER :: ResolvedCellCounter ! Counts resolved Cells. Used for ResolvedCellPercentage + INTEGER :: ResolvedTimestepCounter ! Counts Cells with MeanCollProb below 1 INTEGER :: CollProbMeanCount ! counter of possible collision pairs INTEGER :: CollSepCount ! counter of actual collision pairs REAL :: CollSepDist ! Summation of mean collision separation distance diff --git a/src/particles/mcc/mcc.f90 b/src/particles/mcc/mcc.f90 index 47193d11c..46da69d32 100644 --- a/src/particles/mcc/mcc.f90 +++ b/src/particles/mcc/mcc.f90 @@ -57,8 +57,7 @@ SUBROUTINE MonteCarloCollision(iElem) USE MOD_Particle_Tracking_Vars ,ONLY: TrackingMethod USE MOD_Mesh_Vars ,ONLY: offSetElem USE MOD_Particle_Mesh_Vars ,ONLY: ElemVolume_Shared -USE MOD_Particle_Vars ,ONLY: WriteMacroVolumeValues -USE MOD_TimeDisc_Vars ,ONLY: dt, TEnd, time +USE MOD_TimeDisc_Vars ,ONLY: dt USE MOD_DSMC_Vars ,ONLY: newAmbiParts, iPartIndx_NodeNewAmbi ! ROUTINES USE MOD_DSMC_Analyze ,ONLY: CalcMeanFreePath @@ -536,6 +535,8 @@ SUBROUTINE MonteCarloCollision(iElem) ! Determine collision probabilities IF(DSMC%CalcQualityFactors) THEN DSMC%CollProbMax = MAX(CollProb, DSMC%CollProbMax) + ! Calculation of the maximum CollProbMax of all cells for this processor + IF(DSMC%CollProbMax .GE. DSMC%CollProbMaxProcMax) DSMC%CollProbMaxProcMax = DSMC%CollProbMax ! Remove the correction factor for the mean collision probability IF(SpecXSec(iSpec)%UseCollXSec) THEN IF(XSec_NullCollision) THEN @@ -544,7 +545,7 @@ SUBROUTINE MonteCarloCollision(iElem) CollProb = CollProb * BGGasFraction END IF END IF - DSMC%CollProbMean = DSMC%CollProbMean + CollProb + DSMC%CollProbSum = DSMC%CollProbSum + CollProb DSMC%CollProbMeanCount = DSMC%CollProbMeanCount + 1 END IF ! DSMC%CalcQualityFactors ! Reservoir simulation: determination of the reaction probabilities @@ -573,13 +574,25 @@ SUBROUTINE MonteCarloCollision(iElem) PDM%ParticleInside(bggPartIndex) = .FALSE. END IF IF(DSMC%CalcQualityFactors) THEN - IF((Time.GE.(1-DSMC%TimeFracSamp)*TEnd).OR.WriteMacroVolumeValues) THEN - ! Calculation of the mean free path - DSMC%MeanFreePath = CalcMeanFreePath(REAL(CollInf%Coll_SpecPartNum),SUM(CollInf%Coll_SpecPartNum), & + ! Calculation of Mean Collision Probability + IF(DSMC%CollProbMeanCount.GT.0) DSMC%CollProbMean = DSMC%CollProbSum / DSMC%CollProbMeanCount + ! Calculation of the mean free path + DSMC%MeanFreePath = CalcMeanFreePath(REAL(CollInf%Coll_SpecPartNum),SUM(CollInf%Coll_SpecPartNum), & ElemVolume_Shared(CNElemID), DSMC%InstantTransTemp(nSpecies+1)) - ! Determination of the MCS/MFP for the case without octree - IF((DSMC%CollSepCount.GT.0.0).AND.(DSMC%MeanFreePath.GT.0.0)) DSMC%MCSoverMFP = (DSMC%CollSepDist/DSMC%CollSepCount) & + ! Determination of the MCS/MFP for the case without octree + IF((DSMC%CollSepCount.GT.0.0).AND.(DSMC%MeanFreePath.GT.0.0)) DSMC%MCSoverMFP = (DSMC%CollSepDist/DSMC%CollSepCount) & / DSMC%MeanFreePath + ! Calculation of the maximum MCS/MFP of all cells for this processor + IF(DSMC%MCSoverMFP .GE. DSMC%MaxMCSoverMFP) DSMC%MaxMCSoverMFP = DSMC%MCSoverMFP + ! Calculate number of resolved Cells for this processor + DSMC%ParticleCalcCollCounter = DSMC%ParticleCalcCollCounter + 1 ! Counts Particle Collision Calculation + IF( (DSMC%MCSoverMFP .LE. 1) .AND. (DSMC%CollProbMax .LE. 1) .AND. (DSMC%CollProbMean .LE. 1)) DSMC%ResolvedCellCounter = & + DSMC%ResolvedCellCounter + 1 + ! Calculation of ResolvedTimestep. Number of Cells with ResolvedTimestep + IF ((.NOT.DSMC%ReservoirSimu) .AND. (DSMC%CollProbMean .LE. 1)) THEN + ! In case of a reservoir simulation, MeanCollProb is the ouput in PartAnalyze + ! Otherwise its the ResolvedTimestep + DSMC%ResolvedTimestepCounter = DSMC%ResolvedTimestepCounter + 1 END IF END IF