diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/Allrun.sh b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/Allrun.sh index 5c5cfbbc..0c4e9bba 100755 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/Allrun.sh +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/Allrun.sh @@ -1,9 +1,8 @@ #!/bin/bash #===================================================================# -# allrun script for testcase as part of test routine -# run settlingTest -# Christoph Goniva - Sept. 2010 +# allrun script for testcase +# M. Efe Kinaci - Sep 2018 #===================================================================# #- source CFDEM env vars @@ -33,7 +32,7 @@ else blockMesh fi -if [ -f "$casePath/DEM/post/restart/liggghts.restart" ]; then +if [ -f "$casePath/DEM/post/restart/liggghts.restart" ]; then echo "LIGGGHTS init was run before - using existing restart file" else #- run DEM in new terminal diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/CO b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/CO index c400c817..cbd11c21 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/CO +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/CO @@ -17,7 +17,7 @@ FoamFile dimensions [0 0 0 0 0 0 0]; -internalField uniform 0.351; +internalField uniform 0.351; boundaryField { @@ -38,13 +38,13 @@ boundaryField inlet { - type fixedValue; - value uniform 0.351; + type fixedValue; + value uniform 0.351; } outlet { - type zeroGradient; + type zeroGradient; } } diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/CO2 b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/CO2 index a4dc6d19..3a922f64 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/CO2 +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/CO2 @@ -38,12 +38,12 @@ boundaryField inlet { - type zeroGradient; + type zeroGradient; } outlet { - type zeroGradient; + type zeroGradient; } } diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/N2 b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/N2 index ba7b0bd9..c1466114 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/N2 +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/N2 @@ -39,7 +39,7 @@ boundaryField inlet { type fixedValue; - value uniform 0.5865; + value uniform 0.5865; } outlet diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/T b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/T index 02b5cb3b..cbc85280 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/T +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/T @@ -17,7 +17,7 @@ FoamFile dimensions [0 0 0 1 0 0 0]; -internalField uniform 1223.15; // 950 + 273.15 +internalField uniform 1223.15; // 950 + 273.15 boundaryField { @@ -39,7 +39,7 @@ boundaryField inlet { type fixedValue; - value uniform 1223.15; + value uniform 1223.15; } outlet diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/U b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/U index 047777bd..f50a655f 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/U +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/U @@ -23,15 +23,15 @@ boundaryField { top { - type zeroGradient; + type zeroGradient; } bottom { - type zeroGradient; + type zeroGradient; } side-walls { - type zeroGradient; + type zeroGradient; } inlet { diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/Us b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/Us index a769f873..4e80604a 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/Us +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/Us @@ -33,7 +33,7 @@ boundaryField { type zeroGradient; } - + inlet { type zeroGradient; diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/voidfraction b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/voidfraction index 3126fb49..6f3a5b0b 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/voidfraction +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/0/voidfraction @@ -39,7 +39,7 @@ boundaryField inlet { type fixedValue; - value $internalField; + value $internalField; } outlet diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/constant/combustionProperties b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/constant/combustionProperties index 487421c2..c5b934a4 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/constant/combustionProperties +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/constant/combustionProperties @@ -20,7 +20,7 @@ combustionModel noCombustion; //PaSR 0 primitives - mode magnitude; // magnitude | component - } - - fieldMinMax_Cpv - { - type fieldMinMax; - libs ("libfieldFunctionObjects.so"); - fields (Cpv); - // Report the location of the field extrema - location yes; - // Type of extrema for rank > 0 primitives - mode magnitude; // magnitude | component - } - - fieldMinMax_partTemp - { - type fieldMinMax; - libs ("libfieldFunctionObjects.so"); - fields (partTemp); - location yes; - mode magnitude; + type fieldMinMax; + libs ("libfieldFunctionObjects.so"); + fields (T); + // Report the location of the field extrema + location yes; + // Type of extrema for rank > 0 primitives + mode magnitude; // magnitude | component } + fieldMinMax_Cpv + { + type fieldMinMax; + libs ("libfieldFunctionObjects.so"); + fields (Cpv); + // Report the location of the field extrema + location yes; + // Type of extrema for rank > 0 primitives + mode magnitude; // magnitude | component + } + + fieldMinMax_partTemp + { + type fieldMinMax; + libs ("libfieldFunctionObjects.so"); + fields (partTemp); + location yes; + mode magnitude; + } + globalMassFrac - { + { type volRegion; libs ("libfieldFunctionObjects.so"); - writeControl timeStep;//outputTime; - writeInterval 1; + writeControl timeStep;//outputTime; + writeInterval 1; log true; writeFields false; regionType all; @@ -120,14 +123,14 @@ functions CO2 CO N2 - ); - } + ); + } globalMass - { + { type volRegion; libs ("libfieldFunctionObjects.so"); - writeControl timeStep;//outputTime; + writeControl timeStep;//outputTime; writeInterval 1; log true; writeFields false; @@ -140,6 +143,6 @@ functions rho ); } -} +} // ************************************************************************* // diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/decomposeParDict b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/decomposeParDict index c5dcd7c4..62a9d302 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/decomposeParDict +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/decomposeParDict @@ -17,7 +17,6 @@ FoamFile numberOfSubdomains 2; -//method scotch; method simple; simpleCoeffs diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/fvOptions b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/fvOptions index 9536c869..fd3e0929 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/fvOptions +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/fvOptions @@ -25,6 +25,6 @@ limitedTemperature Tmin 1200; Tmax 2500; } -} +} diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/fvSchemes b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/fvSchemes index a819f794..fed2bdf5 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/fvSchemes +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/fvSchemes @@ -25,36 +25,36 @@ gradSchemes default Gauss linear; grad(p) cellMDLimited leastSquares 0.5; grad(U) cellMDLimited leastSquares 0.5; //cellLimited Gauss linear 1; // - grad(h) cellMDLimited leastSquares 0.5; - grad(e) cellMDLimited leastSquares 0.5; + grad(h) cellMDLimited leastSquares 0.5; + grad(e) cellMDLimited leastSquares 0.5; } divSchemes { default Gauss linear; - div(phi,U) Gauss limitedLinear 1; //Gauss linear; //Gauss limitedLinear 1; // //Gauss limitedLinearV 1; // - div(phid,p) Gauss limitedLinear 1; //Gauss upwind; //Gauss limitedLinearV 1; - div(phi,K) Gauss limitedLinear 1; - div(phi,h) Gauss limitedLinear 1; //Gauss upwind; - div(phi,k) Gauss limitedLinear 1; //Gauss upwind; - div(phi,epsilon) Gauss limitedLinear 1; //Gauss upwind; + div(phi,U) Gauss limitedLinear 1; //Gauss linear; //Gauss limitedLinearV 1; + div(phid,p) Gauss limitedLinear 1; //Gauss upwind; //Gauss limitedLinearV 1; + div(phi,K) Gauss limitedLinear 1; + div(phi,h) Gauss limitedLinear 1; //Gauss upwind; + div(phi,k) Gauss limitedLinear 1; //Gauss upwind; + div(phi,epsilon) Gauss limitedLinear 1; //Gauss upwind; div(U) Gauss limitedLinear 1; - div(phi,Yi_h) Gauss multivariateSelection - { - CO limitedLinear01 1; - H2 limitedLinear01 1; - N2 limitedLinear01 1; - H2O limitedLinear01 1; + div(phi,Yi_h) Gauss multivariateSelection + { + CO limitedLinear01 1; + H2 limitedLinear01 1; + N2 limitedLinear01 1; + H2O limitedLinear01 1; CO2 limitedLinear01 1; - h limitedLinear 1; + h limitedLinear 1; e limitedLinear 1; - } + } // div((muEff*dev2(T(grad(U))))) Gauss linear; div((viscousTerm*dev2(grad(U).T()))) Gauss linear; div((thermo:mu*dev(grad(U).T()))) Gauss linear; div((nuEff*dev2(T(grad(U))))) Gauss linear; - div(phi,T) Gauss limitedLinear 1; + div(phi,T) Gauss limitedLinear 1; } laplacianSchemes diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/fvSolution b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/fvSolution index 9976d4cd..2b3f9225 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/fvSolution +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/fvSolution @@ -22,7 +22,7 @@ solvers preconditioner DIC; tolerance 1e-6; relTol 0.01; - /*solver GAMG; + /*solver GAMG; tolerance 1e-06; relTol 0.01; smoother GaussSeidel; @@ -48,20 +48,20 @@ solvers preconditioner DIC; tolerance 1e-6; relTol 0.01; - /*solver smoothSolver; - smoother symGaussSeidel; - tolerance 1e-6; - relTol 0.1; - nSweeps 3;*/ + /*solver smoothSolver; + smoother symGaussSeidel; + tolerance 1e-6; + relTol 0.1; + nSweeps 3;*/ } - + "(rho|G)Final" { - $rho; + $rho; tolerance 1e-06; relTol 0; } - + "(U|h|e|R|k|epsilon)" { solver smoothSolver; @@ -76,14 +76,14 @@ solvers tolerance 1e-05; relTol 0; } - + "(Yi|CO|CO2|H2|H2O|N2)" { solver smoothSolver; smoother symGaussSeidel; tolerance 1e-06; relTol 0.01; - maxIter 100; + maxIter 100; } "(Yi|CO|CO2|H2|H2O|N2)Final" @@ -91,9 +91,9 @@ solvers $Yi; tolerance 1e-06; relTol 0; - maxIter 100; + maxIter 100; } - + T { solver PBiCG; @@ -107,24 +107,24 @@ PIMPLE { momentumPredictor yes; nOuterCorrectors 5; - nCorrectors 2; + nCorrectors 2; nNonOrthogonalCorrectors 0; - rhoMin rhoMin [ 1 -3 0 0 0 ] 0.4; - rhoMax rhoMax [ 1 -3 0 0 0 ] 2.0; + rhoMin rhoMin [ 1 -3 0 0 0 ] 0.4; + rhoMax rhoMax [ 1 -3 0 0 0 ] 2.0; } relaxationFactors { fields { - T 0.5; - "(Yi|CO|CO2|H2|H2O|N2)" 0.6; - p 0.6; + T 0.5; + "(Yi|CO|CO2|H2|H2O|N2)" 0.6; + p 0.6; } equations { ".*" 0.8; - "(h|e).*" 0.5; + "(h|e).*" 0.5; } } diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/probesDict b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/probesDict index e206213e..a916d4ea 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/probesDict +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/probesDict @@ -1,16 +1,16 @@ /*--------------------------------*- C++ -*----------------------------------*\ | ========= | | -| \ / F ield | OpenFOAM: The Open Source CFD Toolbox | -| \ / O peration | Version: 2.1.x | -| \ / A nd | Web: www.OpenFOAM.org | -| \/ M anipulation | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.1.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | \*---------------------------------------------------------------------------*/ FoamFile { - version 2.0; - format ascii; - class dictionary; - object probesDict; + version 2.0; + format ascii; + class dictionary; + object probesDict; } // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // @@ -18,18 +18,18 @@ FoamFile fields ( - rho - p - T - Cpv - N2 - CO2 - CO - ModSpeciesMassField_N2 - ModSpeciesMassField_CO2 - ModSpeciesMassField_CO - X_CO - X_CO2 + rho + p + T + Cpv + N2 + CO2 + CO + ModSpeciesMassField_N2 + ModSpeciesMassField_CO2 + ModSpeciesMassField_CO + X_CO + X_CO2 ); writeControl timeStep; @@ -39,9 +39,9 @@ writeInterval 50; // Locations to be probed. probeLocations ( - (7.0 2.5 2.5) - (8.0 2.5 2.5) - (1.0 2.5 2.5) + (7.0 2.5 2.5) + (8.0 2.5 2.5) + (1.0 2.5 2.5) ); // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/DEM/in.liggghts_init b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/DEM/in.liggghts_init index 30fee690..c56b3306 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/DEM/in.liggghts_init +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/DEM/in.liggghts_init @@ -24,7 +24,7 @@ fix m3 all property/global coefficientRestitution peratomtypepair 1 0.3 fix m4 all property/global coefficientFriction peratomtypepair 1 0.5 # pair style -pair_style gran model hertz tangential history # Hertzian without cohesion +pair_style gran model hertz tangential history pair_coeff * * # timestep, gravity @@ -45,14 +45,14 @@ set atom 1 diameter 0.01106028 density 4300 vx 0 vy 0 vz 0 # screen output compute rke all erotate/sphere -thermo_style custom step atoms ke c_rke vol +thermo_style custom step atoms ke c_rke vol thermo 1000 thermo_modify lost ignore norm no compute_modify thermo_temp dynamic yes # insert the first particles so that dump is not empty run 1 -dump dmp all custom 100 post/dump.liggghts_init id type x y z vx vy vz fx fy fz radius mass +dump dmp all custom 100 ../DEM/post/dump.liggghts_init id type x y z vx vy vz fx fy fz radius mass -run 10 upto -write_restart post/restart/liggghts.restart +run 10 upto +write_restart ../DEM/post/restart/liggghts.restart diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/DEM/in.liggghts_run b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/DEM/in.liggghts_run index f638202b..d8b43f82 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/DEM/in.liggghts_run +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/DEM/in.liggghts_run @@ -1,4 +1,4 @@ -# Pour granular particles into chute container, then induce flow +# chemistry test case log ../DEM/log.liggghts thermo_log ../DEM/post/thermo.txt @@ -26,7 +26,7 @@ fix m3 all property/global coefficientRestitution peratomtypepair 1 0.3 fix m4 all property/global coefficientFriction peratomtypepair 1 0.5 # pair style -pair_style gran model hertz tangential history # Hertzian without cohesion +pair_style gran model hertz tangential history pair_coeff * * # timestep, gravity @@ -42,8 +42,8 @@ fix zwalls1 all wall/gran model hertz tangential history primitive type 1 zp fix zwalls2 all wall/gran model hertz tangential history primitive type 1 zplane 0.5 # Thermal properties -fix ftco all property/global thermalConductivity peratomtype 1.4 -fix ftca all property/global thermalCapacity peratomtype 3000 +fix ftco all property/global thermalConductivity peratomtype 1.4 +fix ftca all property/global thermalCapacity peratomtype 3000 ############################################### @@ -52,7 +52,7 @@ fix cfd all couple/cfd couple_every 50 mpi fix cfd2 all couple/cfd/force # this one invokes heat transfer calculation, transfers per-particle temperature and adds convective heat flux to particles -fix tconv all couple/cfd/convection T0 1221 +fix tconv all couple/cfd/convection T0 1221 # this should invoke chemistry fix cfd3 all couple/cfd/chemistry n_species 3 species_names CO CO2 N2 n_diff 1 diffusant_names CO @@ -65,29 +65,30 @@ fix k0_CO all property/atom k0_cfd5 vector yes no no 17 25 2700 fix Ea_CO all property/atom Ea_cfd5 vector yes no no 69488 73674 113859 # particle porosity/tortuosity/pore diameter -fix porosity all property/atom porosity_ vector yes no no 0.65 0.31 0.16 0.15 -fix tortuosity all property/global tortuosity_ scalar 3 -fix pore_diameter all property/global pore_diameter_ scalar 5.5e-7 +fix porosity all property/atom porosity_ vector yes no no 0.65 0.31 0.16 0.15 +fix tortuosity all property/global tortuosity_ scalar 3 +fix pore_diameter all property/global pore_diameter_ scalar 5.5e-7 # define layer properties fix LayerRelRadii all property/atom relRadii vector yes no no 1.0 0.998 0.995 0.98 ### define fix for mass layer - initial testing -fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0. -fix LayerDennsities all property/global density_all vector 7870. 5740. 5170. 5240. +fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0. +fix LayerDennsities all property/global density_all vector 7870. 5740. 5170. 5240. ## define fix for rho_eff and fracRed - initialize as zero -fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0. -fix rhoeff all property/atom rhoeff vector yes no no 0. 0. 0. 0. +fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0. +fix rhoeff all property/atom rhoeff vector yes no no 0. 0. 0. 0. ############### # Write data into files for post-processing -variable WI equal 10 -variable time equal time -variable m1 equal mass[1] -variable rp equal radius[1] -variable rho1 equal mass[1]/((4/3)*PI*radius[1]*radius[1]*radius[1]) +variable WI equal 10 +variable time equal time +variable m1 equal mass[1] +variable rp equal radius[1] +variable rho1 equal mass[1]/((4/3)*PI*radius[1]*radius[1]*radius[1]) + fix printmass all print ${WI} "${time} ${m1} ${rho1} ${rp}" file mass_rho_rad.txt title "#time mass rho rad_par" # compute kinetic energy of particles to see if they are moving changing @@ -95,16 +96,16 @@ compute KinEn all ke variable ke_tot equal c_KinEn # print total kinetic energy -fix printCompute all print ${WI} "${time} ${ke_tot}" file printKE.txt title "#time ke_tot" +fix printCompute all print ${WI} "${time} ${ke_tot}" file printKE.txt title "#time ke_tot" compute Ea_CO all reduce sum f_Ea_CO[1] f_Ea_CO[2] f_Ea_CO[3] -fix Ea all ave/time 1 1 1 c_Ea_CO[1] c_Ea_CO[2] c_Ea_CO[3] -variable Ea1 equal f_Ea[1] -variable Ea2 equal f_Ea[2] -variable Ea3 equal f_Ea[3] +fix Ea all ave/time 1 1 1 c_Ea_CO[1] c_Ea_CO[2] c_Ea_CO[3] +variable Ea1 equal f_Ea[1] +variable Ea2 equal f_Ea[2] +variable Ea3 equal f_Ea[3] compute k0CO all reduce sum f_k0_CO[1] f_k0_CO[2] f_k0_CO[3] -fix k0 all ave/time 1 1 1 c_k0CO[1] c_k0CO[2] c_k0CO[3] +fix k0 all ave/time 1 1 1 c_k0CO[1] c_k0CO[2] c_k0CO[3] variable k01 equal f_k0[1] variable k02 equal f_k0[2] variable k03 equal f_k0[3] @@ -116,28 +117,28 @@ fix printk0Ea all print ${WI} "${time} ${Ea1} ${Ea2} ${Ea3} ${k01} ${k02} ${k03} # Diffusion Coefficient for CO and H2 compute COdiff all reduce sum f_CO_diffCoeff -fix diffField_CO all ave/time 1 1 1 c_COdiff +fix diffField_CO all ave/time 1 1 1 c_COdiff variable CO_diffCo equal f_diffField_CO -fix printDCoeff all print ${WI} "${time} ${CO_diffCo}" file DiffCoeff.dat title "#time CO_diffCoeff" +fix printDCoeff all print ${WI} "${time} ${CO_diffCo}" file DiffCoeff.dat title "#time CO_diffCoeff" ############### # Specific Resistance terms depending on reacting gases compute ACOd1 all reduce sum f_Aterm_cfd5[1] f_Aterm_cfd5[2] f_Aterm_cfd5[3] -fix ACOd1 all ave/time 1 1 1 c_ACOd1[1] c_ACOd1[2] c_ACOd1[3] +fix ACOd1 all ave/time 1 1 1 c_ACOd1[1] c_ACOd1[2] c_ACOd1[3] variable a_CO_1 equal f_ACOd1[1] variable a_CO_2 equal f_ACOd1[2] variable a_CO_3 equal f_ACOd1[3] compute BCOd1 all reduce sum f_Bterm_cfd5[1] f_Bterm_cfd5[2] f_Bterm_cfd5[3] -fix BCOd1 all ave/time 10 1 10 c_BCOd1[1] c_BCOd1[2] c_BCOd1[3] +fix BCOd1 all ave/time 10 1 10 c_BCOd1[1] c_BCOd1[2] c_BCOd1[3] variable b_CO_1 equal f_BCOd1[1] variable b_CO_2 equal f_BCOd1[2] variable b_CO_3 equal f_BCOd1[3] compute MCOd1 all reduce sum f_Massterm_cfd5 -fix MTCOd1 all ave/time 10 1 10 c_MCOd1 +fix MTCOd1 all ave/time 10 1 10 c_MCOd1 variable mt_CO equal f_MTCOd1 fix printAterm all print ${WI} "${time} ${a_CO_1} ${a_CO_2} ${a_CO_3}" file Aterm.dat title "#time a_CO_1 aCO_2 a_CO_3" @@ -151,15 +152,15 @@ fix printMassTerm all print ${WI} "${time} ${mt_CO}" file MassTerm.dat title "#t ############### # print out rate change of mass for gaseous reactant compute dmdot all reduce sum f_dmA_cfd5[1] f_dmA_cfd5[2] f_dmA_cfd5[3] -fix dmA_val all ave/time 1 1 1 c_dmdot[1] c_dmdot[2] c_dmdot[3] +fix dmA_val all ave/time 1 1 1 c_dmdot[1] c_dmdot[2] c_dmdot[3] variable dmdot_1 equal f_dmA_val[1] variable dmdot_2 equal f_dmA_val[2] variable dmdot_3 equal f_dmA_val[3] fix printdmdot all print ${WI} "${time} ${dmdot_1} ${dmdot_2} ${dmdot_3}" file dmdot.dat title "#time dmdot_1 dmdot_2 dmdot_3" -compute fr_1 all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3] -fix fr_d1 all ave/time 1 1 1 c_fr_1[1] c_fr_1[2] c_fr_1[3] +compute fr_1 all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3] +fix fr_d1 all ave/time 1 1 1 c_fr_1[1] c_fr_1[2] c_fr_1[3] variable fr_d1_1 equal f_fr_d1[1] variable fr_d1_2 equal f_fr_d1[2] variable fr_d1_3 equal f_fr_d1[3] @@ -171,20 +172,20 @@ fix printfr1 all print ${WI} "${time} ${fr_d1_1} ${fr_d1_2} ${fr_d1_3} ${frOV_d1 ############################################### ## Check Layer Radii and Write them to files ### -compute layerRad1 all reduce sum f_LayerRelRadii[1] -fix redRad1 all ave/time 1 1 1 c_layerRad1 +compute layerRad1 all reduce sum f_LayerRelRadii[1] +fix redRad1 all ave/time 1 1 1 c_layerRad1 variable rr1 equal f_redRad1 compute layerRad2 all reduce sum f_LayerRelRadii[2] -fix redRad2 all ave/time 1 1 1 c_layerRad2 +fix redRad2 all ave/time 1 1 1 c_layerRad2 variable rr2 equal f_redRad2 compute layerRad3 all reduce sum f_LayerRelRadii[3] -fix redRad3 all ave/time 1 1 1 c_layerRad3 +fix redRad3 all ave/time 1 1 1 c_layerRad3 variable rr3 equal f_redRad3 compute layerRad4 all reduce sum f_LayerRelRadii[4] -fix redRad4 all ave/time 1 1 1 c_layerRad4 +fix redRad4 all ave/time 1 1 1 c_layerRad4 variable rr4 equal f_redRad4 fix printRelRadii all print ${WI} "${time} ${rr1} ${rr2} ${rr3} ${rr4}" file relRadii.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4" @@ -197,5 +198,6 @@ thermo 10 thermo_modify lost ignore norm no compute_modify thermo_temp dynamic yes -dump dmp all custom 100 ../DEM/post/dump*.liggghts_run id type x y z vx vy vz fx fy fz radius mass f_fracRed[1] f_fracRed[2] f_fracRed[3] -run 1 +dump dmp all custom 100 ../DEM/post/dump*.liggghts_run id type x y z vx vy vz fx fy fz radius mass f_fracRed[1] f_fracRed[2] f_fracRed[3] + +run 1 diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/parCFDDEMrun.sh b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/parCFDDEMrun.sh index 478c59cd..efacb771 100755 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/parCFDDEMrun.sh +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/parCFDDEMrun.sh @@ -1,9 +1,8 @@ #!/bin/bash #===================================================================# -# allrun script for testcase as part of test routine -# run settlingTest CFD part -# Christoph Goniva - Feb. 2011 +# allrun script for testcase +# M. Efe Kinaci - Sep 2018 #===================================================================# #- source CFDEM env vars diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/parDEMrun.sh b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/parDEMrun.sh index 3b9653f8..c580f12e 100755 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/parDEMrun.sh +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/parDEMrun.sh @@ -1,9 +1,8 @@ #!/bin/bash #===================================================================# -# DEMrun script for ErgunTestMPI testcase -# init ErgunTestMPI -# Christoph Goniva - July 2014 +# DEMrun script for testcase +# M. Efe Kinaci - Sep 2018 #===================================================================# #- source CFDEM env vars