clean up whitespaces and comments

This commit is contained in:
Daniel Queteschiner
2019-09-19 12:28:50 +02:00
parent faba96f750
commit a854a89116
25 changed files with 242 additions and 251 deletions

View File

@ -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

View File

@ -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;
}
}

View File

@ -38,12 +38,12 @@ boundaryField
inlet
{
type zeroGradient;
type zeroGradient;
}
outlet
{
type zeroGradient;
type zeroGradient;
}
}

View File

@ -39,7 +39,7 @@ boundaryField
inlet
{
type fixedValue;
value uniform 0.5865;
value uniform 0.5865;
}
outlet

View File

@ -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

View File

@ -23,15 +23,15 @@ boundaryField
{
top
{
type zeroGradient;
type zeroGradient;
}
bottom
{
type zeroGradient;
type zeroGradient;
}
side-walls
{
type zeroGradient;
type zeroGradient;
}
inlet
{

View File

@ -33,7 +33,7 @@ boundaryField
{
type zeroGradient;
}
inlet
{
type zeroGradient;

View File

@ -39,7 +39,7 @@ boundaryField
inlet
{
type fixedValue;
value $internalField;
value $internalField;
}
outlet

View File

@ -20,7 +20,7 @@ combustionModel noCombustion<rhoThermoCombustion>; //PaSR<rhoChemistryCombusti
active false; //true;
noCombustionCoeffs
{
{
}

View File

@ -32,7 +32,7 @@ couplingInterval 50;
voidFractionModel divided;//centre;//
locateModel engine; //turboEngineM2M;//
locateModel engine; //turboEngineM2M;//
meshMotionModel noMeshMotion;
@ -42,11 +42,11 @@ IOModel basicIO;
probeModel off;
dataExchangeModel twoWayMPI;//twoWayM2M;//twoWayFiles;//oneWayVTK;//
dataExchangeModel twoWayMPI;
averagingModel dilute; //dense;////
averagingModel dilute; //dense;//
clockModel off;//standardClock;//off;
clockModel off;//standardClock;//
smoothingModel off;// localPSizeDiffSmoothing;// constDiffSmoothing; //
@ -59,13 +59,13 @@ forceModels
energyModels
(
heatTransferGunn
reactionHeat
heatTransferGunn
reactionHeat
);
thermCondModel SyamlalThermCond;
thermCondModel SyamlalThermCond;
chemistryModels
chemistryModels
(
species
diffusionCoefficients
@ -84,8 +84,8 @@ turbulenceModelType "turbulenceProperties";//"LESProperties";//
// sub-model properties
reactionHeatProps
{
reactionHeatName "reactionHeat";
verbose false;
reactionHeatName "reactionHeat";
verbose false;
}
heatTransferGunnProps
@ -118,19 +118,18 @@ diffusionCoefficientsProps
massTransferCoeffProps
{
verbose false;
interpolation false;
verbose false;
interpolation false;
}
reactantPerParticleProps
{
}
SyamlalThermCondProps
{
voidfractionFieldName "voidfraction";
rhoFieldName "rho";
voidfractionFieldName "voidfraction";
rhoFieldName "rho";
}
LaEuScalarTempProps
@ -149,7 +148,7 @@ localPSizeDiffSmoothingProps
lowerLimit 0.1;
upperLimit 1e10;
dSmoothingLength 1.5e-3;
Csmoothing 1.0;
Csmoothing 1.0;
}
constDiffSmoothingProps
@ -213,11 +212,8 @@ GidaspowDragProps
velFieldName "U";
granVelFieldName "Us";
voidfractionFieldName "voidfraction";
interpolation true; //interpolation is on
interpolation true;
phi 1;
//implForceDEM true;
//implForceDEMaccumulated true;
//explicitCorr true;
}
BeetstraDragProps
@ -228,8 +224,8 @@ BeetstraDragProps
voidfractionFieldName "voidfraction";
interpolation false;
useFilteredDragModel ;
useParcelSizeDependentFilteredDrag ;
rhoP 4630.;
useParcelSizeDependentFilteredDrag;
rhoP 4630.;
dPrim 0.00022;
rho 1.58;
nuf 1.126e-05;
@ -247,7 +243,6 @@ DEMbasedDragProps
DiFeliceDragProps
{
//verbose true;
velFieldName "U";
voidfractionFieldName "voidfraction";
granVelFieldName "Us";
@ -260,13 +255,7 @@ KochHillDragProps
velFieldName "U";
voidfractionFieldName "voidfraction";
interpolation false;
//forceSubModels
//(
// ImExCorr
//);
implForceDEM true;
//implForceDEMaccumulated true;
//explicitCorr true;
}
RongDragProps
@ -327,7 +316,7 @@ engineProps
turboEngineProps
{
treeSearch true;
treeSearch true;
}
turboEngineM2MProps

View File

@ -32,6 +32,7 @@ H2
Pr 0.76;
}
}
H2O
{
specie
@ -49,7 +50,7 @@ H2O
mu 1.7e-05;
Pr 0.99;
}
}
}
CO
{
@ -68,7 +69,7 @@ CO
mu 1.66e-05;
Pr 0.792;
}
}
}
CO2
{

View File

@ -1,8 +1,8 @@
species
(
CO
CO2
N2
CO
CO2
N2
);
reactions

View File

@ -27,13 +27,13 @@ define(vlabel, [[// ]Vertex $1 = VCOUNT define($1, VCOUNT)define([VCOUNT], incr(
define(D, 0.075) //75 mm column diameter
define(L, 0.15) //150 mm length
define(PI, 3.14159265)
define(R, calc(D/2))
define(CW, calc(D/4)) //Width of middle square section
define(CX, calc(R*cos((PI/180)*45)))
define(CZ, calc(R*sin((PI/180)*45)))
define(NPS, 4) //how many cells in the square section
define(NPD, 2) //how many cells from square section to perimeter
define(NPY, 15) // how many cells from top to bottom
@ -59,49 +59,49 @@ define(vlabel, [[// ]Vertex $1 = VCOUNT define($1, VCOUNT)define([VCOUNT], incr(
(-CX L CZ) vlabel(sevenoclockct)
(-CX L -CZ) vlabel(elevenoclockct)
( CX L -CZ) vlabel(oneoclockct)
);
);
blocks
(
//square block
hex (
sevenoclocksqb fiveoclocksqb oneoclocksqb elevenoclocksqb
sevenoclocksqt fiveoclocksqt oneoclocksqt elevenoclocksqt
)
sevenoclocksqb fiveoclocksqb oneoclocksqb elevenoclocksqb
sevenoclocksqt fiveoclocksqt oneoclocksqt elevenoclocksqt
)
(NPS NPS NPY)
simpleGrading (1 1 1)
//slice1
hex (
sevenoclockcb fiveoclockcb fiveoclocksqb sevenoclocksqb
sevenoclockct fiveoclockct fiveoclocksqt sevenoclocksqt
)
sevenoclockcb fiveoclockcb fiveoclocksqb sevenoclocksqb
sevenoclockct fiveoclockct fiveoclocksqt sevenoclocksqt
)
(NPS NPD NPY)
simpleGrading (1 1 1)
//slice2
hex (
sevenoclocksqb elevenoclocksqb elevenoclockcb sevenoclockcb
sevenoclocksqt elevenoclocksqt elevenoclockct sevenoclockct
)
(NPS NPD NPY)
simpleGrading (1 1 1)
sevenoclocksqb elevenoclocksqb elevenoclockcb sevenoclockcb
sevenoclocksqt elevenoclocksqt elevenoclockct sevenoclockct
)
(NPS NPD NPY)
simpleGrading (1 1 1)
//slice3
hex (
elevenoclocksqb oneoclocksqb oneoclockcb elevenoclockcb
elevenoclocksqt oneoclocksqt oneoclockct elevenoclockct
//slice3
hex (
elevenoclocksqb oneoclocksqb oneoclockcb elevenoclockcb
elevenoclocksqt oneoclocksqt oneoclockct elevenoclockct
)
(NPS NPD NPY)
simpleGrading (1 1 1)
(NPS NPD NPY)
simpleGrading (1 1 1)
//slice4
hex (
oneoclocksqb fiveoclocksqb fiveoclockcb oneoclockcb
oneoclocksqt fiveoclocksqt fiveoclockct oneoclockct
)
(NPS NPD NPY)
simpleGrading (1 1 1)
//slice4
hex (
oneoclocksqb fiveoclocksqb fiveoclockcb oneoclockcb
oneoclocksqt fiveoclocksqt fiveoclockct oneoclockct
)
(NPS NPD NPY)
simpleGrading (1 1 1)
);

View File

@ -17,12 +17,12 @@ FoamFile
thermoType
{
type heRhoThermo; //hePsiThermo; //
mixture reactingMixture; //species and reactions are listed in chemistry file
transport const; //sutherland; //calcualtes viscosity as a function of temperature from Stuherland coefficient As and Ts
thermo hConst; //janaf;
equationOfState perfectGas;
energy sensibleInternalEnergy; //sensibleEnthalpy; //uses enthaly in the solution
type heRhoThermo; //hePsiThermo; //
mixture reactingMixture; //species and reactions are listed in chemistry file
transport const; //sutherland; //calcualtes viscosity as a function of temperature from Stuherland coefficient As and Ts
thermo hConst; //janaf;
equationOfState perfectGas;
energy sensibleInternalEnergy; //sensibleEnthalpy;
specie specie;
}
@ -32,6 +32,6 @@ foamChemistryThermoFile "$casePath/CFD/constant/foam.dat";
foamChemistryFile "$casePath/CFD/constant/foam.inp";
inertSpecie N2;
inertSpecie N2;
// ************************************************************************* //

View File

@ -17,18 +17,18 @@ FoamFile
transportModel Newtonian;
nu nu [ 0 2 -1 0 0 0 0 ] 1.526e-05; // dnyamic viscosity of CO : 1.74*10^-5 [kg/ms] -- density: 1.14 kg/m3
// dynamic viscosity of O2 = 2,04-10^-5[kg/ms];
// density of O2 = 1.4290 [kg/m^3]
// kinematic viscosity of air (o2+n2) = 1.48e-05;
nu nu [ 0 2 -1 0 0 0 0 ] 1.526e-05; // dnyamic viscosity of CO : 1.74*10^-5 [kg/ms] -- density: 1.14 kg/m3
// dynamic viscosity of O2 = 2,04-10^-5[kg/ms];
// density of O2 = 1.4290 [kg/m^3]
// kinematic viscosity of air (o2+n2) = 1.48e-05;
kf kf [ 1 1 -3 -1 0 0 0 ] 0.0507; // comes from energy model
kf kf [ 1 1 -3 -1 0 0 0 ] 0.0507; // comes from energy model
Cp Cp [ 0 2 -2 -1 0 0 0 ] 1118.15; // comes from energy model
Cp Cp [ 0 2 -2 -1 0 0 0 ] 1118.15; // comes from energy model
// ******* Non-Newtonian transport properties ************************ //
/*CrossPowerLawCoeffs
/*CrossPowerLawCoeffs
{
nu0 nu0 [ 0 2 -1 0 0 0 0 ] 1e-06;
nuInf nuInf [ 0 2 -1 0 0 0 0 ] 1e-06;

View File

@ -29,7 +29,7 @@ deltaT 1;
writeControl timeStep;
writeInterval 50;
writeInterval 50;
purgeWrite 10;
@ -53,62 +53,65 @@ maxDeltaT 0.1;
// ************************************************************************* //
libs (
"libfieldFunctionObjects.so"
);
libs
(
"libfieldFunctionObjects.so"
);
functions
{
moleFrac
{
type rhoReactionThermoMoleFractions;
}
type rhoReactionThermoMoleFractions;
}
probes1
{
type probes;
type probes;
functionObjectLibs ("libsampling.so");
#include "probesDict";
#include "probesDict";
}
fieldMinMax_T
{
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;
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
);
}
}
}
// ************************************************************************* //

View File

@ -17,7 +17,6 @@ FoamFile
numberOfSubdomains 2;
//method scotch;
method simple;
simpleCoeffs

View File

@ -25,6 +25,6 @@ limitedTemperature
Tmin 1200;
Tmax 2500;
}
}
}

View File

@ -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

View File

@ -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;
}
}

View File

@ -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)
);
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

View File

@ -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

View File

@ -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

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@ -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

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@ -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