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clean up LIGGGHTS scripts

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danielque
2017-08-31 10:05:19 +02:00
parent 006d9c7cd2
commit c7ee75839b
18 changed files with 237 additions and 241 deletions
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77
tutorials/cfdemPostproc/fillCylinder/DEM/in.liggghts_init
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@ -1,65 +1,64 @@
# Pour granular particles into chute container, then induce flow # Fill granular particles into a cylinder
echo both echo both
atom_style granular atom_style granular
atom_modify map array atom_modify map array
communicate single vel yes communicate single vel yes
boundary m m m boundary m m m
newton off newton off
units si units si
region reg block -0.015 0.015 -0.015 0.015 -0.001 0.0554 units box region reg block -0.015 0.015 -0.015 0.015 -0.001 0.0554 units box
create_box 1 reg create_box 1 reg
neighbor 0.001 bin neighbor 0.001 bin
neigh_modify delay 0 neigh_modify delay 0
#Material properties required for new pair styles #material properties required for granular pair styles
fix m1 all property/global youngsModulus peratomtype 5.e6 fix m1 all property/global youngsModulus peratomtype 5.e6
fix m2 all property/global poissonsRatio peratomtype 0.45 fix m2 all property/global poissonsRatio peratomtype 0.45
fix m3 all property/global coefficientRestitution peratomtypepair 1 0.3 fix m3 all property/global coefficientRestitution peratomtypepair 1 0.3
fix m4 all property/global coefficientFriction peratomtypepair 1 0.5 fix m4 all property/global coefficientFriction peratomtypepair 1 0.5
#pair style #pair style
pair_style gran model hertz tangential history pair_style gran model hertz tangential history
pair_coeff * * pair_coeff * *
#timestep, gravity #timestep, gravity
timestep 0.00001 timestep 0.00001
fix gravi all gravity 9.81 vector 0.0 0.0 -1.0 fix gravi all gravity 9.81 vector 0.0 0.0 -1.0
#walls #walls
fix zwalls1 all wall/gran model hertz tangential history primitive type 1 zplane 0.0 fix zwalls1 all wall/gran model hertz tangential history primitive type 1 zplane 0.0
fix zwalls2 all wall/gran model hertz tangential history primitive type 1 zplane 0.0553 fix zwalls2 all wall/gran model hertz tangential history primitive type 1 zplane 0.0553
fix cylwalls all wall/gran model hertz tangential history primitive type 1 zcylinder 0.0138 0. 0. fix cylwalls all wall/gran model hertz tangential history primitive type 1 zcylinder 0.0138 0. 0.
#cfd coupling #cfd coupling
#fix cfd all couple/cfd #fix cfd all couple/cfd
#particle insertion #particle insertion
region bc cylinder z 0.0 0.0 0.012 0.02 0.03 units box region bc cylinder z 0.0 0.0 0.012 0.02 0.03 units box
fix pts1 all particletemplate/sphere 1 atom_type 1 density constant 200 radius constant 0.001 fix pts1 all particletemplate/sphere 1 atom_type 1 density constant 200 radius constant 0.001
fix pdd1 all particledistribution/discrete 1. 1 pts1 1.0 fix pdd1 all particledistribution/discrete 1. 1 pts1 1.0
fix ins all insert/pack seed 100001 distributiontemplate pdd1 vel constant 0. 0. -1. insert_every once overlapcheck yes all_in yes particles_in_region 1000 region bc fix ins all insert/pack seed 100001 distributiontemplate pdd1 vel constant 0. 0. -1. insert_every once overlapcheck yes all_in yes particles_in_region 1000 region bc
#apply nve integration to all particles that are inserted as single particles #apply nve integration to all particles that are inserted as single particles
fix integr all nve/sphere fix integr all nve/sphere
#screen output #screen output
compute 1 all erotate/sphere compute rke all erotate/sphere
thermo_style custom step atoms ke c_1 vol thermo_style custom step atoms ke c_rke vol
thermo 1000 thermo 1000
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic yes
#insert the first particles so that dump is not empty #insert the first particles so that dump is not empty
run 1 run 1
dump dmp all custom 1000 post/dump.liggghts_init id type type x y z ix iy iz vx vy vz fx fy fz omegax omegay omegaz radius dump dmp all custom 1000 post/dump.liggghts_init id type x y z vx vy vz fx fy fz omegax omegay omegaz radius
run 3000 upto run 3000 upto
#write_restart liggghts.restart

9
tutorials/cfdemSolverIB/twoSpheresGlowinskiMPI/DEM/in.liggghts_run
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@ -19,8 +19,7 @@ neighbor 0.3 bin
neigh_modify delay 0 binsize 0.01 neigh_modify delay 0 binsize 0.01
# Material properties required for new pair styles # Material properties required for granular pair styles
fix m1 all property/global youngsModulus peratomtype 5.e7 fix m1 all property/global youngsModulus peratomtype 5.e7
fix m2 all property/global poissonsRatio peratomtype 0.45 fix m2 all property/global poissonsRatio peratomtype 0.45
fix m3 all property/global coefficientRestitution peratomtypepair 1 0.9 fix m3 all property/global coefficientRestitution peratomtypepair 1 0.9
@ -49,8 +48,8 @@ fix cfd2 all couple/cfd/force
# create single partciles # create single partciles
create_atoms 1 single .5 .5 3.5 units box create_atoms 1 single 0.5 0.5 3.5 units box
create_atoms 1 single .5 .5 3.16 units box create_atoms 1 single 0.5 0.5 3.16 units box
set atom 1 diameter 0.167 density 1.5 vx 0 vy 0 vz 0 set atom 1 diameter 0.167 density 1.5 vx 0 vy 0 vz 0
set atom 2 diameter 0.167 density 1.5 vx 0 vy 0 vz 0 set atom 2 diameter 0.167 density 1.5 vx 0 vy 0 vz 0
@ -85,7 +84,7 @@ thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic yes
# insert the first particles so that dump is not empty # insert the first particles so that dump is not empty
dump dmp all custom 100 ../DEM/post/dump.liggghts_run id type x y z ix iy iz vx vy vz fx fy fz omegax omegay omegaz radius dump dmp all custom 100 ../DEM/post/dump.liggghts_run id type x y z vx vy vz fx fy fz omegax omegay omegaz radius
#force : f_couple_cfd[0] f_couple_cfd[1] f_couple_cfd[2] #force : f_couple_cfd[0] f_couple_cfd[1] f_couple_cfd[2]
#node : f_couple_cfd[6] #node : f_couple_cfd[6]

74
tutorials/cfdemSolverPiso/ErgunTestCG/DEM/in.liggghts_init
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@ -13,67 +13,67 @@ variable nPorg equal 71000
variable nPscal equal ${nPorg}/(${cg}*${cg}*${cg}) variable nPscal equal ${nPorg}/(${cg}*${cg}*${cg})
####################################################### #######################################################
atom_style granular atom_style granular
atom_modify map array atom_modify map array
communicate single vel yes communicate single vel yes
coarsegraining ${cg} coarsegraining ${cg}
boundary m m m boundary m m m
newton off newton off
units si units si
processors 2 2 1 processors 2 2 1
region reg block -0.015 0.015 -0.015 0.015 -0.001 0.0554 units box region reg block -0.015 0.015 -0.015 0.015 -0.001 0.0554 units box
create_box 1 reg create_box 1 reg
neighbor 0.001 bin neighbor 0.001 bin
neigh_modify delay 0 neigh_modify delay 0
#Material properties required for new pair styles #Material properties required for granular pair styles
fix m1 all property/global youngsModulus peratomtype 5.e6 fix m1 all property/global youngsModulus peratomtype 5.e6
fix m2 all property/global poissonsRatio peratomtype 0.45 fix m2 all property/global poissonsRatio peratomtype 0.45
fix m3 all property/global coefficientRestitution peratomtypepair 1 0.3 fix m3 all property/global coefficientRestitution peratomtypepair 1 0.3
fix m4 all property/global coefficientFriction peratomtypepair 1 0.5 fix m4 all property/global coefficientFriction peratomtypepair 1 0.5
#pair style #pair style
pair_style gran model hertz tangential history #Hertzian without cohesion pair_style gran model hertz tangential history
pair_coeff * * pair_coeff * *
#timestep, gravity #timestep, gravity
timestep 0.00001 timestep 0.00001
fix gravi all gravity 9.81 vector 0.0 0.0 -1.0 fix gravi all gravity 9.81 vector 0.0 0.0 -1.0
#walls #walls
fix zwalls1 all wall/gran model hertz tangential history primitive type 1 zplane 0.0 fix zwalls1 all wall/gran model hertz tangential history primitive type 1 zplane 0.0
fix zwalls2 all wall/gran model hertz tangential history primitive type 1 zplane 0.0553 fix zwalls2 all wall/gran model hertz tangential history primitive type 1 zplane 0.0553
fix cylwalls all wall/gran model hertz tangential history primitive type 1 zcylinder 0.01385 0. 0. fix cylwalls all wall/gran model hertz tangential history primitive type 1 zcylinder 0.01385 0. 0.
#particle distributions and insertion #particle distributions and insertion
region bc cylinder z 0.0 0.0 0.012 0. 0.055 units box region bc cylinder z 0.0 0.0 0.012 0. 0.055 units box
fix pts1 all particletemplate/sphere 1 atom_type 1 density constant 7000 radius constant ${r0} fix pts1 all particletemplate/sphere 1 atom_type 1 density constant 7000 radius constant ${r0}
fix pdd1 all particledistribution/discrete 1. 1 pts1 1.0 fix pdd1 all particledistribution/discrete 1 1 pts1 1.0
fix ins all insert/pack seed 100001 distributiontemplate pdd1 vel constant 0. 0. -1. insert_every once overlapcheck yes all_in yes particles_in_region ${nPscal} region bc fix ins all insert/pack seed 100001 distributiontemplate pdd1 vel constant 0. 0. -1. insert_every once overlapcheck yes all_in yes particles_in_region ${nPscal} region bc
#apply nve integration to all particles that are inserted as single particles #apply nve integration to all particles that are inserted as single particles
fix integr all nve/sphere fix integr all nve/sphere
#screen output #screen output
compute 1 all erotate/sphere compute rke all erotate/sphere
thermo_style custom step atoms ke c_1 vol thermo_style custom step atoms ke c_rke vol
thermo 1000 thermo 1000
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic yes
#insert the first particles so that dump is not empty #insert the first particles so that dump is not empty
run 1 run 1
dump dmp all custom 5000 post/dump.liggghts_init id type type x y z ix iy iz vx vy vz fx fy fz omegax omegay omegaz radius dump dmp all custom 5000 post/dump.liggghts_init id type x y z vx vy vz fx fy fz omegax omegay omegaz radius
#force : f_couple_cfd[0] f_couple_cfd[1] f_couple_cfd[2] #force : f_couple_cfd[0] f_couple_cfd[1] f_couple_cfd[2]
#node : f_couple_cfd[6] #node : f_couple_cfd[6]
#cell id : f_couple_cfd[7] #cell id : f_couple_cfd[7]
run 10000 upto run 10000 upto
write_restart ./post/restart/liggghts.restart_coarseGraining_${cg} write_restart ./post/restart/liggghts.restart_coarseGraining_${cg}

71
tutorials/cfdemSolverPiso/ErgunTestCG/DEM/in.liggghts_run
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@ -14,70 +14,69 @@ variable nPorg equal 71000
variable nPscal equal ${nPorg}/(${cg}*${cg}*${cg}) variable nPscal equal ${nPorg}/(${cg}*${cg}*${cg})
####################################################### #######################################################
atom_style granular atom_style granular
atom_modify map array atom_modify map array
communicate single vel yes communicate single vel yes
coarsegraining ${cg} coarsegraining ${cg}
boundary m m m boundary m m m
newton off newton off
units si units si
processors 2 2 1 processors 2 2 1
#read the restart file #read the restart file
read_restart ../DEM/post/restart/liggghts.restart_coarseGraining_${cg} read_restart ../DEM/post/restart/liggghts.restart_coarseGraining_${cg}
#_coarseGraining_${cg} #_coarseGraining_${cg}
neighbor 0.001 bin neighbor 0.001 bin
neigh_modify delay 0 neigh_modify delay 0
#Material properties required for new pair styles #Material properties required for granular pair styles
fix m1 all property/global youngsModulus peratomtype 5.e6 fix m1 all property/global youngsModulus peratomtype 5.e6
fix m2 all property/global poissonsRatio peratomtype 0.45 fix m2 all property/global poissonsRatio peratomtype 0.45
fix m3 all property/global coefficientRestitution peratomtypepair 1 0.3 fix m3 all property/global coefficientRestitution peratomtypepair 1 0.3
fix m4 all property/global coefficientFriction peratomtypepair 1 0.5 fix m4 all property/global coefficientFriction peratomtypepair 1 0.5
#pair style #pair style
pair_style gran model hertz tangential history #Hertzian without cohesion pair_style gran model hertz tangential history #Hertzian without cohesion
pair_coeff * * pair_coeff * *
#timestep, gravity #timestep, gravity
timestep 0.00001 timestep 0.00001
fix gravi all gravity 9.81 vector 0.0 0.0 -1.0 fix gravi all gravity 9.81 vector 0.0 0.0 -1.0
#walls #walls
fix zwalls1 all wall/gran model hertz tangential history primitive type 1 zplane 0.0 fix zwalls1 all wall/gran model hertz tangential history primitive type 1 zplane 0.0
fix zwalls2 all wall/gran model hertz tangential history primitive type 1 zplane 0.0553 fix zwalls2 all wall/gran model hertz tangential history primitive type 1 zplane 0.0553
fix cylwalls all wall/gran model hertz tangential history primitive type 1 zcylinder 0.01385 0. 0. fix cylwalls all wall/gran model hertz tangential history primitive type 1 zcylinder 0.01385 0. 0.
#cfd coupling #cfd coupling
fix cfd all couple/cfd couple_every 100 mpi fix cfd all couple/cfd couple_every 100 mpi
fix cfd2 all couple/cfd/force #/implicit fix cfd2 all couple/cfd/force #/implicit
#apply nve integration to all particles that are inserted as single particles #apply nve integration to all particles that are inserted as single particles
fix integr all nve/sphere fix integr all nve/sphere
#center of mass #center of mass
compute centerOfMass all com compute centerOfMass all com
#compute total dragforce #compute total dragforce
#compute dragtotal all reduce sum f_dragforce[1] f_dragforce[2] f_dragforce[3] #compute dragtotal all reduce sum f_dragforce[1] f_dragforce[2] f_dragforce[3]
#screen output #screen output
compute 1 all erotate/sphere compute rke all erotate/sphere
thermo_style custom step atoms ke c_1 vol c_centerOfMass[3] #c_dragtotal[1] c_dragtotal[2] c_dragtotal[3] thermo_style custom step atoms ke c_rke vol c_centerOfMass[3] #c_dragtotal[1] c_dragtotal[2] c_dragtotal[3]
thermo 10 thermo 10
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic yes
#insert the first particles so that dump is not empty #insert the first particles so that dump is not empty
dump myDump all stl 1 post/dump_*.stl dump myDump all stl 1 post/dump_*.stl
#run 1 dump dmp all custom 1000 ../DEM/post/dump*.liggghts_restart id type x y z vx vy vz fx fy fz radius
dump dmp all custom 1000 ../DEM/post/dump*.liggghts_restart id type type x y z vx vy vz fx fy fz radius #f_dragforce[1] f_dragforce[2] f_dragforce[3] undump myDump
undump myDump
run 1 run 1

6
tutorials/cfdemSolverPiso/ErgunTestMPI/DEM/in.liggghts_init
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@ -1,4 +1,4 @@
# Pour granular particles into chute container, then induce flow # Pour granular particles into a cylinder, then induce flow
echo both echo both
atom_style granular atom_style granular
atom_modify map array atom_modify map array
@ -24,7 +24,7 @@ fix m3 all property/global coefficientRestitution peratomtypepair 1 0.3
fix m4 all property/global coefficientFriction peratomtypepair 1 0.5 fix m4 all property/global coefficientFriction peratomtypepair 1 0.5
# pair style # pair style
pair_style gran model hertz tangential history # Hertzian without cohesion pair_style gran model hertz tangential history
pair_coeff * * pair_coeff * *
# timestep, gravity # timestep, gravity
@ -55,7 +55,7 @@ compute_modify thermo_temp dynamic yes
# insert the first particles so that dump is not empty # insert the first particles so that dump is not empty
run 1 run 1
dump dmp all custom 5000 post/dump.liggghts_init id type x y z ix iy iz vx vy vz fx fy fz omegax omegay omegaz radius dump dmp all custom 5000 post/dump.liggghts_init id type x y z vx vy vz fx fy fz omegax omegay omegaz radius
#force : f_couple_cfd[0] f_couple_cfd[1] f_couple_cfd[2] #force : f_couple_cfd[0] f_couple_cfd[1] f_couple_cfd[2]
#node : f_couple_cfd[6] #node : f_couple_cfd[6]
#cell id : f_couple_cfd[7] #cell id : f_couple_cfd[7]

10
tutorials/cfdemSolverPiso/ErgunTestMPI/DEM/in.liggghts_run
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@ -1,4 +1,4 @@
# Pour granular particles into chute container, then induce flow # Pour granular particles into a cylinder, then induce flow
log ../DEM/log.liggghts log ../DEM/log.liggghts
thermo_log ../DEM/post/thermo.txt 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 fix m4 all property/global coefficientFriction peratomtypepair 1 0.5
# pair style # pair style
pair_style gran model hertz tangential history # Hertzian without cohesion pair_style gran model hertz tangential history
pair_coeff * * pair_coeff * *
# timestep, gravity # timestep, gravity
@ -34,8 +34,8 @@ timestep 0.00001
fix gravi all gravity 9.81 vector 0.0 0.0 -1.0 fix gravi all gravity 9.81 vector 0.0 0.0 -1.0
# walls # walls
fix zwalls1 all wall/gran model hertz tangential history primitive type 1 zplane 0.0 fix zwalls1 all wall/gran model hertz tangential history primitive type 1 zplane 0.0
fix zwalls2 all wall/gran model hertz tangential history primitive type 1 zplane 0.0553 fix zwalls2 all wall/gran model hertz tangential history primitive type 1 zplane 0.0553
fix cylwalls all wall/gran model hertz tangential history primitive type 1 zcylinder 0.01385 0. 0. fix cylwalls all wall/gran model hertz tangential history primitive type 1 zcylinder 0.01385 0. 0.
# change the particles density # change the particles density
@ -63,6 +63,6 @@ thermo 10
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic yes
dump dmp all custom 5000 ../DEM/post/dump*.liggghts_run id type x y z vx vy vz fx fy fz f_dragforce[1] f_dragforce[2] f_dragforce[3] radius dump dmp all custom 5000 ../DEM/post/dump*.liggghts_run id type x y z vx vy vz fx fy fz f_dragforce[1] f_dragforce[2] f_dragforce[3] radius
run 1 run 1

6
tutorials/cfdemSolverPiso/ErgunTestMPI_cgs/DEM/in.liggghts_init
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@ -1,4 +1,4 @@
# Pour granular particles into chute container, then induce flow # Pour granular particles into a cylinder, then induce flow
echo both echo both
atom_style granular atom_style granular
atom_modify map array atom_modify map array
@ -24,7 +24,7 @@ fix m3 all property/global coefficientRestitution peratomtypepair 1 0.3
fix m4 all property/global coefficientFriction peratomtypepair 1 0.5 fix m4 all property/global coefficientFriction peratomtypepair 1 0.5
# pair style # pair style
pair_style gran model hertz tangential history # Hertzian without cohesion pair_style gran model hertz tangential history
pair_coeff * * pair_coeff * *
# timestep, gravity # timestep, gravity
@ -55,7 +55,7 @@ compute_modify thermo_temp dynamic yes
# insert the first particles so that dump is not empty # insert the first particles so that dump is not empty
run 1 run 1
dump dmp all custom 5000 post/dump.liggghts_init id type x y z ix iy iz vx vy vz fx fy fz omegax omegay omegaz radius dump dmp all custom 5000 post/dump.liggghts_init id type x y z vx vy vz fx fy fz omegax omegay omegaz radius
#force : f_couple_cfd[0] f_couple_cfd[1] f_couple_cfd[2] #force : f_couple_cfd[0] f_couple_cfd[1] f_couple_cfd[2]
#node : f_couple_cfd[6] #node : f_couple_cfd[6]
#cell id : f_couple_cfd[7] #cell id : f_couple_cfd[7]

6
tutorials/cfdemSolverPiso/ErgunTestMPI_cgs/DEM/in.liggghts_run
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@ -1,4 +1,4 @@
# Pour granular particles into chute container, then induce flow # Pour granular particles into a cylinder, then induce flow
log ../DEM/log.liggghts log ../DEM/log.liggghts
thermo_log ../DEM/post/thermo.txt 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 fix m4 all property/global coefficientFriction peratomtypepair 1 0.5
# pair style # pair style
pair_style gran model hertz tangential history # Hertzian without cohesion pair_style gran model hertz tangential history
pair_coeff * * pair_coeff * *
# timestep, gravity # timestep, gravity
@ -61,6 +61,6 @@ thermo 10
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic yes
dump dmp all custom 5000 ../DEM/post/dump*.liggghts_run id type x y z vx vy vz fx fy fz f_dragforce[1] f_dragforce[2] f_dragforce[3] radius dump dmp all custom 5000 ../DEM/post/dump*.liggghts_run id type x y z vx vy vz fx fy fz f_dragforce[1] f_dragforce[2] f_dragforce[3] radius
run 1 run 1

10
tutorials/cfdemSolverPiso/ErgunTestMPI_restart/DEM/in.liggghts_init
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@ -1,4 +1,4 @@
# Pour granular particles into chute container, then induce flow # Pour granular particles into a cylinder, then induce flow
echo both echo both
atom_style granular atom_style granular
atom_modify map array atom_modify map array
@ -24,7 +24,7 @@ fix m3 all property/global coefficientRestitution peratomtypepair 1 0.3
fix m4 all property/global coefficientFriction peratomtypepair 1 0.5 fix m4 all property/global coefficientFriction peratomtypepair 1 0.5
# pair style # pair style
pair_style gran model hertz tangential history # Hertzian without cohesion pair_style gran model hertz tangential history
pair_coeff * * pair_coeff * *
# timestep, gravity # timestep, gravity
@ -32,8 +32,8 @@ timestep 0.00001
fix gravi all gravity 9.81 vector 0.0 0.0 -1.0 fix gravi all gravity 9.81 vector 0.0 0.0 -1.0
# walls # walls
fix zwalls1 all wall/gran model hertz tangential history primitive type 1 zplane 0.0 fix zwalls1 all wall/gran model hertz tangential history primitive type 1 zplane 0.0
fix zwalls2 all wall/gran model hertz tangential history primitive type 1 zplane 0.0553 fix zwalls2 all wall/gran model hertz tangential history primitive type 1 zplane 0.0553
fix cylwalls all wall/gran model hertz tangential history primitive type 1 zcylinder 0.01385 0. 0. fix cylwalls all wall/gran model hertz tangential history primitive type 1 zcylinder 0.01385 0. 0.
# particle distributions and insertion # particle distributions and insertion
@ -55,7 +55,7 @@ compute_modify thermo_temp dynamic yes
# insert the first particles so that dump is not empty # insert the first particles so that dump is not empty
run 1 run 1
dump dmp all custom 5000 post/dump.liggghts_init id type x y z ix iy iz vx vy vz fx fy fz omegax omegay omegaz radius dump dmp all custom 5000 post/dump.liggghts_init id type x y z vx vy vz fx fy fz omegax omegay omegaz radius
#force : f_couple_cfd[0] f_couple_cfd[1] f_couple_cfd[2] #force : f_couple_cfd[0] f_couple_cfd[1] f_couple_cfd[2]
#node : f_couple_cfd[6] #node : f_couple_cfd[6]
#cell id : f_couple_cfd[7] #cell id : f_couple_cfd[7]

6
tutorials/cfdemSolverPiso/ErgunTestMPI_restart/DEM/in.liggghts_restart
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@ -1,4 +1,4 @@
# Pour granular particles into chute container, then induce flow # Pour granular particles into a cylinder, then induce flow
log ../DEM/log.liggghts log ../DEM/log.liggghts
thermo_log ../DEM/post/thermo.txt 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 fix m4 all property/global coefficientFriction peratomtypepair 1 0.5
# pair style # pair style
pair_style gran model hertz tangential history # Hertzian without cohesion pair_style gran model hertz tangential history
pair_coeff * * pair_coeff * *
# timestep, gravity # timestep, gravity
@ -60,6 +60,6 @@ thermo 10
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic yes
dump dmp all custom 5000 ../DEM/post/dump*.liggghts_restart id type x y z vx vy vz fx fy fz f_dragforce[1] f_dragforce[2] f_dragforce[3] radius dump dmp all custom 5000 ../DEM/post/dump*.liggghts_restart id type x y z vx vy vz fx fy fz f_dragforce[1] f_dragforce[2] f_dragforce[3] radius
run 1 run 1

6
tutorials/cfdemSolverPiso/ErgunTestMPI_restart/DEM/in.liggghts_run
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@ -1,4 +1,4 @@
# Pour granular particles into chute container, then induce flow # Pour granular particles into a cylinder, then induce flow
log ../DEM/log.liggghts log ../DEM/log.liggghts
thermo_log ../DEM/post/thermo.txt 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 fix m4 all property/global coefficientFriction peratomtypepair 1 0.5
# pair style # pair style
pair_style gran model hertz tangential history # Hertzian without cohesion pair_style gran model hertz tangential history
pair_coeff * * pair_coeff * *
# timestep, gravity # timestep, gravity
@ -60,6 +60,6 @@ thermo 10
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic yes
dump dmp all custom 5000 ../DEM/post/dump*.liggghts_restart id type x y z vx vy vz fx fy fz f_dragforce[1] f_dragforce[2] f_dragforce[3] radius dump dmp all custom 5000 ../DEM/post/dump*.liggghts_restart id type x y z vx vy vz fx fy fz f_dragforce[1] f_dragforce[2] f_dragforce[3] radius
run 1 run 1

4
tutorials/cfdemSolverPiso/settlingTestMPI/DEM/in.liggghts_run
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@ -27,7 +27,7 @@ fix m4 all property/global coefficientFriction peratomtypepair 1 0.5
#fix m5 all property/global characteristicVelocity scalar 2.0 #fix m5 all property/global characteristicVelocity scalar 2.0
# pair style # pair style
pair_style gran model hertz tangential history # hertz without cohesion pair_style gran model hertz tangential history
pair_coeff * * pair_coeff * *
# timestep, gravity # timestep, gravity
@ -68,6 +68,6 @@ compute_modify thermo_temp dynamic yes
# insert the first particles so that dump is not empty # insert the first particles so that dump is not empty
run 1 run 1
dump dmp all custom 1000 ../DEM/post/dump.liggghts_run id type x y z ix iy iz vx vy vz fx fy fz omegax omegay omegaz radius dump dmp all custom 1000 ../DEM/post/dump.liggghts_run id type x y z vx vy vz fx fy fz omegax omegay omegaz radius
run 1 upto run 1 upto

6
tutorials/cfdemSolverPisoScalar/packedBedTemp/DEM/in.liggghts_init
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@ -1,4 +1,4 @@
# Particle packing by insertion and successive growing of particles # heattransfer in packed bed
atom_style granular atom_style granular
atom_modify map array atom_modify map array
@ -26,7 +26,7 @@ fix m3 all property/global coefficientRestitution peratomtypepair 1 0.3
fix m4 all property/global coefficientFriction peratomtypepair 1 0.5 fix m4 all property/global coefficientFriction peratomtypepair 1 0.5
# pair style # pair style
pair_style gran model hertz tangential history #Hertzian without cohesion pair_style gran model hertz tangential history
pair_coeff * * pair_coeff * *
timestep 0.00001 timestep 0.00001
@ -65,7 +65,7 @@ compute_modify thermo_temp dynamic yes
#insert the first particles #insert the first particles
run 1 run 1
dump dmp all custom 1000 post/dump.liggghts_init id type x y z ix iy iz vx vy vz fx fy fz omegax omegay omegaz radius f_heattransfer[0] f_heatFlux[0] dump dmp all custom 1000 post/dump.liggghts_init id type x y z vx vy vz fx fy fz omegax omegay omegaz radius f_heattransfer[0] f_heatFlux[0]
run 150000 run 150000

2
tutorials/cfdemSolverPisoScalar/packedBedTemp/DEM/in.liggghts_run
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@ -70,6 +70,6 @@ thermo 1000
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic yes
dump dmp all custom 100 ../DEM/post/dump.liggghts_run id type x y z ix iy iz vx vy vz fx fy fz omegax omegay omegaz radius f_Temp[0] f_heatFlux[0] dump dmp all custom 100 ../DEM/post/dump.liggghts_run id type x y z vx vy vz fx fy fz omegax omegay omegaz radius f_Temp[0] f_heatFlux[0]
run 1 run 1

6
tutorials/cfdemSolverRhoPimple/ErgunTestMPI/DEM/in.liggghts_init
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@ -1,4 +1,4 @@
# Pour granular particles into chute container, then induce flow # Pour granular particles into a cylinder, then induce flow
echo both echo both
atom_style granular atom_style granular
atom_modify map array atom_modify map array
@ -24,7 +24,7 @@ fix m3 all property/global coefficientRestitution peratomtypepair 1 0.3
fix m4 all property/global coefficientFriction peratomtypepair 1 0.5 fix m4 all property/global coefficientFriction peratomtypepair 1 0.5
# pair style # pair style
pair_style gran model hertz tangential history # Hertzian without cohesion pair_style gran model hertz tangential history
pair_coeff * * pair_coeff * *
# timestep, gravity # timestep, gravity
@ -55,7 +55,7 @@ compute_modify thermo_temp dynamic yes
# insert the first particles so that dump is not empty # insert the first particles so that dump is not empty
run 1 run 1
dump dmp all custom 5000 post/dump.liggghts_init id type x y z ix iy iz vx vy vz fx fy fz omegax omegay omegaz radius dump dmp all custom 5000 post/dump.liggghts_init id type x y z vx vy vz fx fy fz omegax omegay omegaz radius
#force : f_couple_cfd[0] f_couple_cfd[1] f_couple_cfd[2] #force : f_couple_cfd[0] f_couple_cfd[1] f_couple_cfd[2]
#node : f_couple_cfd[6] #node : f_couple_cfd[6]
#cell id : f_couple_cfd[7] #cell id : f_couple_cfd[7]

8
tutorials/cfdemSolverRhoPimple/ErgunTestMPI/DEM/in.liggghts_run
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@ -1,4 +1,4 @@
# Pour granular particles into chute container, then induce flow # Pour granular particles into a cylinder, then induce flow
log ../DEM/log.liggghts log ../DEM/log.liggghts
thermo_log ../DEM/post/thermo.txt thermo_log ../DEM/post/thermo.txt
@ -40,7 +40,7 @@ fix cylwalls all wall/gran model hertz tangential history primitive type
# heat transfer # heat transfer
fix ftco all property/global thermalConductivity peratomtype 1. # lambda in [W/(K*m)] fix ftco all property/global thermalConductivity peratomtype 1. # lambda in [W/(K*m)]
fix ftca all property/global thermalCapacity peratomtype 1000. # cp in [J/(kg*K)] fix ftca all property/global thermalCapacity peratomtype 1000. # cp in [J/(kg*K)]
fix heattransfer all heat/gran initial_temperature 300. fix heattransfer all heat/gran initial_temperature 300.
# set particle temperature for the bed # set particle temperature for the bed
@ -54,7 +54,7 @@ set group all density 2000
# cfd coupling # cfd coupling
fix cfd all couple/cfd couple_every 25 mpi fix cfd all couple/cfd couple_every 25 mpi
fix cfd2 all couple/cfd/force/implicit fix cfd2 all couple/cfd/force/implicit
fix cfd3 all couple/cfd/convection T0 300 fix cfd3 all couple/cfd/convection T0 300
# apply nve integration to all particles that are inserted as single particles # apply nve integration to all particles that are inserted as single particles
fix integr all nve/sphere fix integr all nve/sphere
@ -72,6 +72,6 @@ thermo 10
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic yes
dump dmp all custom/vtk 10000 ../DEM/post/dump*.liggghts_run.vtk id type radius x y z vx vy vz fx fy fz f_dragforce[1] f_dragforce[2] f_dragforce[3] f_Temp[0] dump dmp all custom/vtk 10000 ../DEM/post/dump*.liggghts_run.vtk id type radius x y z vx vy vz fx fy fz f_dragforce[1] f_dragforce[2] f_dragforce[3] f_Temp[0]
run 1 run 1

82
tutorials/cfdemSolverRhoPimple/FinesColumn/DEM/in.liggghts_init
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@ -1,19 +1,19 @@
# Pour granular particles into chute container, then induce flow # Pour granular particles into a cylinder, then induce flow
############################################### ###############################################
#variables #variables
# DEM-parameters # DEM-parameters
variable partDens equal 1732 # density variable partDens equal 1732 # density
variable partRad equal 0.00184 # particle radius variable partRad equal 0.00184 # particle radius
variable partVol equal 4*3.14/3*${partRad}^3 variable partVol equal 4*3.14/3*${partRad}^3
variable yM equal 5.e6 # Young's modulus variable yM equal 5.e6 # Young's modulus
variable pR equal 0.25 # Poisson ratio variable pR equal 0.25 # Poisson ratio
variable rest equal 0.66 # coefficient of restitution variable rest equal 0.66 # coefficient of restitution
variable fric equal 0.95 # coefficient of friction variable fric equal 0.95 # coefficient of friction
variable roll equal 0.15 # for particles and walls with friction variable roll equal 0.15 # for particles and walls with friction
variable noRoll equal 0 # for frictionless walls variable noRoll equal 0 # for frictionless walls
variable cV equal 0.1 # characteristic velocity variable cV equal 0.1 # characteristic velocity
# Geometry # Geometry
variable cylrad equal 0.05 variable cylrad equal 0.05
@ -22,7 +22,7 @@ variable fillV equal ${fillH}*${cylrad}^2*3.14
variable nPart equal ceil(${fillV}*0.7/${partVol}) variable nPart equal ceil(${fillV}*0.7/${partVol})
#variable nPart equal 1 #variable nPart equal 1
#variable partDens equal 1.13 # density #variable partDens equal 1.13 # density
variable dt equal 0.00005 variable dt equal 0.00005
variable skin equal 0.005 variable skin equal 0.005
@ -33,39 +33,39 @@ variable skin equal 0.005
variable vthre equal 0.0005 variable vthre equal 0.0005
############################################### ###############################################
atom_style granular atom_style granular
atom_modify map array atom_modify map array
communicate single vel yes communicate single vel yes
boundary f f f boundary f f f
newton off newton off
units si units si
processors 1 1 4 processors 1 1 4
region reg block -${cylrad} ${cylrad} -${cylrad} ${cylrad} 0.0 0.9 units box region reg block -${cylrad} ${cylrad} -${cylrad} ${cylrad} 0.0 0.9 units box
create_box 1 reg create_box 1 reg
neighbor 0.001 bin neighbor 0.001 bin
neigh_modify delay 0 neigh_modify delay 0
#Material properties required for new pair styles #Material properties required for granular pair styles
fix m1 all property/global youngsModulus peratomtype ${yM} fix m1 all property/global youngsModulus peratomtype ${yM}
fix m2 all property/global poissonsRatio peratomtype ${pR} fix m2 all property/global poissonsRatio peratomtype ${pR}
fix m3 all property/global coefficientRestitution peratomtypepair 1 ${rest} fix m3 all property/global coefficientRestitution peratomtypepair 1 ${rest}
fix m4 all property/global coefficientFriction peratomtypepair 1 ${fric} fix m4 all property/global coefficientFriction peratomtypepair 1 ${fric}
fix m5 all property/global coefficientRollingFriction peratomtypepair 1 ${roll} fix m5 all property/global coefficientRollingFriction peratomtypepair 1 ${roll}
fix m6 all property/global characteristicVelocity scalar ${cV} fix m6 all property/global characteristicVelocity scalar ${cV}
#pair style #pair style
pair_style gran model hertz tangential history rolling_friction cdt pair_style gran model hertz tangential history rolling_friction cdt
pair_coeff * * pair_coeff * *
#timestep, gravity #timestep, gravity
timestep ${dt} timestep ${dt}
fix gravi all gravity 9.81 vector 0.0 0.0 -1.0 fix gravi all gravity 9.81 vector 0.0 0.0 -1.0
fix zwall all wall/gran model hertz tangential history primitive type 1 zplane 0.0 fix zwall all wall/gran model hertz tangential history primitive type 1 zplane 0.0
fix cylwalls all wall/gran model hertz tangential history primitive type 1 zcylinder ${cylrad} 0. 0. fix cylwalls all wall/gran model hertz tangential history primitive type 1 zcylinder ${cylrad} 0. 0.
fix pts1 all particletemplate/sphere 1 atom_type 1 density constant ${partDens} radius constant ${partRad} fix pts1 all particletemplate/sphere 1 atom_type 1 density constant ${partDens} radius constant ${partRad}
@ -73,20 +73,20 @@ fix pdd1 all particledistribution/discrete 1.0 1 pts1 1.0
region insReg cylinder z 0. 0. ${cylrad} 0.5 0.9 units box region insReg cylinder z 0. 0. ${cylrad} 0.5 0.9 units box
fix ins all insert/rate/region seed 1001 distributiontemplate pdd1 nparticles ${nPart} particlerate 10000 insert_every 1000 vel constant 0. 0. -0.1 overlapcheck yes all_in yes region insReg ntry_mc 10000 fix ins all insert/rate/region seed 1001 distributiontemplate pdd1 nparticles ${nPart} particlerate 10000 insert_every 1000 vel constant 0. 0. -0.1 overlapcheck yes all_in yes region insReg ntry_mc 10000
#fix loadBalancing all balance 10000 z 10 1.05 #fix loadBalancing all balance 10000 z 10 1.05
fix integr all nve/sphere fix integr all nve/sphere
fix ts_check all check/timestep/gran 10000 0.1 0.1 fix ts_check all check/timestep/gran 10000 0.1 0.1
#screen output #screen output
compute 1 all erotate/sphere compute rke all erotate/sphere
thermo_style custom step atoms ke c_1 vol thermo_style custom step atoms ke c_rke vol
thermo 10000 thermo 10000
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic yes
#====================================================================== #======================================================================
#- settling #- settling
@ -98,14 +98,14 @@ variable vcmz equal vcm(all,z)
variable vave equal sqrt(v_vcmx*v_vcmx+v_vcmy*v_vcmy+v_vcmz*v_vcmz) variable vave equal sqrt(v_vcmx*v_vcmx+v_vcmy*v_vcmy+v_vcmz*v_vcmz)
print ${vave} print ${vave}
dump dmp1 all custom/vtk 20000 ../DEM/post/dump*.liggghts_filling.vtk id type type x y z vx vy vz fx fy fz radius dump dmp1 all custom/vtk 20000 ../DEM/post/dump*.liggghts_filling.vtk id type x y z vx vy vz fx fy fz radius
run 200000 run 200000
label loop label loop
print "-----> Checking Velocity..." print "-----> Checking Velocity..."
if "${vave}<${vthre}" then "jump in.liggghts_init endloop" if "${vave}<${vthre}" then "jump in.liggghts_init endloop"
print "-----> v ave ${vave}, v threshold ${vthre}, continuing run" print "-----> v ave ${vave}, v threshold ${vthre}, continuing run"
run 10000 run 10000
jump in.liggghts_init loop jump in.liggghts_init loop
@ -117,7 +117,7 @@ label endloop
region delReg block -${cylrad} ${cylrad} -${cylrad} ${cylrad} ${fillH} INF units box region delReg block -${cylrad} ${cylrad} -${cylrad} ${cylrad} ${fillH} INF units box
run 1 every 1 "delete_atoms region delReg" run 1 every 1 "delete_atoms region delReg"
#write_restart liggghts.restart.prelim #write_restart liggghts.restart.prelim
run 10000 run 10000
write_restart liggghts.restart_${partRad} write_restart liggghts.restart_${partRad}
print "everything done" print "everything done"

89
tutorials/cfdemSolverRhoPimple/FinesColumn/DEM/in.liggghts_resume
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@ -1,18 +1,18 @@
# Pour granular particles into chute container, then induce flow # Pour granular particles into a cylinder, then induce flow
#variables #variables
# DEM-parameters # DEM-parameters
variable partDens equal 1732 # density variable partDens equal 1732 # density
variable partRad equal 0.00184 # particle radius variable partRad equal 0.00184 # particle radius
variable partVol equal 4*3.14/3*${partRad}^3 variable partVol equal 4*3.14/3*${partRad}^3
variable yM equal 5.e6 # Young's modulus variable yM equal 5.e6 # Young's modulus
variable pR equal 0.25 # Poisson ratio variable pR equal 0.25 # Poisson ratio
variable rest equal 0.66 # coefficient of restitution variable rest equal 0.66 # coefficient of restitution
variable fric equal 0.95 # coefficient of friction variable fric equal 0.95 # coefficient of friction
variable roll equal 0.15 # for particles and walls with friction variable roll equal 0.15 # for particles and walls with friction
variable noRoll equal 0 # for frictionless walls variable noRoll equal 0 # for frictionless walls
variable cV equal 0.1 # characteristic velocity variable cV equal 0.1 # characteristic velocity
variable Tpart equal 293 variable Tpart equal 293
# Geometry # Geometry
@ -24,73 +24,72 @@ variable skin equal 0.005
atom_style granular atom_style granular
atom_modify map array atom_modify map array
communicate single vel yes communicate single vel yes
boundary f f f boundary f f f
newton off newton off
units si units si
processors 1 1 4 processors 1 1 4
read_restart ../DEM/liggghts.restart_${partRad} read_restart ../DEM/liggghts.restart_${partRad}
reset_timestep 0 reset_timestep 0
neighbor 0.01 bin neighbor 0.01 bin
neigh_modify delay 0 neigh_modify delay 0
#Material properties required for new pair styles #Material properties required for granular pair styles
fix m1 all property/global youngsModulus peratomtype ${yM} fix m1 all property/global youngsModulus peratomtype ${yM}
fix m2 all property/global poissonsRatio peratomtype ${pR} fix m2 all property/global poissonsRatio peratomtype ${pR}
fix m3 all property/global coefficientRestitution peratomtypepair 1 ${rest} fix m3 all property/global coefficientRestitution peratomtypepair 1 ${rest}
fix m4 all property/global coefficientFriction peratomtypepair 1 ${fric} fix m4 all property/global coefficientFriction peratomtypepair 1 ${fric}
fix m5 all property/global coefficientRollingFriction peratomtypepair 1 ${roll} fix m5 all property/global coefficientRollingFriction peratomtypepair 1 ${roll}
fix m6 all property/global characteristicVelocity scalar ${cV} fix m6 all property/global characteristicVelocity scalar ${cV}
fix ftco all property/global thermalConductivity peratomtype 1.4 fix ftco all property/global thermalConductivity peratomtype 1.4
fix ftca all property/global thermalCapacity peratomtype 840. fix ftca all property/global thermalCapacity peratomtype 840.
fix heattransfer all heat/gran initial_temperature 293. fix heattransfer all heat/gran initial_temperature 293.
#pair style #pair style
pair_style gran model hertz tangential history rolling_friction cdt pair_style gran model hertz tangential history rolling_friction cdt
pair_coeff * * pair_coeff * *
#timestep, gravity #timestep, gravity
timestep ${dt} timestep ${dt}
fix gravi all gravity 9.81 vector 0.0 0.0 -1.0 fix gravi all gravity 9.81 vector 0.0 0.0 -1.0
fix zwall all wall/gran model hertz tangential history primitive type 1 zplane 0.0 fix zwall all wall/gran model hertz tangential history primitive type 1 zplane 0.0
fix zwall_top all wall/gran model hertz tangential history primitive type 1 zplane 0.54 fix zwall_top all wall/gran model hertz tangential history primitive type 1 zplane 0.54
fix cylwalls all wall/gran model hertz tangential history primitive type 1 zcylinder ${cylrad} 0. 0. fix cylwalls all wall/gran model hertz tangential history primitive type 1 zcylinder ${cylrad} 0. 0.
# change the particles density # change the particles density
# set group all density ${partDens} # set group all density ${partDens}
fix lb all balance 1000 xyz 10 1.05 out tmp.balance fix lb all balance 1000 xyz 10 1.05 out tmp.balance
#cfd coupling #cfd coupling
fix cfd all couple/cfd couple_every 10 mpi fix cfd all couple/cfd couple_every 10 mpi
fix cfd2 all couple/cfd/force/implicit fix cfd2 all couple/cfd/force/implicit
fix cfd3 all couple/cfd/convection T0 ${Tpart} fix cfd3 all couple/cfd/convection T0 ${Tpart}
# freeze particles # freeze particles
#fix integr all nve/sphere #fix integr all nve/sphere
#screen output #screen output
variable totmass equal mass(all) variable totmass equal mass(all)
compute 1 all erotate/sphere compute rke all erotate/sphere
thermo_style custom step atoms ke c_1 vol v_totmass thermo_style custom step atoms ke c_rke vol v_totmass
thermo 1000 thermo 1000
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic yes
#insert the first particles so that dump is not empty #insert the first particles so that dump is not empty
dump dmp all custom/vtk 40000 ../DEM/post/dump*.liggghts_coupled.vtk id type x y z vx vy vz fx fy fz radius f_Temp[0] dump dmp all custom/vtk 40000 ../DEM/post/dump*.liggghts_coupled.vtk id type x y z vx vy vz fx fy fz radius f_Temp[0]
run 1 run 1