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fix up thermo_temp settings

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- set dynamic to 'no' as number of particles does not change
- for a single particle set 'extra' dof to 0 to obtain correct ke
This commit is contained in:
danielque
2019-09-26 09:51:11 +02:00
parent 6d69a6effe
commit b24acc76fa
8 changed files with 30 additions and 18 deletions
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12
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_init
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@ -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
@ -48,11 +48,13 @@ 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 1000
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic no extra 0
# 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 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 ../DEM/post/restart/liggghts.restart
run 10 upto
write_restart post/restart/liggghts.restart

6
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run
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@ -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
@ -92,6 +92,7 @@ variable time equal time
variable m1 equal mass[1] variable m1 equal mass[1]
variable rp equal radius[1] variable rp equal radius[1]
variable rho1 equal mass[1]/((4/3)*PI*radius[1]*radius[1]*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" 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 # compute kinetic energy of particles to see if they are moving changing
@ -207,8 +208,9 @@ compute rke all erotate/sphere
thermo_style custom step atoms ke c_rke vol thermo_style custom step atoms ke c_rke vol
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 no extra 0
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] 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 run 1

7
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/33CO3H2_Hematite/DEM/in.liggghts_init
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@ -48,12 +48,13 @@ 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 1000
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic no extra 0
# 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 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 run 10 upto
write_restart ../DEM/post/restart/liggghts.restart write_restart ../DEM/post/restart/liggghts.restart

4
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/33CO3H2_Hematite/DEM/in.liggghts_run
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@ -208,7 +208,9 @@ compute rke all erotate/sphere
thermo_style custom step atoms ke c_rke vol thermo_style custom step atoms ke c_rke vol
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 no extra 0
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] 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 run 1

8
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/DEM/in.liggghts_init
View File

@ -48,11 +48,13 @@ 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 1000
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic no extra 0
# 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 100 ../DEM/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 run 10 upto
write_restart ../DEM/post/restart/liggghts.restart
write_restart ../DEM/post/restart/liggghts.restart

3
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/DEM/in.liggghts_run
View File

@ -196,8 +196,9 @@ compute rke all erotate/sphere
thermo_style custom step atoms ke c_rke vol thermo_style custom step atoms ke c_rke vol
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 no extra 0
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] 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 run 1

5
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/DEM/in.liggghts_init
View File

@ -48,7 +48,7 @@ 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 1000
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic no extra 0
# insert the first particles so that dump is not empty # insert the first particles so that dump is not empty
run 1 run 1
@ -56,4 +56,5 @@ dump dmp all custom 100 ../DEM/post/dump.liggghts_init id type x y z vx vy vz
run 10 upto run 10 upto
write_restart ../DEM/post/restart/liggghts.restart write_restart ../DEM/post/restart/liggghts.restart

3
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/DEM/in.liggghts_run
View File

@ -196,8 +196,9 @@ compute rke all erotate/sphere
thermo_style custom step atoms ke c_rke vol thermo_style custom step atoms ke c_rke vol
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 no extra 0
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] 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 run 1