272 lines
11 KiB
Groff
272 lines
11 KiB
Groff
LAMMPS (29 Oct 2020)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# pour two types of particles (cohesive and non-cohesive) into cylinder
|
|
# 'turn' cylinder by changing direction of gravity, then rotate it.
|
|
# This simulates a rotating drum powder characterization experiment.
|
|
|
|
variable name string rotating_drum_two_types
|
|
|
|
atom_style sphere
|
|
units lj
|
|
|
|
###############################################
|
|
# Geometry-related parameters
|
|
###############################################
|
|
|
|
variable boxx equal 30
|
|
variable boxy equal 30
|
|
variable boxz equal 50
|
|
|
|
variable drum_rad equal ${boxx}*0.5
|
|
variable drum_rad equal 30*0.5
|
|
variable drum_height equal 20
|
|
|
|
variable xc equal 0.5*${boxx}
|
|
variable xc equal 0.5*30
|
|
variable yc equal 0.5*${boxx}
|
|
variable yc equal 0.5*30
|
|
variable zc equal 0.5*${boxz}
|
|
variable zc equal 0.5*50
|
|
|
|
###############################################
|
|
# Particle-related parameters
|
|
###############################################
|
|
variable rlo equal 0.25
|
|
variable rhi equal 0.5
|
|
variable dlo equal 2.0*${rlo}
|
|
variable dlo equal 2.0*0.25
|
|
variable dhi equal 2.0*${rhi}
|
|
variable dhi equal 2.0*0.5
|
|
|
|
variable cyl_rad_inner equal ${drum_rad}-1.1*${rhi}
|
|
variable cyl_rad_inner equal 15-1.1*${rhi}
|
|
variable cyl_rad_inner equal 15-1.1*0.5
|
|
|
|
variable dens equal 1.0
|
|
|
|
variable skin equal 0.4*${rhi}
|
|
variable skin equal 0.4*0.5
|
|
|
|
#############
|
|
processors * * 1
|
|
region boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz}
|
|
region boxreg block 0 30 0 ${boxy} 0 ${boxz}
|
|
region boxreg block 0 30 0 30 0 ${boxz}
|
|
region boxreg block 0 30 0 30 0 50
|
|
create_box 2 boxreg
|
|
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.000000 30.000000 50.000000)
|
|
1 by 1 by 1 MPI processor grid
|
|
change_box all boundary p p f
|
|
Changing box ...
|
|
|
|
pair_style granular
|
|
pair_coeff 1 * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji
|
|
pair_coeff 2 2 jkr 1e5 0.1 0.3 50 tangential mindlin NULL 1.0 0.5 rolling sds 1e3 1e3 0.1 twisting marshall damping tsuji
|
|
|
|
variable theta equal 0
|
|
|
|
region curved_wall cylinder z ${xc} ${yc} ${drum_rad} 0 ${drum_height} side in rotate v_theta ${xc} ${yc} 0 0 0 1
|
|
region curved_wall cylinder z 15 ${yc} ${drum_rad} 0 ${drum_height} side in rotate v_theta ${xc} ${yc} 0 0 0 1
|
|
region curved_wall cylinder z 15 15 ${drum_rad} 0 ${drum_height} side in rotate v_theta ${xc} ${yc} 0 0 0 1
|
|
region curved_wall cylinder z 15 15 15 0 ${drum_height} side in rotate v_theta ${xc} ${yc} 0 0 0 1
|
|
region curved_wall cylinder z 15 15 15 0 20 side in rotate v_theta ${xc} ${yc} 0 0 0 1
|
|
region curved_wall cylinder z 15 15 15 0 20 side in rotate v_theta 15 ${yc} 0 0 0 1
|
|
region curved_wall cylinder z 15 15 15 0 20 side in rotate v_theta 15 15 0 0 0 1
|
|
region bottom_wall plane ${xc} ${yc} 0 0 0 1 side in rotate v_theta ${xc} ${yc} 0 0 0 1
|
|
region bottom_wall plane 15 ${yc} 0 0 0 1 side in rotate v_theta ${xc} ${yc} 0 0 0 1
|
|
region bottom_wall plane 15 15 0 0 0 1 side in rotate v_theta ${xc} ${yc} 0 0 0 1
|
|
region bottom_wall plane 15 15 0 0 0 1 side in rotate v_theta 15 ${yc} 0 0 0 1
|
|
region bottom_wall plane 15 15 0 0 0 1 side in rotate v_theta 15 15 0 0 0 1
|
|
|
|
region insreg cylinder z ${xc} ${yc} ${cyl_rad_inner} ${drum_height} ${boxz}
|
|
region insreg cylinder z 15 ${yc} ${cyl_rad_inner} ${drum_height} ${boxz}
|
|
region insreg cylinder z 15 15 ${cyl_rad_inner} ${drum_height} ${boxz}
|
|
region insreg cylinder z 15 15 14.45 ${drum_height} ${boxz}
|
|
region insreg cylinder z 15 15 14.45 20 ${boxz}
|
|
region insreg cylinder z 15 15 14.45 20 50
|
|
|
|
fix 0 all balance 100 1.0 shift xy 5 1.1
|
|
fix 1 all nve/sphere
|
|
fix grav all gravity 10 vector 0 0 -1
|
|
fix ins1 all pour 2000 1 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens}
|
|
fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens}
|
|
fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens}
|
|
fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens}
|
|
fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens 1 1
|
|
Particle insertion: 9396 every 490 steps, 2000 by step 1
|
|
fix ins2 all pour 2000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens}
|
|
fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens}
|
|
fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens}
|
|
fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens}
|
|
fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens 1 1
|
|
Particle insertion: 9396 every 490 steps, 2000 by step 1
|
|
|
|
comm_modify vel yes
|
|
|
|
neighbor ${skin} bin
|
|
neighbor 0.2 bin
|
|
neigh_modify delay 0 every 1 check yes
|
|
|
|
fix 3 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall
|
|
fix 4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region bottom_wall
|
|
|
|
thermo_style custom step atoms ke v_theta
|
|
thermo_modify lost warn
|
|
thermo 100
|
|
|
|
timestep 0.001
|
|
|
|
#dump 1 all custom 100 ${name}.dump id type radius mass x y z
|
|
|
|
#For removal later
|
|
compute 1 all property/atom radius
|
|
variable zmax atom z+c_1>0.5*${drum_height}
|
|
variable zmax atom z+c_1>0.5*20
|
|
group delgroup dynamic all var zmax every 10000
|
|
dynamic group delgroup defined
|
|
|
|
run 2000
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 0 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 1.2
|
|
ghost atom cutoff = 1.2
|
|
binsize = 0.6, bins = 50 50 84
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair granular, perpetual
|
|
attributes: half, newton on, size, history
|
|
pair build: half/size/bin/newton
|
|
stencil: half/bin/3d/newton
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 13.03 | 13.03 | 13.03 Mbytes
|
|
Step Atoms KinEng v_theta
|
|
0 0 -0 0
|
|
100 4000 -0 0
|
|
200 4000 -0 0
|
|
300 4000 -0 0
|
|
400 4000 -0 0
|
|
500 4000 -0 0
|
|
600 4000 -0 0
|
|
700 4000 -0 0
|
|
800 4000 -0 0
|
|
900 4000 -0 0
|
|
1000 4000 -0 0
|
|
1100 4000 -0 0
|
|
1200 4000 -0 0
|
|
1300 4000 -0 0
|
|
1400 4000 -0 0
|
|
1500 4000 -0 0
|
|
1600 4000 -0 0
|
|
1700 4000 -0 0
|
|
1800 4000 -0 0
|
|
1900 4000 -0 0
|
|
2000 4000 -0 0
|
|
Loop time of 10.5178 on 1 procs for 2000 steps with 4000 atoms
|
|
|
|
Performance: 16429.309 tau/day, 190.154 timesteps/s
|
|
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 1.0701 | 1.0701 | 1.0701 | 0.0 | 10.17
|
|
Neigh | 4.2135 | 4.2135 | 4.2135 | 0.0 | 40.06
|
|
Comm | 0.38276 | 0.38276 | 0.38276 | 0.0 | 3.64
|
|
Output | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.01
|
|
Modify | 4.7076 | 4.7076 | 4.7076 | 0.0 | 44.76
|
|
Other | | 0.1424 | | | 1.35
|
|
|
|
Nlocal: 4000.00 ave 4000 max 4000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 171.000 ave 171 max 171 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 8093.00 ave 8093 max 8093 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 8093
|
|
Ave neighs/atom = 2.0232500
|
|
Neighbor list builds = 1004
|
|
Dangerous builds = 4
|
|
|
|
#Remove any particles that are above z > 0.5*drum_height
|
|
delete_atoms group delgroup
|
|
Deleted 0 atoms, new total = 4000
|
|
|
|
#Add top lid
|
|
region top_wall plane ${xc} ${yc} ${drum_height} 0 0 -1 side in rotate v_theta ${xc} ${yc} 0 0 0 1
|
|
region top_wall plane 15 ${yc} ${drum_height} 0 0 -1 side in rotate v_theta ${xc} ${yc} 0 0 0 1
|
|
region top_wall plane 15 15 ${drum_height} 0 0 -1 side in rotate v_theta ${xc} ${yc} 0 0 0 1
|
|
region top_wall plane 15 15 20 0 0 -1 side in rotate v_theta ${xc} ${yc} 0 0 0 1
|
|
region top_wall plane 15 15 20 0 0 -1 side in rotate v_theta 15 ${yc} 0 0 0 1
|
|
region top_wall plane 15 15 20 0 0 -1 side in rotate v_theta 15 15 0 0 0 1
|
|
fix 5 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region top_wall
|
|
|
|
# 'Turn' drum by switching the direction of gravity
|
|
unfix grav
|
|
unfix ins1
|
|
unfix ins2
|
|
fix grav all gravity 10 vector 0 -1 0
|
|
|
|
variable theta equal 2*PI*elapsed/20000.0
|
|
run 3000
|
|
Per MPI rank memory allocation (min/avg/max) = 19.37 | 19.37 | 19.37 Mbytes
|
|
Step Atoms KinEng v_theta
|
|
2000 4000 65.647582 0
|
|
2100 4000 105.60001 0.031415927
|
|
2200 4000 112.27573 0.062831853
|
|
2300 4000 92.758671 0.09424778
|
|
2400 4000 88.925835 0.12566371
|
|
2500 4000 81.369163 0.15707963
|
|
2600 4000 32.046943 0.18849556
|
|
2700 4000 4.1926368 0.21991149
|
|
2800 4000 3.9933453 0.25132741
|
|
2900 4000 4.5062193 0.28274334
|
|
3000 4000 5.3409521 0.31415927
|
|
3100 4000 6.0165991 0.34557519
|
|
3200 4000 6.606767 0.37699112
|
|
3300 4000 7.3997751 0.40840704
|
|
3400 4000 8.1098807 0.43982297
|
|
3500 4000 8.6552424 0.4712389
|
|
3600 4000 9.8445204 0.50265482
|
|
3700 4000 10.098753 0.53407075
|
|
3800 4000 10.039489 0.56548668
|
|
3900 4000 9.6376278 0.5969026
|
|
4000 4000 9.2598836 0.62831853
|
|
4100 4000 8.7116037 0.65973446
|
|
4200 4000 8.1274117 0.69115038
|
|
4300 4000 7.1487627 0.72256631
|
|
4400 4000 6.2253778 0.75398224
|
|
4500 4000 5.3061398 0.78539816
|
|
4600 4000 4.4319316 0.81681409
|
|
4700 4000 4.205607 0.84823002
|
|
4800 4000 3.2112987 0.87964594
|
|
4900 4000 2.6449777 0.91106187
|
|
5000 4000 2.3475497 0.9424778
|
|
Loop time of 32.4926 on 1 procs for 3000 steps with 4000 atoms
|
|
|
|
Performance: 7977.205 tau/day, 92.329 timesteps/s
|
|
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 8.0124 | 8.0124 | 8.0124 | 0.0 | 24.66
|
|
Neigh | 10.993 | 10.993 | 10.993 | 0.0 | 33.83
|
|
Comm | 0.86697 | 0.86697 | 0.86697 | 0.0 | 2.67
|
|
Output | 0.0021827 | 0.0021827 | 0.0021827 | 0.0 | 0.01
|
|
Modify | 12.367 | 12.367 | 12.367 | 0.0 | 38.06
|
|
Other | | 0.2515 | | | 0.77
|
|
|
|
Nlocal: 4000.00 ave 4000 max 4000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 318.000 ave 318 max 318 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 14807.0 ave 14807 max 14807 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14807
|
|
Ave neighs/atom = 3.7017500
|
|
Neighbor list builds = 2189
|
|
Dangerous builds = 1536
|
|
Total wall time: 0:00:43
|