forked from lijiext/lammps
272 lines
11 KiB
Groff
272 lines
11 KiB
Groff
LAMMPS (29 Oct 2020)
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using 1 OpenMP thread(s) per MPI task
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# pour two types of particles (cohesive and non-cohesive) into cylinder
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# 'turn' cylinder by changing direction of gravity, then rotate it.
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# This simulates a rotating drum powder characterization experiment.
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variable name string rotating_drum_two_types
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atom_style sphere
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units lj
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###############################################
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# Geometry-related parameters
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###############################################
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variable boxx equal 30
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variable boxy equal 30
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variable boxz equal 50
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variable drum_rad equal ${boxx}*0.5
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variable drum_rad equal 30*0.5
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variable drum_height equal 20
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variable xc equal 0.5*${boxx}
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variable xc equal 0.5*30
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variable yc equal 0.5*${boxx}
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variable yc equal 0.5*30
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variable zc equal 0.5*${boxz}
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variable zc equal 0.5*50
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###############################################
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# Particle-related parameters
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###############################################
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variable rlo equal 0.25
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variable rhi equal 0.5
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variable dlo equal 2.0*${rlo}
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variable dlo equal 2.0*0.25
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variable dhi equal 2.0*${rhi}
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variable dhi equal 2.0*0.5
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variable cyl_rad_inner equal ${drum_rad}-1.1*${rhi}
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variable cyl_rad_inner equal 15-1.1*${rhi}
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variable cyl_rad_inner equal 15-1.1*0.5
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variable dens equal 1.0
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variable skin equal 0.4*${rhi}
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variable skin equal 0.4*0.5
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#############
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processors * * 1
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region boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz}
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region boxreg block 0 30 0 ${boxy} 0 ${boxz}
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region boxreg block 0 30 0 30 0 ${boxz}
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region boxreg block 0 30 0 30 0 50
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create_box 2 boxreg
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Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.000000 30.000000 50.000000)
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2 by 2 by 1 MPI processor grid
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change_box all boundary p p f
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Changing box ...
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pair_style granular
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pair_coeff 1 * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji
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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
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variable theta equal 0
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region curved_wall cylinder z ${xc} ${yc} ${drum_rad} 0 ${drum_height} side in rotate v_theta ${xc} ${yc} 0 0 0 1
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region curved_wall cylinder z 15 ${yc} ${drum_rad} 0 ${drum_height} side in rotate v_theta ${xc} ${yc} 0 0 0 1
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region curved_wall cylinder z 15 15 ${drum_rad} 0 ${drum_height} side in rotate v_theta ${xc} ${yc} 0 0 0 1
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region curved_wall cylinder z 15 15 15 0 ${drum_height} side in rotate v_theta ${xc} ${yc} 0 0 0 1
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region curved_wall cylinder z 15 15 15 0 20 side in rotate v_theta ${xc} ${yc} 0 0 0 1
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region curved_wall cylinder z 15 15 15 0 20 side in rotate v_theta 15 ${yc} 0 0 0 1
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region curved_wall cylinder z 15 15 15 0 20 side in rotate v_theta 15 15 0 0 0 1
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region bottom_wall plane ${xc} ${yc} 0 0 0 1 side in rotate v_theta ${xc} ${yc} 0 0 0 1
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region bottom_wall plane 15 ${yc} 0 0 0 1 side in rotate v_theta ${xc} ${yc} 0 0 0 1
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region bottom_wall plane 15 15 0 0 0 1 side in rotate v_theta ${xc} ${yc} 0 0 0 1
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region bottom_wall plane 15 15 0 0 0 1 side in rotate v_theta 15 ${yc} 0 0 0 1
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region bottom_wall plane 15 15 0 0 0 1 side in rotate v_theta 15 15 0 0 0 1
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region insreg cylinder z ${xc} ${yc} ${cyl_rad_inner} ${drum_height} ${boxz}
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region insreg cylinder z 15 ${yc} ${cyl_rad_inner} ${drum_height} ${boxz}
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region insreg cylinder z 15 15 ${cyl_rad_inner} ${drum_height} ${boxz}
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region insreg cylinder z 15 15 14.45 ${drum_height} ${boxz}
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region insreg cylinder z 15 15 14.45 20 ${boxz}
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region insreg cylinder z 15 15 14.45 20 50
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fix 0 all balance 100 1.0 shift xy 5 1.1
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fix 1 all nve/sphere
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fix grav all gravity 10 vector 0 0 -1
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fix ins1 all pour 2000 1 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens}
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fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens}
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fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens}
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fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens}
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fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens 1 1
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Particle insertion: 9396 every 490 steps, 2000 by step 1
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fix ins2 all pour 2000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens}
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fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens}
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fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens}
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fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens}
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fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens 1 1
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Particle insertion: 9396 every 490 steps, 2000 by step 1
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comm_modify vel yes
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neighbor ${skin} bin
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neighbor 0.2 bin
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neigh_modify delay 0 every 1 check yes
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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
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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
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thermo_style custom step atoms ke v_theta
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thermo_modify lost warn
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thermo 100
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timestep 0.001
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#dump 1 all custom 100 ${name}.dump id type radius mass x y z
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#For removal later
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compute 1 all property/atom radius
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variable zmax atom z+c_1>0.5*${drum_height}
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variable zmax atom z+c_1>0.5*20
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group delgroup dynamic all var zmax every 10000
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dynamic group delgroup defined
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run 2000
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 1.2
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ghost atom cutoff = 1.2
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binsize = 0.6, bins = 50 50 84
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair granular, perpetual
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attributes: half, newton on, size, history
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pair build: half/size/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 12.25 | 12.25 | 12.25 Mbytes
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Step Atoms KinEng v_theta
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0 0 -0 0
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100 4000 -0 0
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200 4000 -0 0
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300 4000 -0 0
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400 4000 -0 0
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500 4000 -0 0
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600 4000 -0 0
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700 4000 -0 0
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800 4000 -0 0
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900 4000 -0 0
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1000 4000 -0 0
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1100 4000 -0 0
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1200 4000 -0 0
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1300 4000 -0 0
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1400 4000 -0 0
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1500 4000 -0 0
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1600 4000 -0 0
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1700 4000 -0 0
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1800 4000 -0 0
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1900 4000 -0 0
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2000 4000 -0 0
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Loop time of 3.86825 on 4 procs for 2000 steps with 4000 atoms
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Performance: 44671.398 tau/day, 517.030 timesteps/s
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96.7% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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Pair | 0.26114 | 0.27918 | 0.28728 | 2.0 | 7.22
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Neigh | 1.2044 | 1.2414 | 1.3105 | 3.7 | 32.09
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Comm | 0.38592 | 0.47065 | 0.51052 | 7.4 | 12.17
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Output | 0.0007236 | 0.0013456 | 0.0024846 | 1.8 | 0.03
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Modify | 1.6217 | 1.6723 | 1.7801 | 5.0 | 43.23
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Other | | 0.2034 | | | 5.26
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Nlocal: 1000.00 ave 1012 max 988 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 269.250 ave 278 max 256 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Neighs: 2060.50 ave 2156 max 1921 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Total # of neighbors = 8242
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Ave neighs/atom = 2.0605000
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Neighbor list builds = 1004
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Dangerous builds = 4
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#Remove any particles that are above z > 0.5*drum_height
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delete_atoms group delgroup
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Deleted 0 atoms, new total = 4000
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#Add top lid
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region top_wall plane ${xc} ${yc} ${drum_height} 0 0 -1 side in rotate v_theta ${xc} ${yc} 0 0 0 1
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region top_wall plane 15 ${yc} ${drum_height} 0 0 -1 side in rotate v_theta ${xc} ${yc} 0 0 0 1
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region top_wall plane 15 15 ${drum_height} 0 0 -1 side in rotate v_theta ${xc} ${yc} 0 0 0 1
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region top_wall plane 15 15 20 0 0 -1 side in rotate v_theta ${xc} ${yc} 0 0 0 1
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region top_wall plane 15 15 20 0 0 -1 side in rotate v_theta 15 ${yc} 0 0 0 1
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region top_wall plane 15 15 20 0 0 -1 side in rotate v_theta 15 15 0 0 0 1
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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
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# 'Turn' drum by switching the direction of gravity
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unfix grav
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unfix ins1
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unfix ins2
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fix grav all gravity 10 vector 0 -1 0
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variable theta equal 2*PI*elapsed/20000.0
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run 3000
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Per MPI rank memory allocation (min/avg/max) = 18.55 | 18.55 | 18.55 Mbytes
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Step Atoms KinEng v_theta
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2000 4000 65.819213 0
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2100 4000 105.02389 0.031415927
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2200 4000 112.02469 0.062831853
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2300 4000 92.271262 0.09424778
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2400 4000 89.369506 0.12566371
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2500 4000 80.910925 0.15707963
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2600 4000 31.620722 0.18849556
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2700 4000 4.3019937 0.21991149
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2800 4000 3.9913967 0.25132741
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2900 4000 4.5203726 0.28274334
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3000 4000 5.484886 0.31415927
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3100 4000 6.1085958 0.34557519
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3200 4000 6.7085635 0.37699112
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3300 4000 7.4787777 0.40840704
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3400 4000 8.2116413 0.43982297
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3500 4000 8.7979302 0.4712389
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3600 4000 9.871649 0.50265482
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3700 4000 10.012426 0.53407075
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3800 4000 9.9067754 0.56548668
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3900 4000 9.725458 0.5969026
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4000 4000 9.3350056 0.62831853
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4100 4000 8.8337295 0.65973446
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4200 4000 8.2712493 0.69115038
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4300 4000 6.9609934 0.72256631
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4400 4000 6.0120294 0.75398224
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4500 4000 5.0490036 0.78539816
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4600 4000 4.2796544 0.81681409
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4700 4000 4.1736483 0.84823002
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4800 4000 3.0860106 0.87964594
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4900 4000 2.6670909 0.91106187
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5000 4000 2.2901814 0.9424778
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Loop time of 10.7627 on 4 procs for 3000 steps with 4000 atoms
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Performance: 24083.252 tau/day, 278.741 timesteps/s
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97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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Pair | 1.6731 | 2.0701 | 2.3327 | 18.9 | 19.23
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Neigh | 2.7389 | 3.1706 | 3.5146 | 15.7 | 29.46
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Comm | 0.93507 | 1.5441 | 2.1182 | 39.1 | 14.35
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Output | 0.0021682 | 0.0044412 | 0.006026 | 2.2 | 0.04
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Modify | 3.0031 | 3.4223 | 3.9262 | 18.3 | 31.80
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Other | | 0.5511 | | | 5.12
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Nlocal: 1000.00 ave 1277 max 723 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 569.750 ave 809 max 454 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Neighs: 3690.50 ave 4937 max 2426 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Total # of neighbors = 14762
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Ave neighs/atom = 3.6905000
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Neighbor list builds = 2187
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Dangerous builds = 1610
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Total wall time: 0:00:14
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