forked from lijiext/lammps
272 lines
11 KiB
Groff
272 lines
11 KiB
Groff
LAMMPS (29 Mar 2019)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88)
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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 0 0) to (30 30 50)
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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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comm_modify vel yes
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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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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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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 ${name}.dump id type radius mass x y z
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dump 1 all custom 100 rotating_drum_two_types.dump id type radius mass x y z
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#For removal later
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compute 1 all property/atom radius
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variable zmax atom z+c_1>0.5*${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 2.0709 on 4 procs for 2000 steps with 4000 atoms
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Performance: 83442.024 tau/day, 965.764 timesteps/s
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97.7% 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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---------------------------------------------------------------
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Pair | 0.24679 | 0.26336 | 0.28853 | 3.0 | 12.72
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Neigh | 0.52279 | 0.5332 | 0.53858 | 0.9 | 25.75
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Comm | 0.17418 | 0.20253 | 0.23266 | 4.7 | 9.78
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Output | 0.092897 | 0.093531 | 0.09515 | 0.3 | 4.52
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Modify | 0.88151 | 0.89571 | 0.90582 | 0.9 | 43.25
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Other | | 0.08257 | | | 3.99
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Nlocal: 1000 ave 1001 max 999 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 267.75 ave 276 max 262 min
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Histogram: 1 0 1 0 1 0 0 0 0 1
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Neighs: 2031.5 ave 2091 max 1958 min
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Histogram: 1 0 0 0 1 0 0 1 0 1
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Total # of neighbors = 8126
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Ave neighs/atom = 2.0315
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Neighbor list builds = 1004
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Dangerous builds = 3
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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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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) = 21.6 | 22.6 | 23.82 Mbytes
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Step Atoms KinEng v_theta
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2000 4000 64.255821 0
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2100 4000 106.47082 0.031415927
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2200 4000 121.52634 0.062831853
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2300 4000 87.748818 0.09424778
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2400 4000 82.712784 0.12566371
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2500 4000 90.618713 0.15707963
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2600 4000 30.096031 0.18849556
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2700 4000 4.0838611 0.21991149
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2800 4000 3.7485959 0.25132741
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2900 4000 4.2159774 0.28274334
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3000 4000 4.8730048 0.31415927
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3100 4000 5.6109465 0.34557519
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3200 4000 6.4290528 0.37699112
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3300 4000 7.2699677 0.40840704
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3400 4000 8.0895944 0.43982297
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3500 4000 8.7222781 0.4712389
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3600 4000 9.133205 0.50265482
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3700 4000 9.3404584 0.53407075
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3800 4000 9.3359844 0.56548668
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3900 4000 9.0916854 0.5969026
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4000 4000 8.5596424 0.62831853
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4100 4000 7.9734883 0.65973446
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4200 4000 7.2154383 0.69115038
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4300 4000 6.7039232 0.72256631
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4400 4000 6.1542738 0.75398224
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4500 4000 5.4049454 0.78539816
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4600 4000 4.4603192 0.81681409
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4700 4000 3.6197985 0.84823002
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4800 4000 2.9895571 0.87964594
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4900 4000 2.5314553 0.91106187
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5000 4000 2.2645533 0.9424778
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Loop time of 6.64209 on 4 procs for 3000 steps with 4000 atoms
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Performance: 39023.861 tau/day, 451.665 timesteps/s
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96.6% 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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---------------------------------------------------------------
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Pair | 1.8376 | 2.126 | 2.3131 | 12.6 | 32.01
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Neigh | 0.97762 | 1.0518 | 1.1337 | 5.4 | 15.84
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Comm | 0.53699 | 0.84265 | 1.2325 | 27.6 | 12.69
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Output | 0.13922 | 0.14159 | 0.14388 | 0.4 | 2.13
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Modify | 1.8815 | 2.1026 | 2.3368 | 11.2 | 31.66
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Other | | 0.3774 | | | 5.68
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Nlocal: 1000 ave 1256 max 744 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 579.5 ave 789 max 498 min
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Histogram: 2 1 0 0 0 0 0 0 0 1
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Neighs: 3696.25 ave 4853 max 2590 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 14785
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Ave neighs/atom = 3.69625
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Neighbor list builds = 1230
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Dangerous builds = 676
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Total wall time: 0:00:08
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