139 lines
4.6 KiB
Groff
139 lines
4.6 KiB
Groff
LAMMPS (29 Jun 2018)
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# pouring 3d rounded polyhedron bodies
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variable steps index 6000
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units lj
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boundary p p fm
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comm_modify vel yes
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atom_style body rounded/polyhedron 1 8
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atom_modify map array
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region reg block 0 50 0 50 0 50 units box
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create_box 4 reg
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Created orthogonal box = (0 0 0) to (50 50 50)
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1 by 1 by 1 MPI processor grid
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variable cut_inner equal 0.5
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variable k_n equal 100
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variable k_na equal 5
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variable c_n equal 20
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variable c_t equal 5
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variable mu equal 0
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variable A_ua equal 1
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pair_style body/rounded/polyhedron ${c_n} ${c_t} ${mu} ${A_ua} ${cut_inner}
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pair_style body/rounded/polyhedron 20 ${c_t} ${mu} ${A_ua} ${cut_inner}
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pair_style body/rounded/polyhedron 20 5 ${mu} ${A_ua} ${cut_inner}
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pair_style body/rounded/polyhedron 20 5 0 ${A_ua} ${cut_inner}
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pair_style body/rounded/polyhedron 20 5 0 1 ${cut_inner}
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pair_style body/rounded/polyhedron 20 5 0 1 0.5
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pair_coeff * * ${k_n} ${k_na}
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pair_coeff * * 100 ${k_na}
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pair_coeff * * 100 5
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neighbor 0.5 bin
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neigh_modify every 1 delay 0 check yes
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timestep 0.001
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fix 1 all nve/body
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fix 2 all gravity 1.0 spherical 0.0 -180.0
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molecule object molecule.cube molecule.tetra toff 1 molecule.rod3d toff 2 molecule.point3d toff 3
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Read molecule object:
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1 atoms with max type 1
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0 bonds with max type 0
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0 angles with max type 0
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0 dihedrals with max type 0
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0 impropers with max type 0
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Read molecule object:
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1 atoms with max type 2
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0 bonds with max type 0
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0 angles with max type 0
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0 dihedrals with max type 0
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0 impropers with max type 0
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Read molecule object:
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1 atoms with max type 3
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0 bonds with max type 0
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0 angles with max type 0
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0 dihedrals with max type 0
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0 impropers with max type 0
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Read molecule object:
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1 atoms with max type 4
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0 bonds with max type 0
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0 angles with max type 0
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0 dihedrals with max type 0
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0 impropers with max type 0
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region slab block 5 45 5 45 25 35 units box
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fix ins all pour 500 0 4767548 vol 0.4 10 region slab mol object molfrac 0.25 0.25 0.25 0.25
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Particle insertion: 134 every 4472 steps, 500 by step 13417
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fix 4 all wall/body/polyhedron 2000 50 50 zplane 0.0 NULL
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#compute 1 all body/local type 1 2 3
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#dump 1 all local 1000 dump.polyhedron index c_1[1] c_1[2] c_1[3] c_1[4]
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#dump 10 all custom 1000 tmp.dump id type x y z radius
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thermo_style custom step atoms ke pe etotal press
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thermo 1000
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#dump 2 all image 500 image.*.jpg type type # zoom 1.5 adiam 1.5 body type 0 0 view 75 15
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#dump_modify 2 pad 6
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run ${steps}
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run 6000
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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 = 5
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ghost atom cutoff = 5
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binsize = 2.5, bins = 20 20 20
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair body/rounded/polyhedron, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/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) = 0.5065 | 0.5065 | 0.5065 Mbytes
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Step Atoms KinEng PotEng TotEng Press
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0 0 -0 0 0 0
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1000 134 -0 0.00083010524 0.00083010524 -2.1515152e-06
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2000 134 -0 -0.00069962476 -0.00069962476 -1.4170663e-08
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3000 134 -0 -0.00069962687 -0.00069962687 -4.1478181e-11
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4000 134 -0 -0.00069962687 -0.00069962687 -1.2141026e-13
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5000 268 -0 0.014969705 0.014969705 3.0797164e-05
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6000 268 -0 0.042467887 0.042467887 0.00056148005
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Loop time of 0.634737 on 1 procs for 6000 steps with 268 atoms
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Performance: 816716.196 tau/day, 9452.734 timesteps/s
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100.0% CPU use with 1 MPI tasks x no 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 | 0.41391 | 0.41391 | 0.41391 | 0.0 | 65.21
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Neigh | 0.010547 | 0.010547 | 0.010547 | 0.0 | 1.66
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Comm | 0.0030921 | 0.0030921 | 0.0030921 | 0.0 | 0.49
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Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02
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Modify | 0.19736 | 0.19736 | 0.19736 | 0.0 | 31.09
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Other | | 0.009719 | | | 1.53
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Nlocal: 268 ave 268 max 268 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3 ave 3 max 3 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 68 ave 68 max 68 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 68
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Ave neighs/atom = 0.253731
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Neighbor list builds = 168
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Dangerous builds = 0
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Total wall time: 0:00:00
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