89 lines
2.9 KiB
Groff
89 lines
2.9 KiB
Groff
LAMMPS (10 Feb 2021)
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# 3d Lennard-Jones melt
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variable x index 1
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variable y index 1
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variable z index 1
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variable xx equal 20*$x
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variable xx equal 20*1
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variable yy equal 20*$y
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variable yy equal 20*1
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variable zz equal 20*$z
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variable zz equal 20*1
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units real
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lattice fcc 4.4300
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Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
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region box block 0 ${xx} 0 ${yy} 0 ${zz}
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region box block 0 20 0 ${yy} 0 ${zz}
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region box block 0 20 0 20 0 ${zz}
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region box block 0 20 0 20 0 20
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create_box 1 box
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Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 32000 atoms
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create_atoms CPU = 0.001 seconds
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pair_style lj/cut 8.1500
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pair_coeff 1 1 0.0104 3.4000
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#pair_style kim LennardJones_Ar
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#pair_coeff * * Ar
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mass 1 39.95
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velocity all create 200.0 232345 loop geom
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
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run 100
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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 = 8.45
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ghost atom cutoff = 8.45
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binsize = 4.225, bins = 21 21 21
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, 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) = 7.633 | 7.633 | 7.633 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 200 6290.8194 0 25367.408 6750.7421
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100 98.747096 15900.676 0 25319.465 10184.453
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Loop time of 0.561006 on 4 procs for 100 steps with 32000 atoms
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Performance: 15.401 ns/day, 1.558 hours/ns, 178.251 timesteps/s
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99.6% CPU use with 4 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 | 0.48486 | 0.48676 | 0.48817 | 0.2 | 86.77
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Neigh | 0.040698 | 0.04091 | 0.041066 | 0.1 | 7.29
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Comm | 0.016616 | 0.01811 | 0.0202 | 1.1 | 3.23
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Output | 3e-05 | 3.575e-05 | 4.7e-05 | 0.0 | 0.01
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Modify | 0.008934 | 0.009025 | 0.009142 | 0.1 | 1.61
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Other | | 0.006161 | | | 1.10
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Nlocal: 8000.00 ave 8012 max 7989 min
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Histogram: 1 0 0 0 2 0 0 0 0 1
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Nghost: 9131.00 ave 9142 max 9119 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Neighs: 490066.0 ave 491443 max 489273 min
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Histogram: 2 0 0 0 1 0 0 0 0 1
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Total # of neighbors = 1960266
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Ave neighs/atom = 61.258313
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Neighbor list builds = 3
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Dangerous builds = 0
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Total wall time: 0:00:00
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