93 lines
3.0 KiB
Groff
93 lines
3.0 KiB
Groff
LAMMPS (09 Jan 2020)
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units metal
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dimension 3
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boundary p f p
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atom_style atomic
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neighbor 2.0 bin
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# create geometry
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lattice sc 10
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Lattice spacing in x,y,z = 10 10 10
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region box block 0 10 0 10 0 10
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create_box 1 box
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Created orthogonal box = (0 0 0) to (100 100 100)
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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 1000 atoms
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create_atoms CPU = 0 secs
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mass 1 39.95
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# LJ potentials
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pair_style lj/cut 8.5
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pair_coeff * * 0.01 3.4 8.5
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# initial velocities
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velocity all create 300 482748
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fix 1 all nve
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# specular reflection
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fix ywalls all wall/reflect ylo EDGE yhi EDGE
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# run
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thermo 1000
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run 10000
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 10.5
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ghost atom cutoff = 10.5
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binsize = 5.25, bins = 20 20 20
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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) = 3.085 | 3.09 | 3.096 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 300 0 0 38.739265 41.378094
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1000 305.18674 -0.80847964 0 38.600554 42.877223
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2000 313.99246 -1.9948292 0 38.551295 43.475585
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3000 313.86673 -1.987971 0 38.541917 43.155182
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4000 313.11947 -1.8945644 0 38.53883 44.035201
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5000 314.92476 -2.1260059 0 38.540507 42.012978
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6000 313.46259 -1.93896 0 38.538742 44.197131
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7000 314.97475 -2.1392782 0 38.53369 43.91008
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8000 313.88617 -1.9970823 0 38.535317 44.277056
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9000 314.1612 -2.0304174 0 38.537496 43.495036
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10000 315.4836 -2.2052704 0 38.533406 42.624901
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Loop time of 0.337861 on 4 procs for 10000 steps with 1000 atoms
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Performance: 2557.262 ns/day, 0.009 hours/ns, 29597.934 timesteps/s
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96.8% 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 | 0.044001 | 0.059837 | 0.1 | 9.5 | 17.71
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Neigh | 0.0062642 | 0.0090668 | 0.015001 | 3.7 | 2.68
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Comm | 0.144 | 0.18421 | 0.21583 | 6.2 | 54.52
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Output | 0 | 0.0042874 | 0.017 | 11.2 | 1.27
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Modify | 0.031019 | 0.037255 | 0.045001 | 2.7 | 11.03
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Other | | 0.0432 | | | 12.79
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Nlocal: 250 ave 278 max 220 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 277.5 ave 302 max 252 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Neighs: 568 ave 709 max 391 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Total # of neighbors = 2272
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Ave neighs/atom = 2.272
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Neighbor list builds = 86
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Dangerous builds = 0
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Total wall time: 0:00:00
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