forked from lijiext/lammps
55 lines
1.4 KiB
Groff
55 lines
1.4 KiB
Groff
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LAMMPS (29 Jun 2012)
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# bulk Si via Stillinger-Weber
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units metal
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atom_style atomic
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lattice diamond 5.431
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Lattice spacing in x,y,z = 5.431 5.431 5.431
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region box block 0 20 0 20 0 10
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create_box 1 box
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Created orthogonal box = (0 0 0) to (108.62 108.62 54.31)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 32000 atoms
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pair_style sw
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pair_coeff * * Si.sw Si
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mass 1 28.06
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velocity all create 1000.0 376847 loop geom
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neighbor 1.0 bin
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neigh_modify delay 5 every 1
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fix 1 all nve
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timestep 0.001
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run 100
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Memory usage per processor = 12.3488 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1000 -138771.2 0 -134635 6866.6499
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100 508.80533 -136736.12 0 -134631.6 6361.7858
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Loop time of 10.501 on 1 procs for 100 steps with 32000 atoms
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Pair time (%) = 10.3268 (98.3417)
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Neigh time (%) = 0.0839791 (0.799726)
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Comm time (%) = 0.015074 (0.143549)
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Outpt time (%) = 0.00010705 (0.00101943)
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Other time (%) = 0.0749753 (0.713983)
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Nlocal: 32000 ave 32000 max 32000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 12495 ave 12495 max 12495 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 894818 ave 894818 max 894818 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 894818
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Ave neighs/atom = 27.9631
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Neighbor list builds = 2
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Dangerous builds = 0
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