forked from lijiext/lammps
55 lines
1.4 KiB
Groff
55 lines
1.4 KiB
Groff
LAMMPS (29 Jun 2012)
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# bulk Si via Tersoff
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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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2 by 2 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 tersoff
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pair_coeff * * Si.tersoff 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 = 3.7734 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1000 -148173.19 0 -144036.99 7019.4434
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100 430.57813 -145815.61 0 -144034.65 -14550.734
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Loop time of 3.05629 on 4 procs for 100 steps with 32000 atoms
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Pair time (%) = 2.97947 (97.4868)
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Neigh time (%) = 0.0181618 (0.594243)
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Comm time (%) = 0.0390878 (1.27893)
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Outpt time (%) = 4.84586e-05 (0.00158554)
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Other time (%) = 0.0195136 (0.638475)
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Nlocal: 8000 ave 8005 max 7993 min
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Histogram: 1 0 0 0 0 1 0 1 0 1
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Nghost: 4580.25 ave 4593 max 4567 min
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Histogram: 1 0 0 1 0 0 0 1 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 132625 ave 132785 max 132562 min
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Histogram: 2 1 0 0 0 0 0 0 0 1
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Total # of neighbors = 530500
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Ave neighs/atom = 16.5781
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Neighbor list builds = 2
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Dangerous builds = 0
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