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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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 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 = 4.12361 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 2.74532 on 4 procs for 100 steps with 32000 atoms
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Pair time (%) = 2.62235 (95.5209)
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Neigh time (%) = 0.0214692 (0.782031)
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Comm time (%) = 0.0812815 (2.96073)
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Outpt time (%) = 4.88758e-05 (0.00178033)
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Other time (%) = 0.0201654 (0.734538)
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Nlocal: 8000 ave 8015 max 7978 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Nghost: 4995 ave 5017 max 4980 min
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Histogram: 1 0 1 1 0 0 0 0 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: 223704 ave 224108 max 223131 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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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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