60 lines
1.4 KiB
Groff
60 lines
1.4 KiB
Groff
LAMMPS (1 Oct 2006)
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# bulk Cu lattice
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variable x index 20
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variable y index 20
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variable z index 20
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units metal
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atom_style atomic
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lattice fcc 3.615
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region box block 0 $x 0 $y 0 $z
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region box block 0 20 0 $y 0 $z
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region box block 0 20 0 20 0 $z
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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 box = (0 0 0) to (72.3 72.3 72.3)
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2 by 2 by 2 processor grid
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create_atoms 1
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Created 32000 atoms
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pair_style eam
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pair_coeff 1 1 cuu3.eam
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velocity all create 1600.0 376847 loop geom
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neighbor 1.0 bin
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neigh_modify every 1 delay 5 check yes
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fix 1 all nve
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timestep 0.005
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thermo 50
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run 100
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Memory usage per processor = 2.51765 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1600 -113280 0 -106662.35 18700.769
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50 781.34228 -109870.68 0 -106639.02 52610.512
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100 792.17919 -109916.28 0 -106639.81 51732.452
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Loop time of 2.76732 on 8 procs for 100 steps with 32000 atoms
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Pair time (%) = 2.17097 (78.4503)
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Neigh time (%) = 0.18389 (6.64505)
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Comm time (%) = 0.337954 (12.2123)
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Outpt time (%) = 0.000817209 (0.0295307)
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Other time (%) = 0.0736872 (2.66277)
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Nlocal: 4000 ave 4026 max 3981 min
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Histogram: 1 1 0 2 1 2 0 0 0 1
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Nghost: 5840.62 ave 5860 max 5815 min
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Histogram: 1 0 0 0 3 0 2 0 1 1
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Neighs: 151237 ave 152083 max 150650 min
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Histogram: 2 1 0 0 3 0 1 0 0 1
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Total # of neighbors = 1209898
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Ave neighs/atom = 37.8093
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Neighbor list builds = 13
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Dangerous builds = 0
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