52 lines
1.3 KiB
Groff
52 lines
1.3 KiB
Groff
LAMMPS (23 Sep 2010)
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# bulk Cu
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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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Lattice spacing in x,y,z = 3.615 3.615 3.615
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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 orthogonal box = (0 0 0) to (72.3 72.3 72.3)
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1 by 1 by 1 processor grid
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create_atoms 1 box
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Created 32000 atoms
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pair_style eam
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pair_coeff 1 1 Cu_u3.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 delay 5 every 1
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fix 1 all nve
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timestep 0.005
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run 100
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Memory usage per processor = 13.3815 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1600 -113280 0 -106662.09 18703.573
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100 801.832 -109957.3 0 -106640.77 51322.821
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Loop time of 11.4876 on 1 procs for 100 steps with 32000 atoms
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Pair time (%) = 10.3165 (89.8054)
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Neigh time (%) = 0.887185 (7.72297)
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Comm time (%) = 0.0737147 (0.641689)
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Outpt time (%) = 0.000213146 (0.00185544)
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Other time (%) = 0.210008 (1.82812)
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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: 19909 ave 19909 max 19909 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1207784
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Ave neighs/atom = 37.7433
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Neighbor list builds = 13
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Dangerous builds = 0
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