61 lines
1.5 KiB
Groff
61 lines
1.5 KiB
Groff
LAMMPS (12 Feb 2007)
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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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Lattice spacing in x,y,z = 3.615 3.615 3.615
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region box block 0 $x 0 $y 0 $z
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region box block 0 40 0 $y 0 $z
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region box block 0 40 0 40 0 $z
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region box block 0 40 0 40 0 40
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create_box 1 box
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Created box = (0 0 0) to (144.6 144.6 144.6)
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2 by 2 by 2 processor grid
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create_atoms 1
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Created 256000 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 = 14.9873 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1600 -906240 0 -853295.25 18704.085
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50 799.88728 -879586.61 0 -853117.96 51535.434
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100 784.70888 -879086.24 0 -853119.86 51937.46
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Loop time of 23.2889 on 8 procs for 100 steps with 256000 atoms
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Pair time (%) = 19.0116 (81.6336)
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Neigh time (%) = 1.94885 (8.36816)
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Comm time (%) = 1.4661 (6.29526)
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Outpt time (%) = 0.00339171 (0.0145637)
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Other time (%) = 0.85899 (3.68841)
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Nlocal: 32000 ave 32128 max 31853 min
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Histogram: 1 0 0 2 0 1 1 2 0 1
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Nghost: 19909.9 ave 20057 max 19782 min
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Histogram: 1 0 2 1 1 0 1 1 0 1
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Neighs: 1.20868e+06 ave 1.21395e+06 max 1.20304e+06 min
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Histogram: 1 2 0 0 0 0 2 2 0 1
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Total # of neighbors = 9669450
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Ave neighs/atom = 37.7713
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Neighbor list builds = 14
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Dangerous builds = 0
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