forked from lijiext/lammps
61 lines
1.5 KiB
Groff
61 lines
1.5 KiB
Groff
LAMMPS (5 Oct 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 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 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 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 = 14.6785 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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50 781.55267 -109870.85 0 -106638.19 52764.534
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100 805.29574 -109970.16 0 -106639.3 51178.427
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Loop time of 11.2999 on 1 procs for 100 steps with 32000 atoms
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Pair time (%) = 10.1502 (89.8261)
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Neigh time (%) = 0.871946 (7.71642)
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Comm time (%) = 0.0720956 (0.638021)
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Outpt time (%) = 0.000406027 (0.00359319)
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Other time (%) = 0.205194 (1.81589)
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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: 19910 ave 19910 max 19910 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1.20857e+06 ave 1.20857e+06 max 1.20857e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1208570
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Ave neighs/atom = 37.7678
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Neighbor list builds = 13
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Dangerous builds = 0
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