69 lines
1.7 KiB
Plaintext
69 lines
1.7 KiB
Plaintext
LAMMPS (5 Jun 2010-ICMS)
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# bulk Cu lattice
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variable x index 1
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variable y index 1
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variable z index 1
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variable xx equal 20*$x
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variable xx equal 20*1
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variable yy equal 20*$y
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variable yy equal 20*1
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variable zz equal 20*$z
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variable zz equal 20*1
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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 ${xx} 0 ${yy} 0 ${zz}
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region box block 0 20 0 ${yy} 0 ${zz}
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region box block 0 20 0 20 0 ${zz}
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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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2 by 2 by 2 processor grid
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using 1 OpenMP thread(s) per MPI task
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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 = 2.42594 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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50 781.69049 -109873.35 0 -106640.13 52273.088
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100 801.832 -109957.3 0 -106640.77 51322.821
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Loop time of 1.09877 on 8 procs / 1 threads for 100 steps with 32000 atoms
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Pair time (%) = 0.916688 (83.4283)
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Neigh time (%) = 0.0965632 (8.78828)
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Comm time (%) = 0.0701274 (6.38233)
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Outpt time (%) = 0.00013268 (0.0120753)
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Other time (%) = 0.0152616 (1.38897)
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Nlocal: 4000 ave 4016 max 3983 min
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Histogram: 1 0 1 1 0 2 1 0 1 1
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Nghost: 5840.62 ave 5858 max 5825 min
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Histogram: 1 1 0 2 1 0 2 0 0 1
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Neighs: 150973 ave 151488 max 150424 min
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Histogram: 2 0 0 0 3 0 0 0 2 1
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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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