forked from lijiext/lammps
56 lines
1.4 KiB
Groff
56 lines
1.4 KiB
Groff
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LAMMPS (29 Jun 2012)
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# bulk Ni in MEAM
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units metal
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atom_style atomic
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lattice fcc 3.52
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Lattice spacing in x,y,z = 3.52 3.52 3.52
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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 (70.4 70.4 70.4)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 32000 atoms
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pair_style meam
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pair_coeff * * library.meam Ni4 Ni.meam Ni4
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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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thermo 50
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run 100
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Memory usage per processor = 18.4054 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1600 -142400 0 -135782.09 20259.18
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50 885.10702 -139411.51 0 -135750.54 32425.433
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100 895.5097 -139454.3 0 -135750.3 31804.187
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Loop time of 11.2927 on 4 procs for 100 steps with 32000 atoms
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Pair time (%) = 10.9598 (97.0519)
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Neigh time (%) = 0.155562 (1.37754)
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Comm time (%) = 0.149276 (1.32188)
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Outpt time (%) = 0.000140548 (0.00124459)
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Other time (%) = 0.0279386 (0.247404)
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Nlocal: 8000 ave 8045 max 7947 min
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Histogram: 1 0 0 1 0 0 0 1 0 1
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Nghost: 6066.75 ave 6120 max 6021 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Neighs: 195090 ave 196403 max 193697 min
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Histogram: 1 0 0 1 0 0 0 1 0 1
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FullNghs: 390180 ave 392616 max 387490 min
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Histogram: 1 0 0 1 0 0 0 1 0 1
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Total # of neighbors = 1560720
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Ave neighs/atom = 48.7725
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Neighbor list builds = 8
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Dangerous builds = 0
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