forked from lijiext/lammps
53 lines
1.3 KiB
Groff
53 lines
1.3 KiB
Groff
LAMMPS (29 Jun 2012)
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# bulk Ni in ADP
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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 adp
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pair_coeff * * Ni.adp Ni
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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 = 8.14011 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1600 -142400 0 -135782.09 20259.105
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100 793.05485 -139023.13 0 -135742.9 32175.694
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Loop time of 4.95441 on 4 procs for 100 steps with 32000 atoms
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Pair time (%) = 4.6421 (93.6964)
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Neigh time (%) = 0.176992 (3.57242)
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Comm time (%) = 0.110454 (2.22941)
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Outpt time (%) = 7.62939e-05 (0.00153992)
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Other time (%) = 0.0247837 (0.500235)
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Nlocal: 8000 ave 8044 max 7960 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Nghost: 9131 ave 9171 max 9087 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Neighs: 334259 ave 336108 max 332347 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Total # of neighbors = 1337035
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Ave neighs/atom = 41.7823
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Neighbor list builds = 13
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Dangerous builds = 0
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