55 lines
1.5 KiB
Groff
55 lines
1.5 KiB
Groff
LAMMPS (4 Sep 2010)
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# NaCl test problem for embedded atom method (EIM) potential
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units metal
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atom_style atomic
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boundary p p p
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lattice diamond 5.0
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Lattice spacing in x,y,z = 5 5 5
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read_data data.eim
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orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
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1 by 1 by 1 processor grid
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2000 atoms
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2000 velocities
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pair_style eim
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pair_coeff * * Na Cl ffield.eim Na Cl
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neighbor 0.3 bin
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neigh_modify delay 0
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timestep 0.001
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thermo_style custom step pe pxx pyy pzz temp
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thermo 50
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velocity all create 1400.0 43454 dist gaussian mom yes
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fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
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run 100
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Memory usage per processor = 1.8784 Mbytes
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Step PotEng Pxx Pyy Pzz Temp
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0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
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50 -5774.4337 865.73356 874.29837 679.99459 888.89401
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100 -5752.6028 652.10345 601.94922 670.57848 780.52664
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Loop time of 1.88106 on 1 procs for 100 steps with 2000 atoms
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Pair time (%) = 1.735 (92.2349)
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Neigh time (%) = 0.114158 (6.06882)
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Comm time (%) = 0.00759554 (0.40379)
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Outpt time (%) = 0.000128269 (0.00681897)
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Other time (%) = 0.0241838 (1.28564)
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Nlocal: 2000 ave 2000 max 2000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 4143 ave 4143 max 4143 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 99953 ave 99953 max 99953 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 99953
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Ave neighs/atom = 49.9765
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Neighbor list builds = 19
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Dangerous builds = 0
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