54 lines
1.6 KiB
Groff
54 lines
1.6 KiB
Groff
LAMMPS (23 Sep 2010)
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# EIM benchmark
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# if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single
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# crystal can be annealed to the correct NaCl type of NaCl polycrystals
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units metal
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atom_style atomic
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read_data data.eim
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orthogonal box = (-0.5 -0.5 -0.5) to (71.58 143.66 71.58)
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1 by 4 by 1 processor grid
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32000 atoms
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32000 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 every 1
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timestep 0.0005
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thermo_style custom step pe pxx pyy pzz temp
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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 1400.0 0.1 aniso 0.0 0.0 0.1
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# anneal in much longer run
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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 = 4.21257 Mbytes
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Step PotEng Pxx Pyy Pzz Temp
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0 -90567.58 -117883.6 -118039.81 -117894.07 1400
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100 -91997.012 -4104.7052 -4138.276 -4145.8936 944.10136
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Loop time of 7.92016 on 4 procs for 100 steps with 32000 atoms
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Pair time (%) = 7.1355 (90.0929)
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Neigh time (%) = 0.436036 (5.50539)
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Comm time (%) = 0.17008 (2.14743)
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Outpt time (%) = 0.000169754 (0.00214332)
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Other time (%) = 0.17837 (2.2521)
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Nlocal: 8000 ave 8001 max 7999 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Nghost: 9458.75 ave 9467 max 9447 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Neighs: 395540 ave 396778 max 394076 min
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Histogram: 1 0 0 1 0 0 0 1 0 1
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Total # of neighbors = 1582160
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Ave neighs/atom = 49.4425
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Neighbor list builds = 22
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Dangerous builds = 0
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