forked from lijiext/lammps
64 lines
2.1 KiB
Groff
64 lines
2.1 KiB
Groff
LAMMPS (29 Jun 2012)
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# AIREBO polyethelene benchmark
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units metal
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atom_style atomic
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read_data data.airebo
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orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
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1 by 1 by 1 MPI processor grid
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60 atoms
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replicate 17 16 2
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orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
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1 by 1 by 1 MPI processor grid
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32640 atoms
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neighbor 0.5 bin
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neigh_modify delay 5 every 1
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pair_style airebo 3.0 1 1
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pair_coeff * * CH.airebo C H
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velocity all create 300.0 761341
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fix 1 all nve
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timestep 0.0005
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thermo 10
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run 100
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Memory usage per processor = 105.507 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 300 -139299.7 0 -138034.03 8830.3329
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10 143.00954 -138633.58 0 -138030.23 32329.276
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20 219.32814 -138956.58 0 -138031.25 -3487.5421
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30 120.47567 -138535.14 0 -138026.86 11367.446
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40 158.54609 -138696.2 0 -138027.31 13272.949
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50 92.336357 -138415.63 0 -138026.07 23805.366
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60 182.26046 -138797.42 0 -138028.48 33008.508
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70 153.25324 -138676.08 0 -138029.52 3951.7505
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80 173.39519 -138762.84 0 -138031.3 20742.112
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90 193.98121 -138849.35 0 -138030.96 -10033.519
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100 193.18028 -138846.08 0 -138031.07 31990.015
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Loop time of 106.235 on 1 procs for 100 steps with 32640 atoms
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Pair time (%) = 97.6504 (91.919)
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Neigh time (%) = 8.44267 (7.94714)
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Comm time (%) = 0.0546622 (0.0514539)
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Outpt time (%) = 0.00114608 (0.00107881)
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Other time (%) = 0.0864127 (0.0813409)
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Nlocal: 32640 ave 32640 max 32640 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 48220 ave 48220 max 48220 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 2.22341e+07 ave 2.22341e+07 max 2.22341e+07 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 22234140
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Ave neighs/atom = 681.193
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Neighbor list builds = 8
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Dangerous builds = 0
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