forked from lijiext/lammps
64 lines
2.1 KiB
Groff
64 lines
2.1 KiB
Groff
LAMMPS (29 Jun 2012)
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# REBO polyethelene benchmark
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units metal
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atom_style atomic
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read_data data.rebo
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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 4 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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2 by 2 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 rebo
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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 = 10.6691 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 300 -138442.48 0 -137176.8 2464.5258
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10 161.83836 -137855.93 0 -137173.14 14222.57
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20 212.11275 -138067.85 0 -137172.96 -26955.685
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30 118.6053 -137669.82 0 -137169.43 -14705.957
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40 192.52805 -137982.54 0 -137170.28 -6869.6528
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50 121.53391 -137682.34 0 -137169.59 4940.722
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60 202.88352 -138028.88 0 -137172.93 15911.927
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70 195.08113 -137996.06 0 -137173.03 -12031.849
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80 230.84583 -138148.96 0 -137175.04 -8565.0012
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90 166.26203 -137874.27 0 -137172.83 -31552.577
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100 191.03117 -137977.88 0 -137171.94 -1153.5542
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Loop time of 2.87679 on 4 procs for 100 steps with 32640 atoms
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Pair time (%) = 2.04788 (71.1861)
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Neigh time (%) = 0.68543 (23.8262)
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Comm time (%) = 0.116537 (4.05095)
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Outpt time (%) = 0.000668228 (0.0232282)
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Other time (%) = 0.0262787 (0.913474)
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Nlocal: 8160 ave 8166 max 8154 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Nghost: 11696.2 ave 11703 max 11691 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 1.21817e+06 ave 1.22026e+06 max 1.21648e+06 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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Total # of neighbors = 4872694
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Ave neighs/atom = 149.286
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Neighbor list builds = 8
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Dangerous builds = 0
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