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LAMMPS (29 Jun 2012)
# REBO polyethelene benchmark
units metal
atom_style atomic
read_data data.rebo
orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
1 by 1 by 4 MPI processor grid
60 atoms
replicate 17 16 2
orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
2 by 2 by 1 MPI processor grid
32640 atoms
neighbor 0.5 bin
neigh_modify delay 5 every 1
pair_style rebo
pair_coeff * * CH.airebo C H
velocity all create 300.0 761341
fix 1 all nve
timestep 0.0005
thermo 10
run 100
Memory usage per processor = 10.6691 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -138442.48 0 -137176.8 2464.5258
10 161.83836 -137855.93 0 -137173.14 14222.57
20 212.11275 -138067.85 0 -137172.96 -26955.685
30 118.6053 -137669.82 0 -137169.43 -14705.957
40 192.52805 -137982.54 0 -137170.28 -6869.6528
50 121.53391 -137682.34 0 -137169.59 4940.722
60 202.88352 -138028.88 0 -137172.93 15911.927
70 195.08113 -137996.06 0 -137173.03 -12031.849
80 230.84583 -138148.96 0 -137175.04 -8565.0012
90 166.26203 -137874.27 0 -137172.83 -31552.577
100 191.03117 -137977.88 0 -137171.94 -1153.5542
Loop time of 2.87679 on 4 procs for 100 steps with 32640 atoms
Pair time (%) = 2.04788 (71.1861)
Neigh time (%) = 0.68543 (23.8262)
Comm time (%) = 0.116537 (4.05095)
Outpt time (%) = 0.000668228 (0.0232282)
Other time (%) = 0.0262787 (0.913474)
Nlocal: 8160 ave 8166 max 8154 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost: 11696.2 ave 11703 max 11691 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 1.21817e+06 ave 1.22026e+06 max 1.21648e+06 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Total # of neighbors = 4872694
Ave neighs/atom = 149.286
Neighbor list builds = 8
Dangerous builds = 0
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