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lammps/bench/POTENTIALS/log.26Jun12.rebo.1
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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 1 MPI processor grid
60 atoms
replicate 17 16 2
orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
1 by 1 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 = 33.1619 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 10.3821 on 1 procs for 100 steps with 32640 atoms
Pair time (%) = 8.10849 (78.1005)
Neigh time (%) = 2.15209 (20.7288)
Comm time (%) = 0.0356007 (0.342904)
Outpt time (%) = 0.00113368 (0.0109195)
Other time (%) = 0.0848057 (0.816844)
Nlocal: 32640 ave 32640 max 32640 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 26746 ave 26746 max 26746 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 4.87269e+06 ave 4.87269e+06 max 4.87269e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 4872694
Ave neighs/atom = 149.286
Neighbor list builds = 8
Dangerous builds = 0
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