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lammps/bench/POTENTIALS/log.26Jun12.airebo.4
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LAMMPS (29 Jun 2012)
# AIREBO polyethelene benchmark
units metal
atom_style atomic
read_data data.airebo
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 airebo 3.0 1 1
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 = 29.8097 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -139299.7 0 -138034.03 8830.3329
10 143.00954 -138633.58 0 -138030.23 32329.276
20 219.32814 -138956.58 0 -138031.25 -3487.5421
30 120.47567 -138535.14 0 -138026.86 11367.446
40 158.54609 -138696.2 0 -138027.31 13272.949
50 92.336357 -138415.63 0 -138026.07 23805.366
60 182.26046 -138797.42 0 -138028.48 33008.508
70 153.25324 -138676.08 0 -138029.52 3951.7505
80 173.39519 -138762.84 0 -138031.3 20742.112
90 193.98121 -138849.35 0 -138030.96 -10033.519
100 193.18028 -138846.08 0 -138031.07 31990.015
Loop time of 29.0637 on 4 procs for 100 steps with 32640 atoms
Pair time (%) = 25.1182 (86.4249)
Neigh time (%) = 2.97429 (10.2337)
Comm time (%) = 0.940242 (3.23511)
Outpt time (%) = 0.000824273 (0.00283609)
Other time (%) = 0.0300676 (0.103454)
Nlocal: 8160 ave 8177 max 8143 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost: 22625.5 ave 22644 max 22608 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 5.55854e+06 ave 5.57118e+06 max 5.54428e+06 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Total # of neighbors = 22234140
Ave neighs/atom = 681.193
Neighbor list builds = 8
Dangerous builds = 0
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