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lammps/bench-accel/bench_airebo/log.airebo.4
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LAMMPS (15 Jan 2012-ICMS)
# 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 = 29.7754 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -139300.72 0 -138035.04 8723.8288
10 143.01157 -138634.6 0 -138031.25 32225.46
20 219.32136 -138957.56 0 -138032.26 -3600.9389
30 120.49865 -138536.25 0 -138027.88 11258.718
40 158.53643 -138697.17 0 -138028.32 13161.818
50 92.366125 -138416.77 0 -138027.08 23698.124
60 182.22567 -138798.29 0 -138029.49 32900.817
70 153.27982 -138677.21 0 -138030.53 3847.2831
80 173.36345 -138763.71 0 -138032.3 20642.085
90 193.98088 -138850.35 0 -138031.96 -10141.446
100 193.18537 -138847.11 0 -138032.08 31882.117
Loop time of 30.3991 on 4 procs for 100 steps with 32640 atoms
Pair time (%) = 26.6061 (87.5227)
Neigh time (%) = 3.09214 (10.1718)
Comm time (%) = 0.668758 (2.19993)
Output time (%) = 0.000805557 (0.00264994)
Modify time (%) = 0.0164514 (0.0541181)
Other time (%) = 0.0148212 (0.0487553)
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: 5.55853e+06 ave 5.57116e+06 max 5.54428e+06 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Total # of neighbors = 22234132
Ave neighs/atom = 681.193
Neighbor list builds = 8
Dangerous builds = 0
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