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lammps/test-user-omp/bench_airebo/log.airebo.4
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LAMMPS (11 Nov 2013-ICMS)
using 1 OpenMP thread(s) per MPI task
orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
1 by 1 by 4 MPI processor grid
WARNING: Recommended atom style in data file differs (../read_data.cpp:255)
60 atoms
orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
2 by 2 by 1 MPI processor grid
32640 atoms
Memory usage per processor = 29.5119 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -139300.72 0 -138035.04 8820.6458
10 143.01032 -138634.6 0 -138031.25 32321.55
20 219.32077 -138957.56 0 -138032.27 -3503.5467
30 120.49758 -138536.25 0 -138027.88 11355.663
40 158.53513 -138697.17 0 -138028.33 13258.73
50 92.36489 -138416.77 0 -138027.09 23794.249
60 182.22521 -138798.29 0 -138029.5 32996.692
70 153.2787 -138677.21 0 -138030.54 3943.9341
80 173.36305 -138763.72 0 -138032.32 20738.423
90 193.98044 -138850.36 0 -138031.98 -10044.196
100 193.18347 -138847.11 0 -138032.08 31978.384
Loop time of 57.5952 on 4 procs for 100 steps with 32640 atoms
98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 0.075 ns/day 319.973 hours/ns 1.736 timesteps/s
MPI task timings breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 49.358 | 49.572 | 50.045 | 3.9 | 86.07
Neigh | 6.9934 | 7.0714 | 7.113 | 1.7 | 12.28
Comm | 0.39529 | 0.88494 | 1.1767 | 31.2 | 1.54
Output | 0.0011775 | 0.0013192 | 0.0015182 | 0.3 | 0.00
Modify | 0.029944 | 0.030582 | 0.030967 | 0.2 | 0.05
Other | | 0.03446 | | | 0.06
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 5.57117e+06 max 5.54429e+06 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Total # of neighbors = 22234144
Ave neighs/atom = 681.193
Neighbor list builds = 8
Dangerous builds = 0
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