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lammps/test-user-omp/bench_lj-sdk/log.lj-sdk.1
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LAMMPS (29 Jan 2012-ICMS)
using 1 OpenMP thread(s) per MPI task
1 = max bonds/atom
1 = max angles/atom
orthogonal box = (-63.7 -63.7 -200) to (63.7 63.7 200)
1 by 1 by 1 MPI processor grid
40140 atoms
40140 velocities
13284 bonds
12177 angles
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
6 = max # of special neighbors
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of special neighbors
Memory usage per processor = 39.0339 Mbytes
Step Temp E_pair E_mol TotEng Press
0 303.45259 -264311.78 8237.0944 -219767.58 -35.492177
10 303.32403 -264318.34 8238.7239 -219787.88 -37.201336
20 302.22777 -264259.89 8257.8431 -219841.48 -37.889009
30 302.34638 -264287.15 8236.409 -219875.98 -40.15112
40 302.442 -264253.34 8179.4047 -219887.73 -37.443464
50 301.79226 -264138.69 8164.9505 -219865.28 -30.105607
60 302.22227 -264011.39 8101.195 -219750.29 -20.907123
70 302.98934 -263991.5 8170.207 -219569.61 -18.830991
80 303.64111 -264087.18 8326.1143 -219431.4 -23.339282
90 304.24343 -264060.15 8296.447 -219361.97 -19.450581
100 304.36772 -264103.14 8316.02 -219370.51 -18.551375
Loop time of 10.8102 on 1 procs (1 MPI x 1 OpenMP) for 100 steps with 40140 atoms
Performance: 3.996 ns/day 6.006 hours/ns 9.251 timesteps/s
Section | min time | avg time | max time |%total | #Thr
--------------------------------------------------------------
Pair | 9.067 | 9.067 | 9.067 | 83.88 | 1.0x
Bond | 0.2996 | 0.2996 | 0.2996 | 2.77 | 1.0x
Neigh | 1.211 | 1.211 | 1.211 | 11.20 | 1.0x
Comm | 0.03891 | 0.03891 | 0.03891 | 0.36 | 0.9x
Output | 0.001746 | 0.001746 | 0.001746 | 0.02 | 1.0x
Modify | 0.1706 | 0.1706 | 0.1706 | 1.58 | 1.0x
Other | | 0.02138 | | 0.20 |
Nlocal: 40140 ave 40140 max 40140 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 24345 ave 24345 max 24345 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 4.75974e+06 ave 4.75974e+06 max 4.75974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 4759737
Ave neighs/atom = 118.578
Ave special neighs/atom = 1.26861
Neighbor list builds = 6
Dangerous builds = 0
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