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lammps/test-user-omp/bench_dipole/log.dipole.1
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LAMMPS (6 Feb 2012-ICMS)
using 1 OpenMP thread(s) per MPI task
2 = max bonds/atom
2 = max angles/atom
orthogonal box = (-35.5461 -35.5461 -37.6001) to (103.593 103.593 37.6001)
1 by 1 by 1 MPI processor grid
24608 atoms
7168 bonds
8192 angles
3 = max # of 1-2 neighbors
3 = max # of 1-3 neighbors
6 = max # of 1-4 neighbors
8 = max # of special neighbors
3 = max # of 1-2 neighbors
3 = max # of special neighbors
7680 atoms in group lip
16928 atoms in group wat
Memory usage per processor = 33.5927 Mbytes
Step Temp Press TotEng KinEng PotEng
0 303.15 385.71987 -48383.794 22235.687 -70619.48
10 303.60877 238.52269 -48858.255 22269.337 -71127.592
20 300.37596 227.63672 -48799.315 22032.214 -70831.529
30 301.93807 213.41841 -48601.065 22146.793 -70747.859
40 301.20772 212.57852 -48450.451 22093.222 -70543.673
50 303.3377 232.68259 -48143.787 22249.454 -70393.241
60 304.64575 215.64978 -48098.949 22345.398 -70444.346
70 305.55813 225.97393 -47900.715 22412.32 -70313.035
80 305.53012 183.37462 -48012.312 22410.266 -70422.577
90 303.2111 185.83394 -48105.206 22240.168 -70345.375
100 303.79221 196.98038 -48001.02 22282.792 -70283.812
Loop time of 18.3474 on 1 procs (1 MPI x 1 OpenMP) for 100 steps with 24608 atoms
Performance: 7.064 ns/day 3.398 hours/ns 5.450 timesteps/s
Section | min time | avg time | max time |%total | #Thr
--------------------------------------------------------------
Pair | 15.91 | 15.91 | 15.91 | 86.70 | 1.0x
Bond | 0.1247 | 0.1247 | 0.1247 | 0.68 | 1.0x
Neigh | 1.702 | 1.702 | 1.702 | 9.28 | 1.0x
Comm | 0.1155 | 0.1155 | 0.1155 | 0.63 | 1.0x
Output | 0.001153 | 0.001153 | 0.001153 | 0.01 | 1.0x
Modify | 0.443 | 0.443 | 0.443 | 2.41 | 1.0x
Other | | 0.05332 | | 0.29 |
Nlocal: 24608 ave 24608 max 24608 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 24965 ave 24965 max 24965 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.19132e+06 ave 2.19132e+06 max 2.19132e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2191319
Ave neighs/atom = 89.049
Ave special neighs/atom = 0.582575
Neighbor list builds = 19
Dangerous builds = 0
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