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lammps/test-user-omp/bench_dipole/log.dipole.4
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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)
2 by 2 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 = 13.8076 Mbytes
Step Temp Press TotEng KinEng PotEng
0 303.15 385.71987 -48383.794 22235.687 -70619.48
10 302.98428 247.24149 -48875.534 22223.531 -71099.065
20 303.37719 282.97266 -48470.056 22252.351 -70722.407
30 303.14519 245.32313 -48488.406 22235.333 -70723.74
40 305.0599 239.21901 -48189.904 22375.776 -70565.68
50 302.93729 213.55875 -48194.219 22220.084 -70414.304
60 302.13749 202.23193 -48248.493 22161.42 -70409.913
70 301.10648 201.31192 -48363.43 22085.797 -70449.227
80 302.76118 192.13844 -48149.115 22207.167 -70356.282
90 303.24202 175.77516 -48218.523 22242.436 -70460.959
100 302.73692 221.49853 -48081.965 22205.388 -70287.353
Loop time of 4.92778 on 4 procs (4 MPI x 1 OpenMP) for 100 steps with 24608 atoms
Performance: 26.300 ns/day 0.913 hours/ns 20.293 timesteps/s
Section | min time | avg time | max time |%total | #Thr
--------------------------------------------------------------
Pair | 3.948 | 4.058 | 4.175 | 82.34 | 1.0x
Bond | 0.02794 | 0.02922 | 0.03028 | 0.59 | 0.8x
Neigh | 0.4505 | 0.4634 | 0.479 | 9.40 | 1.0x
Comm | 0.1072 | 0.2407 | 0.3642 | 4.88 | 1.0x
Output | 0.0004966 | 0.0005371 | 0.0006092 | 0.01 | 1.0x
Modify | 0.1203 | 0.1209 | 0.1217 | 2.45 | 1.0x
Other | | 0.01536 | | 0.31 |
Nlocal: 6152 ave 6250 max 6071 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Nghost: 10661.5 ave 10718 max 10625 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Neighs: 547793 ave 566057 max 533059 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Total # of neighbors = 2191173
Ave neighs/atom = 89.0431
Ave special neighs/atom = 0.582575
Neighbor list builds = 20
Dangerous builds = 0
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