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lammps/examples/kim/log.kim.lj.lmp.22Feb16.ubuntu.4
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LAMMPS (17 Feb 2016)
Lattice spacing in x,y,z = 4.43 4.43 4.43
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 2 by 2 MPI processor grid
Created 32000 atoms
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.45
ghost atom cutoff = 8.45
binsize = 4.225, bins = 21 21 21
Setting up Verlet run ...
Unit style : metal
Current step: 0
Time step : 0.001
Memory usage per processor = 4.58461 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 -741.55469 0 85.684388 -34.939092
100 108.37517 -362.56658 0 85.694308 3963.7892
Loop time of 3.40445 on 4 procs for 100 steps with 32000 atoms
Performance: 2.538 ns/day, 9.457 hours/ns, 29.373 timesteps/s
22.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.5371 | 1.6134 | 1.6851 | 4.3 | 47.39
Neigh | 0.2687 | 0.29371 | 0.34508 | 5.7 | 8.63
Comm | 1.39 | 1.442 | 1.4755 | 2.9 | 42.36
Output | 0.00030494 | 0.00037575 | 0.00047398 | 0.3 | 0.01
Modify | 0.0086606 | 0.0088743 | 0.008965 | 0.1 | 0.26
Other | | 0.04604 | | | 1.35
Nlocal: 8000 ave 8010 max 7989 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 9240.25 ave 9249 max 9228 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 472273 ave 473390 max 471652 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Total # of neighbors = 1889091
Ave neighs/atom = 59.0341
Neighbor list builds = 5
Dangerous builds = 0
Total wall time: 0:00:03
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