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lammps/examples/kim/log.kim.lj.22Feb16.ubuntu.1
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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 1 by 1 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 = 9.43789 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 3.87063 on 1 procs for 100 steps with 32000 atoms
Performance: 2.232 ns/day, 10.752 hours/ns, 25.836 timesteps/s
94.6% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.2414 | 3.2414 | 3.2414 | 0.0 | 83.74
Neigh | 0.52458 | 0.52458 | 0.52458 | 0.0 | 13.55
Comm | 0.036263 | 0.036263 | 0.036263 | 0.0 | 0.94
Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01
Modify | 0.046135 | 0.046135 | 0.046135 | 0.0 | 1.19
Other | | 0.02201 | | | 0.57
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 20131 ave 20131 max 20131 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.09236e+06 ave 2.09236e+06 max 2.09236e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2092355
Ave neighs/atom = 65.3861
Neighbor list builds = 5
Dangerous builds = 0
Total wall time: 0:00:04
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