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lammps/examples/kim/log.kim.lj.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 = 4.70961 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 4.61494 on 4 procs for 100 steps with 32000 atoms
Performance: 1.872 ns/day, 12.819 hours/ns, 21.669 timesteps/s
23.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.2325 | 2.3347 | 2.3926 | 4.0 | 50.59
Neigh | 0.46927 | 0.50029 | 0.52529 | 3.1 | 10.84
Comm | 1.6852 | 1.7295 | 1.8155 | 3.9 | 37.48
Output | 0.00023699 | 0.00037628 | 0.00058508 | 0.7 | 0.01
Modify | 0.0094521 | 0.0097845 | 0.010125 | 0.2 | 0.21
Other | | 0.04025 | | | 0.87
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: 555266 ave 555920 max 554805 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Total # of neighbors = 2221065
Ave neighs/atom = 69.4083
Neighbor list builds = 5
Dangerous builds = 0
Total wall time: 0:00:04
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