48 lines
1.8 KiB
Groff
48 lines
1.8 KiB
Groff
LAMMPS (17 Feb 2016)
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Lattice spacing in x,y,z = 4.43 4.43 4.43
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Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
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1 by 1 by 1 MPI processor grid
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Created 32000 atoms
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 8.45
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ghost atom cutoff = 8.45
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binsize = 4.225, bins = 21 21 21
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Setting up Verlet run ...
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Unit style : metal
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Current step: 0
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Time step : 0.001
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Memory usage per processor = 9.43789 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 200 -741.55469 0 85.684388 -34.939092
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100 108.37517 -362.56658 0 85.694308 3963.7892
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Loop time of 3.87063 on 1 procs for 100 steps with 32000 atoms
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Performance: 2.232 ns/day, 10.752 hours/ns, 25.836 timesteps/s
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94.6% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 3.2414 | 3.2414 | 3.2414 | 0.0 | 83.74
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Neigh | 0.52458 | 0.52458 | 0.52458 | 0.0 | 13.55
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Comm | 0.036263 | 0.036263 | 0.036263 | 0.0 | 0.94
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Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01
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Modify | 0.046135 | 0.046135 | 0.046135 | 0.0 | 1.19
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Other | | 0.02201 | | | 0.57
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Nlocal: 32000 ave 32000 max 32000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 20131 ave 20131 max 20131 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2.09236e+06 ave 2.09236e+06 max 2.09236e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2092355
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Ave neighs/atom = 65.3861
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Neighbor list builds = 5
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Dangerous builds = 0
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Total wall time: 0:00:04
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