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lammps/bench/POTENTIALS/log.26Jun12.reax.4
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LAMMPS (30 Jun 2012)
# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
units real
atom_style charge
read_data data.reax
orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
2 by 2 by 1 MPI processor grid
58 atoms
#replicate 7 8 10
replicate 7 8 5
orthogonal box = (0 0 0) to (66.4375 75.9285 34.9562)
2 by 2 by 1 MPI processor grid
16240 atoms
velocity all create 300.0 9999
pair_style reax
pair_coeff * * ffield.reax 1 2 3 4
timestep 0.1
fix 2 all nve
thermo 10
thermo_style custom step temp ke pe pxx pyy pzz etotal
run 100
Memory usage per processor = 33.2558 Mbytes
Step Temp KinEng PotEng Pxx Pyy Pzz TotEng
0 300 14521.612 -1616144.1 22329.472 -29840.021 5669.6761 -1601622.5
10 297.06023 14379.312 -1616004.6 22568.484 -23569.801 8334.8479 -1601625.3
20 280.26351 13566.26 -1615190.8 19620.298 -9954.8085 11866.836 -1601624.5
30 263.50831 12755.218 -1614379.5 13439.233 6176.348 14246.247 -1601624.2
40 258.87863 12531.117 -1614157.3 5267.387 19729.498 14332.758 -1601626.2
50 261.68221 12666.825 -1614296.2 -3026.4394 27591.523 12071.623 -1601629.4
60 258.41413 12508.633 -1614143.1 -9016.9099 29528.913 8797.9693 -1601634.5
70 247.72913 11991.421 -1613629.7 -11365.462 26152.598 5655.2121 -1601638.3
80 244.65886 11842.804 -1613485.5 -10507.561 17663.127 2699.8679 -1601642.7
90 259.7204 12571.863 -1614216 -7181.0717 5021.2084 246.67603 -1601644.1
100 283.95637 13745.014 -1615390.6 -2652.405 -9521.5134 -1343.3681 -1601645.6
Loop time of 122.083 on 4 procs for 100 steps with 16240 atoms
Pair time (%) = 120.603 (98.7873)
Neigh time (%) = 0 (0)
Comm time (%) = 1.46018 (1.19605)
Outpt time (%) = 0.00101995 (0.000835457)
Other time (%) = 0.0192486 (0.0157668)
Nlocal: 4060 ave 4080 max 4040 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 14972 ave 14992 max 14952 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 1.8135e+06 ave 1.82186e+06 max 1.80514e+06 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 7253988
Ave neighs/atom = 446.674
Neighbor list builds = 0
Dangerous builds = 0
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