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lammps/bench/POTENTIALS/log.26Jun12.reax.1
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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)
1 by 1 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)
1 by 1 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 = 115.943 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 -9954.808 11866.836 -1601624.5
30 263.50831 12755.218 -1614379.4 13439.231 6176.3474 14246.248 -1601624.2
40 258.87863 12531.117 -1614157.3 5267.3955 19729.505 14332.761 -1601626.1
50 261.68221 12666.825 -1614296.2 -3026.4359 27591.526 12071.625 -1601629.4
60 258.41413 12508.633 -1614143.1 -9016.9098 29528.914 8797.9695 -1601634.5
70 247.72913 11991.421 -1613629.7 -11365.463 26152.599 5655.2121 -1601638.3
80 244.65886 11842.804 -1613485.5 -10507.562 17663.127 2699.8676 -1601642.7
90 259.7204 12571.863 -1614216 -7181.0746 5021.2072 246.67513 -1601644.1
100 283.95637 13745.014 -1615390.6 -2652.4067 -9521.5146 -1343.3691 -1601645.6
Loop time of 460.91 on 1 procs for 100 steps with 16240 atoms
Pair time (%) = 460.833 (99.9831)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0296826 (0.00644)
Outpt time (%) = 0.00197053 (0.00042753)
Other time (%) = 0.0460784 (0.00999727)
Nlocal: 16240 ave 16240 max 16240 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 32428 ave 32428 max 32428 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6.69975e+06 ave 6.69975e+06 max 6.69975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6699752
Ave neighs/atom = 412.546
Neighbor list builds = 0
Dangerous builds = 0
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