forked from lijiext/lammps
62 lines
2.3 KiB
Groff
62 lines
2.3 KiB
Groff
LAMMPS (30 Jun 2012)
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# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
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units real
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atom_style charge
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read_data data.reax
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orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
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2 by 2 by 1 MPI processor grid
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58 atoms
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replicate 7 8 10
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orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123)
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1 by 2 by 2 MPI processor grid
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32480 atoms
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velocity all create 300.0 9999
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pair_style reax/c NULL
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pair_coeff * * ffield.reax 1 2 3 4
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timestep 0.1
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fix 1 all nve
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fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
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thermo 10
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thermo_style custom step temp ke pe pxx pyy pzz etotal
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run 100
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Memory usage per processor = 93.1709 Mbytes
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Step Temp KinEng PotEng Pxx Pyy Pzz TotEng
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0 300 29044.119 -3232140.8 22822.641 -29350.75 6269.9587 -3203096.6
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10 297.46826 28799.012 -3231900.7 22429.987 -23451.646 8633.0049 -3203101.7
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20 281.19693 27223.723 -3230326.1 18751.296 -10260.898 11753.565 -3203102.3
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30 264.44558 25601.963 -3228706.6 11944.966 5439.2052 13773.246 -3203104.6
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40 259.21484 25095.555 -3228205.6 3631.8687 18742.959 13727.737 -3203110.1
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50 261.28801 25296.266 -3228414.6 -4398.3911 26482.009 11507.488 -3203118.3
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60 257.70778 24949.652 -3228077.4 -9603.7946 28618.812 8576.0854 -3203127.8
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70 247.45493 23957.034 -3227092.6 -11047.674 25561.879 5786.0486 -3203135.6
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80 245.01206 23720.532 -3226863.5 -9338.5522 17460.083 3182.5874 -3203143
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90 260.13702 25184.835 -3228330.6 -5427.889 5185.8606 974.51576 -3203145.8
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100 283.73164 27469.118 -3230613.8 -830.13211 -9143.6107 -640.56137 -3203144.7
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Loop time of 111.882 on 4 procs for 100 steps with 32480 atoms
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Pair time (%) = 78.4446 (70.1135)
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Neigh time (%) = 0 (0)
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Comm time (%) = 2.94055 (2.62825)
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Outpt time (%) = 0.00161415 (0.00144272)
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Other time (%) = 30.4955 (27.2568)
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Nlocal: 8120 ave 8120 max 8120 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 21992 ave 21992 max 21992 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 3.48274e+06 ave 3.48274e+06 max 3.48274e+06 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 13930976
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Ave neighs/atom = 428.909
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Neighbor list builds = 0
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Dangerous builds = 0
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