forked from lijiext/lammps
55 lines
1.4 KiB
Groff
55 lines
1.4 KiB
Groff
LAMMPS (1 Feb 2014)
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# REAX potential for CHO system
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# .....
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units real
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atom_style charge
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read_data data.CHO
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orthogonal box = (0 0 0) to (25 25 25)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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105 atoms
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pair_style reax/c lmp_control
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pair_coeff * * ffield.reax.cho H C O
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neighbor 2 bin
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neigh_modify every 10 delay 0 check no
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fix 1 all nve
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fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
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fix 3 all temp/berendsen 500.0 500.0 100.0
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timestep 0.25
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#dump 1 all atom 30 dump.reax.cho
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run 3000
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Memory usage per processor = 12.0941 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -10226.557 0 -10226.557 -106.0979
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3000 548.88663 -10170.509 0 -10000.351 28.08502
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Loop time of 5.30386 on 4 procs for 3000 steps with 105 atoms
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Pair time (%) = 3.85278 (72.641)
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Neigh time (%) = 0.143526 (2.70607)
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Comm time (%) = 0.115977 (2.18665)
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Outpt time (%) = 2.19345e-05 (0.000413557)
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Other time (%) = 1.19156 (22.4659)
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Nlocal: 26.25 ave 45 max 6 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Nghost: 380.75 ave 495 max 261 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Neighs: 1269.5 ave 2197 max 179 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Total # of neighbors = 5078
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Ave neighs/atom = 48.3619
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Neighbor list builds = 300
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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