forked from lijiext/lammps
55 lines
1.4 KiB
Plaintext
55 lines
1.4 KiB
Plaintext
LAMMPS (12 Apr 2014)
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# REAX potential for Nitroamines 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.AB
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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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104 atoms
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pair_style reax/c lmp_control
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pair_coeff * * ffield.reax.AB H B N
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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.ab
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run 3000
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Memory usage per processor = 10.8036 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -8505.1816 0 -8505.1816 -673.36566
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3000 505.80651 -8408.2747 0 -8252.9802 851.95508
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Loop time of 5.75922 on 4 procs for 3000 steps with 104 atoms
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Pair time (%) = 4.25008 (73.7961)
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Neigh time (%) = 0.158397 (2.75033)
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Comm time (%) = 0.086283 (1.49817)
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Outpt time (%) = 3.58224e-05 (0.000622001)
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Other time (%) = 1.26442 (21.9547)
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Nlocal: 26 ave 35 max 13 min
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Histogram: 1 0 0 0 0 1 0 0 1 1
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Nghost: 422.5 ave 452 max 377 min
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Histogram: 1 0 0 0 0 1 0 0 0 2
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Neighs: 868 ave 1168 max 440 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Total # of neighbors = 3472
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Ave neighs/atom = 33.3846
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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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