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 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 1 by 1 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 = 17.5352 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 523.60359 -8415.8532 0 -8255.0946 1497.0172
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Loop time of 9.70984 on 1 procs for 3000 steps with 104 atoms
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Pair time (%) = 8.40115 (86.522)
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Neigh time (%) = 0.296464 (3.05323)
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Comm time (%) = 0.0213256 (0.219629)
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Outpt time (%) = 1.69277e-05 (0.000174336)
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Other time (%) = 0.990889 (10.205)
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Nlocal: 104 ave 104 max 104 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 694 ave 694 max 694 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2874 ave 2874 max 2874 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2874
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Ave neighs/atom = 27.6346
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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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