79ec2261bb
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5673 f3b2605a-c512-4ea7-a41b-209d697bcdaa
51 lines
1.3 KiB
Groff
51 lines
1.3 KiB
Groff
LAMMPS (18 Jan 2011)
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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 processor grid
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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 1 4 3
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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 = 3.16337 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -8505.1809 0 -8505.1809 -670.77434
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3000 506.01502 -8413.974 0 -8258.6156 622.75341
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Loop time of 37.4245 on 1 procs for 3000 steps with 104 atoms
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Pair time (%) = 34.2758 (91.5863)
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Neigh time (%) = 0.118505 (0.316651)
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Comm time (%) = 0.0524154 (0.140056)
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Outpt time (%) = 0.0176296 (0.0471071)
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Other time (%) = 2.96023 (7.90985)
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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: 698 ave 698 max 698 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2868 ave 2868 max 2868 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2868
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Ave neighs/atom = 27.5769
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Neighbor list builds = 300
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Dangerous builds = 0
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