log.reaxc.ab.18Feb11.linux.1
8a8c46a372b0runner

log.reaxc.ab.18Feb11.linux.1
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			LAMMPS (18 Jan 2011)
			# REAX potential for Nitroamines system
			# .....

			units real

			atom_style charge
			read_data data.AB
			orthogonal box = (0 0 0) to (25 25 25)
			1 by 1 by 1 processor grid
			104 atoms

			pair_style reax/c lmp_control
			pair_coeff * * ffield.reax.AB 1 4 3

			neighbor 2 bin
			neigh_modify every 10 delay 0 check no

			fix 1 all nve
			fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
			fix 3 all temp/berendsen 500.0 500.0 100.0

			timestep 0.25

			dump 1 all atom 30 dump.reax.ab

			run 3000
			Memory usage per processor = 3.16337 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -8505.1809 0 -8505.1809 -670.77434
			3000 506.01502 -8413.974 0 -8258.6156 622.75341
			Loop time of 37.4245 on 1 procs for 3000 steps with 104 atoms

			Pair time (%) = 34.2758 (91.5863)
			Neigh time (%) = 0.118505 (0.316651)
			Comm time (%) = 0.0524154 (0.140056)
			Outpt time (%) = 0.0176296 (0.0471071)
			Other time (%) = 2.96023 (7.90985)

			Nlocal: 104 ave 104 max 104 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Nghost: 698 ave 698 max 698 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Neighs: 2868 ave 2868 max 2868 min
			Histogram: 1 0 0 0 0 0 0 0 0 0

			Total # of neighbors = 2868
			Ave neighs/atom = 27.5769
			Neighbor list builds = 300
			Dangerous builds = 0