log.reaxc.ab.18Feb11.linux.4
79ec2261bb82master

log.reaxc.ab.18Feb11.linux.4
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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 2 by 2 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 = 3.13024 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -8505.1809 0 -8505.1809 -670.77434
			3000 554.67987 -8433.2315 0 -8262.9318 274.36558
			Loop time of 46.2095 on 4 procs for 3000 steps with 104 atoms

			Pair time (%) = 27.0956 (58.6364)
			Neigh time (%) = 0.034441 (0.0745323)
			Comm time (%) = 1.26853 (2.74517)
			Outpt time (%) = 0.0193296 (0.0418304)
			Other time (%) = 17.7916 (38.502)

			Nlocal: 26 ave 34 max 14 min
			Histogram: 1 0 0 0 0 1 0 0 0 2
			Nghost: 418 ave 449 max 369 min
			Histogram: 1 0 0 0 0 1 0 0 1 1
			Neighs: 857.75 ave 1158 max 469 min
			Histogram: 1 0 0 0 1 0 0 0 1 1

			Total # of neighbors = 3431
			Ave neighs/atom = 32.9904
			Neighbor list builds = 300
			Dangerous builds = 0