log.reaxc.cho.18Feb11.linux.4
caeb58a5eb18lammm-devel

log.reaxc.cho.18Feb11.linux.4
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			LAMMPS (18 Jan 2011)
			# REAX potential for CHO system
			# .....

			units real

			atom_style charge
			read_data data.CHO
			orthogonal box = (0 0 0) to (25 25 25)
			1 by 2 by 2 processor grid
			105 atoms

			pair_style reax/c lmp_control
			pair_coeff * * ffield.reax.cho 2 1 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.cho

			run 3000
			Memory usage per processor = 3.12825 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -10226.557 0 -10226.557 -106.09743
			3000 547.67802 -10170.116 0 -10000.334 62.805642
			Loop time of 38.7423 on 4 procs for 3000 steps with 105 atoms

			Pair time (%) = 22.397 (57.8101)
			Neigh time (%) = 0.0308624 (0.0796607)
			Comm time (%) = 1.92916 (4.97947)
			Outpt time (%) = 0.0171081 (0.0441586)
			Other time (%) = 14.3682 (37.0867)

			Nlocal: 26.25 ave 45 max 6 min
			Histogram: 1 0 1 0 0 0 0 0 1 1
			Nghost: 380.75 ave 495 max 261 min
			Histogram: 1 0 1 0 0 0 0 0 1 1
			Neighs: 1269.5 ave 2197 max 179 min
			Histogram: 1 0 1 0 0 0 0 0 1 1

			Total # of neighbors = 5078
			Ave neighs/atom = 48.3619
			Neighbor list builds = 300
			Dangerous builds = 0