log.reaxc.voh.18Feb11.linux.1
34c19302013flammps-icms

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

			units real

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

			pair_style reax/c lmp_control
			pair_coeff * * ffield.reax.V_O_C_H 2 1 3 4

			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.voh

			run 3000
			Memory usage per processor = 3.16753 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -10246.814 0 -10246.814 42.527005
			3000 519.62589 -10195.211 0 -10041.869 -789.30523
			Loop time of 31.6405 on 1 procs for 3000 steps with 100 atoms

			Pair time (%) = 28.9498 (91.4959)
			Neigh time (%) = 0.111138 (0.351253)
			Comm time (%) = 0.0515051 (0.162782)
			Outpt time (%) = 0.0176251 (0.0557042)
			Other time (%) = 2.51046 (7.93434)

			Nlocal: 100 ave 100 max 100 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Nghost: 602 ave 602 max 602 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Neighs: 3385 ave 3385 max 3385 min
			Histogram: 1 0 0 0 0 0 0 0 0 0

			Total # of neighbors = 3385
			Ave neighs/atom = 33.85
			Neighbor list builds = 300
			Dangerous builds = 0