log.reaxc.voh.18Feb11.linux.4
8a0787104756lammm-master-deprecated

log.reaxc.voh.18Feb11.linux.4
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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 2 by 2 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 = 3.12726 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -10246.814 0 -10246.814 42.527008
			3000 507.60452 -10189.859 0 -10040.064 -433.64486
			Loop time of 35.267 on 4 procs for 3000 steps with 100 atoms

			Pair time (%) = 21.3274 (60.4741)
			Neigh time (%) = 0.0317798 (0.090112)
			Comm time (%) = 1.31544 (3.72995)
			Outpt time (%) = 0.018347 (0.0520231)
			Other time (%) = 12.574 (35.6538)

			Nlocal: 25 ave 38 max 11 min
			Histogram: 1 0 0 0 1 0 1 0 0 1
			Nghost: 371.25 ave 453 max 285 min
			Histogram: 1 0 0 0 1 0 1 0 0 1
			Neighs: 1087 ave 1787 max 421 min
			Histogram: 1 0 1 0 0 0 1 0 0 1

			Total # of neighbors = 4348
			Ave neighs/atom = 43.48
			Neighbor list builds = 300
			Dangerous builds = 0