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

log.reaxc.znoh.18Feb11.linux.4
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			LAMMPS (18 Jan 2011)
			# REAX potential for ZnOH2 system
			# .....

			units real

			atom_style charge
			read_data data.ZnOH2
			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.ZnOH 1 2 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.znoh

			run 3000
			Memory usage per processor = 3.12752 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -7900.2668 0 -7900.2668 60.076093
			3000 548.4473 -7938.3751 0 -7768.3542 -811.9332
			Loop time of 24.5601 on 4 procs for 3000 steps with 105 atoms

			Pair time (%) = 14.946 (60.855)
			Neigh time (%) = 0.0340881 (0.138795)
			Comm time (%) = 1.40431 (5.71784)
			Outpt time (%) = 0.0192205 (0.0782589)
			Other time (%) = 8.15644 (33.2101)

			Nlocal: 26.25 ave 45 max 15 min
			Histogram: 1 0 2 0 0 0 0 0 0 1
			Nghost: 399 ave 509 max 295 min
			Histogram: 1 0 0 0 2 0 0 0 0 1
			Neighs: 1146.25 ave 2055 max 700 min
			Histogram: 1 2 0 0 0 0 0 0 0 1

			Total # of neighbors = 4585
			Ave neighs/atom = 43.6667
			Neighbor list builds = 300
			Dangerous builds = 0