log.reaxc.ZnOH2.1Feb14.linux.4
70128bfb92acrunner

log.reaxc.ZnOH2.1Feb14.linux.4
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			LAMMPS (1 Feb 2014)
			# 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 MPI processor grid
			reading atoms ...
			105 atoms

			pair_style reax/c lmp_control
			pair_coeff * * ffield.reax.ZnOH H O Zn

			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 = 11.107 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -7900.2668 0 -7900.2668 60.076093
			3000 546.98979 -7938.2646 0 -7768.6954 -691.04429
			Loop time of 3.31566 on 4 procs for 3000 steps with 105 atoms

			Pair time (%) = 2.29327 (69.1648)
			Neigh time (%) = 0.165577 (4.99379)
			Comm time (%) = 0.111848 (3.37334)
			Outpt time (%) = 2.29478e-05 (0.000692104)
			Other time (%) = 0.744942 (22.4674)

			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: 1149.25 ave 2060 max 702 min
			Histogram: 1 2 0 0 0 0 0 0 0 1

			Total # of neighbors = 4597
			Ave neighs/atom = 43.781
			Neighbor list builds = 300
			Dangerous builds = 0

			Please see the log.cite file for references relevant to this simulation