log.reaxc.znoh.18Feb11.linux.1
8a0787104756lammm-master-deprecated

log.reaxc.znoh.18Feb11.linux.1
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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 1 by 1 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 = 3.1717 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -7900.2668 0 -7900.2668 60.076093
			3000 546.29009 -7937.7702 0 -7768.418 -754.7834
			Loop time of 21.5906 on 1 procs for 3000 steps with 105 atoms

			Pair time (%) = 19.4307 (89.9965)
			Neigh time (%) = 0.120478 (0.558014)
			Comm time (%) = 0.0459824 (0.212974)
			Outpt time (%) = 0.0180607 (0.0836508)
			Other time (%) = 1.9753 (9.14891)

			Nlocal: 105 ave 105 max 105 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Nghost: 649 ave 649 max 649 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Neighs: 3959 ave 3959 max 3959 min
			Histogram: 1 0 0 0 0 0 0 0 0 0

			Total # of neighbors = 3959
			Ave neighs/atom = 37.7048
			Neighbor list builds = 300
			Dangerous builds = 0