log.reaxc.ZnOH2.1Feb14.linux.1
70128bfb92aclammps-icms

log.reaxc.ZnOH2.1Feb14.linux.1
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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 1 by 1 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 = 16.6086 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -7900.2668 0 -7900.2668 60.076093
			3000 552.32683 -7938.8249 0 -7767.6013 -842.20715
			Loop time of 5.25412 on 1 procs for 3000 steps with 105 atoms

			Pair time (%) = 4.29984 (81.8375)
			Neigh time (%) = 0.310224 (5.9044)
			Comm time (%) = 0.0198703 (0.378185)
			Outpt time (%) = 1.69277e-05 (0.00032218)
			Other time (%) = 0.624167 (11.8796)

			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: 3948 ave 3948 max 3948 min
			Histogram: 1 0 0 0 0 0 0 0 0 0

			Total # of neighbors = 3948
			Ave neighs/atom = 37.6
			Neighbor list builds = 300
			Dangerous builds = 0

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