log.reaxc.FeOH3.1Feb14.linux.4
e60ccb6f9ad3lammps-icms

log.reaxc.FeOH3.1Feb14.linux.4
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			LAMMPS (1 Feb 2014)
			# REAX potential for Fe/O/H system
			# .....

			units real

			atom_style charge
			read_data data.FeOH3
			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.Fe_O_C_H H O Fe

			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.feoh

			run 3000
			Memory usage per processor = 11.4214 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -9715.3326 0 -9715.3326 -139.61126
			3000 525.49762 -9635.4571 0 -9472.5506 115.12726
			Loop time of 3.92556 on 4 procs for 3000 steps with 105 atoms

			Pair time (%) = 2.93981 (74.8889)
			Neigh time (%) = 0.16493 (4.20144)
			Comm time (%) = 0.10089 (2.57008)
			Outpt time (%) = 2.30074e-05 (0.000586091)
			Other time (%) = 0.719909 (18.339)

			Nlocal: 26.25 ave 34 max 12 min
			Histogram: 1 0 0 0 0 0 0 1 1 1
			Nghost: 408 ave 462 max 347 min
			Histogram: 1 0 0 0 1 0 1 0 0 1
			Neighs: 1108.5 ave 1418 max 453 min
			Histogram: 1 0 0 0 0 0 0 1 0 2

			Total # of neighbors = 4434
			Ave neighs/atom = 42.2286
			Neighbor list builds = 300
			Dangerous builds = 0

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