log.reaxc.feoh.18Feb11.linux.4
8a0787104756runner

log.reaxc.feoh.18Feb11.linux.4
View Options

			LAMMPS (18 Jan 2011)
			# 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 processor grid
			105 atoms

			pair_style reax/c lmp_control
			pair_coeff * * ffield.reax.Fe_O_C_H 2 3 4

			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 = 3.2417 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -9715.3326 0 -9715.3326 -139.61126
			3000 528.17911 -9636.1936 0 -9472.4559 115.66644
			Loop time of 32.2966 on 4 procs for 3000 steps with 105 atoms

			Pair time (%) = 20.3011 (62.8582)
			Neigh time (%) = 0.0376834 (0.116679)
			Comm time (%) = 1.54638 (4.78805)
			Outpt time (%) = 0.0282907 (0.0875967)
			Other time (%) = 10.3832 (32.1495)

			Nlocal: 26.25 ave 34 max 12 min
			Histogram: 1 0 0 0 0 0 0 1 1 1
			Nghost: 406.5 ave 460 max 347 min
			Histogram: 1 0 0 0 1 0 1 0 0 1
			Neighs: 1108.5 ave 1418 max 452 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