log.reaxc.feoh.18Feb11.linux.1
d8fe7a91f045lammps-icms

log.reaxc.feoh.18Feb11.linux.1
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			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 1 by 1 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 = 3.16114 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -9715.3326 0 -9715.3326 -139.61126
			3000 527.2578 -9636.206 0 -9472.7539 63.147298
			Loop time of 26.1413 on 1 procs for 3000 steps with 105 atoms

			Pair time (%) = 23.9754 (91.7144)
			Neigh time (%) = 0.122616 (0.46905)
			Comm time (%) = 0.048074 (0.1839)
			Outpt time (%) = 0.018285 (0.0699468)
			Other time (%) = 1.97698 (7.56267)

			Nlocal: 105 ave 105 max 105 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Nghost: 647 ave 647 max 647 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Neighs: 3389 ave 3389 max 3389 min
			Histogram: 1 0 0 0 0 0 0 0 0 0

			Total # of neighbors = 3389
			Ave neighs/atom = 32.2762
			Neighbor list builds = 300
			Dangerous builds = 0