log.reaxc.FeOH3.1Feb14.linux.1
e60ccb6f9ad3lammm-devel

log.reaxc.FeOH3.1Feb14.linux.1
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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 1 by 1 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 = 16.853 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -9715.3326 0 -9715.3326 -139.61126
			3000 527.99277 -9636.2117 0 -9472.5317 114.79608
			Loop time of 6.54228 on 1 procs for 3000 steps with 105 atoms

			Pair time (%) = 5.61412 (85.8128)
			Neigh time (%) = 0.290443 (4.43947)
			Comm time (%) = 0.02038 (0.311512)
			Outpt time (%) = 1.78814e-05 (0.00027332)
			Other time (%) = 0.617324 (9.43591)

			Nlocal: 105 ave 105 max 105 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Nghost: 651 ave 651 max 651 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Neighs: 3391 ave 3391 max 3391 min
			Histogram: 1 0 0 0 0 0 0 0 0 0

			Total # of neighbors = 3391
			Ave neighs/atom = 32.2952
			Neighbor list builds = 300
			Dangerous builds = 0

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