log.reaxc.auo.18Feb11.linux.4
05f12d0a823eefficient_neuronet

log.reaxc.auo.18Feb11.linux.4
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			LAMMPS (18 Jan 2011)
			# REAX potential for AuO system
			# .....

			units real

			atom_style charge
			read_data data.AuO
			orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025)
			2 by 1 by 2 processor grid
			960 atoms

			pair_style reax/c lmp_control
			pair_coeff * * ffield.reax.AuO 2 3

			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.auo

			run 100
			Memory usage per processor = 5.18368 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -72201.565 0 -72201.565 -129.90134
			100 68.887528 -72075.82 0 -71878.899 22598.686
			Loop time of 42.8697 on 4 procs for 100 steps with 960 atoms

			Pair time (%) = 37.8474 (88.2849)
			Neigh time (%) = 0.0749036 (0.174724)
			Comm time (%) = 1.0132 (2.36345)
			Outpt time (%) = 0.00368738 (0.00860138)
			Other time (%) = 3.93044 (9.16835)

			Nlocal: 240 ave 240 max 240 min
			Histogram: 4 0 0 0 0 0 0 0 0 0
			Nghost: 3981 ave 3981 max 3981 min
			Histogram: 4 0 0 0 0 0 0 0 0 0
			Neighs: 105988 ave 105988 max 105988 min
			Histogram: 4 0 0 0 0 0 0 0 0 0

			Total # of neighbors = 423952
			Ave neighs/atom = 441.617
			Neighbor list builds = 10
			Dangerous builds = 0