log.reaxc.auo.18Feb11.linux.1
8a0787104756lammm-master-deprecated

log.reaxc.auo.18Feb11.linux.1
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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)
			1 by 1 by 1 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 = 9.86232 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -72201.565 0 -72201.565 -129.89248
			100 68.887452 -72075.82 0 -71878.898 22598.806
			Loop time of 47.9321 on 1 procs for 100 steps with 960 atoms

			Pair time (%) = 41.9124 (87.4412)
			Neigh time (%) = 0.252858 (0.527534)
			Comm time (%) = 0.0153484 (0.0320212)
			Outpt time (%) = 0.00529695 (0.0110509)
			Other time (%) = 5.74621 (11.9882)

			Nlocal: 960 ave 960 max 960 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Nghost: 6708 ave 6708 max 6708 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Neighs: 369164 ave 369164 max 369164 min
			Histogram: 1 0 0 0 0 0 0 0 0 0

			Total # of neighbors = 369164
			Ave neighs/atom = 384.546
			Neighbor list builds = 10
			Dangerous builds = 0