log.reaxc.rdx.18Feb11.linux.1
8a0787104756lammm-devel

log.reaxc.rdx.18Feb11.linux.1
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			LAMMPS (18 Jan 2011)
			# REAX potential for high energy CHON systems
			# .....

			units real

			atom_style charge
			read_data data.RDX
			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.rdx 2 1 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.rdx

			run 3000
			Memory usage per processor = 3.16963 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -10197.932 0 -10197.932 38.347492
			3000 507.54195 -10090.701 0 -9933.3613 548.17543
			Loop time of 49.7786 on 1 procs for 3000 steps with 105 atoms

			Pair time (%) = 47.1977 (94.8153)
			Neigh time (%) = 0.111814 (0.224622)
			Comm time (%) = 0.0492859 (0.0990101)
			Outpt time (%) = 0.0182638 (0.0366901)
			Other time (%) = 2.40152 (4.8244)

			Nlocal: 105 ave 105 max 105 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Nghost: 645 ave 645 max 645 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Neighs: 3063 ave 3063 max 3063 min
			Histogram: 1 0 0 0 0 0 0 0 0 0

			Total # of neighbors = 3063
			Ave neighs/atom = 29.1714
			Neighbor list builds = 300
			Dangerous builds = 0