log.reaxc.rdx.18Feb11.linux.4
caeb58a5eb18lammm-master

log.reaxc.rdx.18Feb11.linux.4
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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 2 by 2 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 = 3.12657 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -10197.932 0 -10197.932 38.347492
			3000 507.16511 -10090.577 0 -9933.3534 520.87142
			Loop time of 52.5856 on 4 procs for 3000 steps with 105 atoms

			Pair time (%) = 35.3037 (67.1356)
			Neigh time (%) = 0.0323967 (0.0616075)
			Comm time (%) = 1.76248 (3.35164)
			Outpt time (%) = 0.0193251 (0.0367498)
			Other time (%) = 15.4678 (29.4144)

			Nlocal: 26.25 ave 46 max 8 min
			Histogram: 1 0 0 1 0 1 0 0 0 1
			Nghost: 399.5 ave 512 max 288 min
			Histogram: 1 0 0 1 0 0 1 0 0 1
			Neighs: 1011.25 ave 1818 max 421 min
			Histogram: 1 0 1 1 0 0 0 0 0 1

			Total # of neighbors = 4045
			Ave neighs/atom = 38.5238
			Neighbor list builds = 300
			Dangerous builds = 0