log.reaxc.CHO.1Feb14.linux.1
07554c8efe48lammm-master-deprecated

log.reaxc.CHO.1Feb14.linux.1
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			LAMMPS (1 Feb 2014)
			# REAX potential for CHO system
			# .....

			units real

			atom_style charge
			read_data data.CHO
			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.cho H C O

			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.cho

			run 3000
			Memory usage per processor = 16.9172 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -10226.557 0 -10226.557 -106.0979
			3000 548.68937 -10170.445 0 -10000.349 35.642615
			Loop time of 9.15138 on 1 procs for 3000 steps with 105 atoms

			Pair time (%) = 7.81796 (85.4293)
			Neigh time (%) = 0.272822 (2.98121)
			Comm time (%) = 0.019613 (0.214318)
			Outpt time (%) = 1.69277e-05 (0.000184974)
			Other time (%) = 1.04097 (11.375)

			Nlocal: 105 ave 105 max 105 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Nghost: 643 ave 643 max 643 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Neighs: 4237 ave 4237 max 4237 min
			Histogram: 1 0 0 0 0 0 0 0 0 0

			Total # of neighbors = 4237
			Ave neighs/atom = 40.3524
			Neighbor list builds = 300
			Dangerous builds = 0

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