log.lammps
20e0ae364554lammm-master-deprecated

log.lammps
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			LAMMPS (12 Apr 2014)
			# REAX potential for Nitroamines system
			# .....

			units real

			atom_style charge
			read_data data.AB
			orthogonal box = (0 0 0) to (25 25 25)
			1 by 2 by 2 MPI processor grid
			reading atoms ...
			104 atoms

			pair_style reax/c lmp_control
			pair_coeff * * ffield.reax.AB H B N

			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.ab

			run 3000
			Memory usage per processor = 10.8036 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 -8505.1816 0 -8505.1816 -673.36566
			3000 505.80651 -8408.2747 0 -8252.9802 851.95508
			Loop time of 5.75922 on 4 procs for 3000 steps with 104 atoms

			Pair time (%) = 4.25008 (73.7961)
			Neigh time (%) = 0.158397 (2.75033)
			Comm time (%) = 0.086283 (1.49817)
			Outpt time (%) = 3.58224e-05 (0.000622001)
			Other time (%) = 1.26442 (21.9547)

			Nlocal: 26 ave 35 max 13 min
			Histogram: 1 0 0 0 0 1 0 0 1 1
			Nghost: 422.5 ave 452 max 377 min
			Histogram: 1 0 0 0 0 1 0 0 0 2
			Neighs: 868 ave 1168 max 440 min
			Histogram: 1 0 0 0 1 0 0 0 1 1

			Total # of neighbors = 3472
			Ave neighs/atom = 33.3846
			Neighbor list builds = 300
			Dangerous builds = 0

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