log.26Jun12.tersoff.1
d1bbe9546c02lammm-devel

log.26Jun12.tersoff.1
View Options

			LAMMPS (29 Jun 2012)
			# bulk Si via Tersoff

			units metal
			atom_style atomic

			lattice diamond 5.431
			Lattice spacing in x,y,z = 5.431 5.431 5.431
			region box block 0 20 0 20 0 10
			create_box 1 box
			Created orthogonal box = (0 0 0) to (108.62 108.62 54.31)
			1 by 1 by 1 MPI processor grid
			create_atoms 1 box
			Created 32000 atoms

			pair_style tersoff
			pair_coeff * * Si.tersoff Si
			mass 1 28.06

			velocity all create 1000.0 376847 loop geom

			neighbor 1.0 bin
			neigh_modify delay 5 every 1

			fix 1 all nve

			timestep 0.001

			run 100
			Memory usage per processor = 10.9293 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 1000 -148173.19 0 -144036.99 7019.4434
			100 430.57813 -145815.61 0 -144034.65 -14550.734
			Loop time of 11.972 on 1 procs for 100 steps with 32000 atoms

			Pair time (%) = 11.8132 (98.6733)
			Neigh time (%) = 0.07127 (0.595304)
			Comm time (%) = 0.0146098 (0.122033)
			Outpt time (%) = 0.000103951 (0.000868278)
			Other time (%) = 0.072855 (0.608543)

			Nlocal: 32000 ave 32000 max 32000 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Nghost: 11537 ave 11537 max 11537 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Neighs: 0 ave 0 max 0 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			FullNghs: 530500 ave 530500 max 530500 min
			Histogram: 1 0 0 0 0 0 0 0 0 0

			Total # of neighbors = 530500
			Ave neighs/atom = 16.5781
			Neighbor list builds = 2
			Dangerous builds = 0