log.26Jun12.bop.1
d1bbe9546c02lammm-devel

log.26Jun12.bop.1
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			LAMMPS (29 Jun 2012)
			# bulk CdTe via BOP

			units metal
			atom_style atomic

			lattice custom 6.82884 basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0.0 basis 0.75 0.75 0.25
			Lattice spacing in x,y,z = 6.82884 6.82884 6.82884
			region box block 0 20 0 20 0 10
			create_box 2 box
			Created orthogonal box = (0 0 0) to (136.577 136.577 68.2884)
			1 by 1 by 1 MPI processor grid
			create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2
			Created 32000 atoms

			pair_style bop 4.9
			pair_coeff * * CdTe.bop Cd Te
			mass 1 112.4
			mass 2 127.6

			communicate single cutoff 14.7

			velocity all create 1000.0 376847 loop geom

			neighbor 0.1 bin
			neigh_modify delay 5 every 1

			fix 1 all nve

			timestep 0.001

			run 100
			Memory usage per processor = 73.7078 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 1000 -69539.48 0 -65403.285 3468.3799
			100 572.83068 -67772.68 0 -65403.34 1847.9403
			Loop time of 80.268 on 1 procs for 100 steps with 32000 atoms

			Pair time (%) = 79.1627 (98.623)
			Neigh time (%) = 0.973292 (1.21255)
			Comm time (%) = 0.051837 (0.0645799)
			Outpt time (%) = 0.000120163 (0.000149702)
			Other time (%) = 0.0800123 (0.0996815)

			Nlocal: 32000 ave 32000 max 32000 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Nghost: 35071 ave 35071 max 35071 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: 141090 ave 141090 max 141090 min
			Histogram: 1 0 0 0 0 0 0 0 0 0

			Total # of neighbors = 141090
			Ave neighs/atom = 4.40906
			Neighbor list builds = 14
			Dangerous builds = 0