log.26Jun12.eim.4
f3404420e445lammm-master-deprecated

log.26Jun12.eim.4
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			LAMMPS (29 Jun 2012)
			# EIM benchmark
			# if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single
			# crystal can be annealed to the correct NaCl type of NaCl polycrystals

			units metal
			atom_style atomic

			read_data data.eim
			orthogonal box = (-0.5 -0.5 -0.5) to (71.58 143.66 71.58)
			1 by 4 by 1 MPI processor grid
			32000 atoms
			32000 velocities

			pair_style eim
			pair_coeff * * Na Cl ffield.eim Na Cl

			neighbor 0.3 bin
			neigh_modify delay 0 every 1

			timestep 0.0005
			thermo_style custom step pe pxx pyy pzz temp

			velocity all create 1400.0 43454 dist gaussian mom yes

			fix int all npt temp 1400.0 1400.0 0.1 aniso 0.0 0.0 0.1
			# anneal in much longer run
			#fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1

			run 100
			Memory usage per processor = 4.81914 Mbytes
			Step PotEng Pxx Pyy Pzz Temp
			0 -90567.58 -117883.6 -118039.81 -117894.07 1400
			100 -91997.012 -4104.7052 -4138.276 -4145.8936 944.10136
			Loop time of 4.64014 on 4 procs for 100 steps with 32000 atoms

			Pair time (%) = 4.00505 (86.3132)
			Neigh time (%) = 0.510816 (11.0086)
			Comm time (%) = 0.0515542 (1.11105)
			Outpt time (%) = 0.000117719 (0.00253697)
			Other time (%) = 0.0726004 (1.56462)

			Nlocal: 8000 ave 8000 max 8000 min
			Histogram: 4 0 0 0 0 0 0 0 0 0
			Nghost: 9460.25 ave 9469 max 9449 min
			Histogram: 1 0 0 0 0 1 0 1 0 1
			Neighs: 395975 ave 397239 max 394616 min
			Histogram: 1 0 0 1 0 0 0 1 0 1

			Total # of neighbors = 1583901
			Ave neighs/atom = 49.4969
			Neighbor list builds = 37
			Dangerous builds = 12