log.26Jun12.eim.1
f3404420e445lammm-master-deprecated

log.26Jun12.eim.1
View Options

			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 1 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 = 16.2156 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 17.9236 on 1 procs for 100 steps with 32000 atoms

			Pair time (%) = 15.6228 (87.1633)
			Neigh time (%) = 2.00511 (11.187)
			Comm time (%) = 0.0502045 (0.280103)
			Outpt time (%) = 0.000332117 (0.00185296)
			Other time (%) = 0.245142 (1.36771)

			Nlocal: 32000 ave 32000 max 32000 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Nghost: 21505 ave 21505 max 21505 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Neighs: 1.5839e+06 ave 1.5839e+06 max 1.5839e+06 min
			Histogram: 1 0 0 0 0 0 0 0 0 0

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