log.eim.4
60e58c44cf1flammm-master-deprecated

log.eim.4
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			LAMMPS (23 Sep 2010)
			# 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 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 = 4.21257 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 7.92016 on 4 procs for 100 steps with 32000 atoms

			Pair time (%) = 7.1355 (90.0929)
			Neigh time (%) = 0.436036 (5.50539)
			Comm time (%) = 0.17008 (2.14743)
			Outpt time (%) = 0.000169754 (0.00214332)
			Other time (%) = 0.17837 (2.2521)

			Nlocal: 8000 ave 8001 max 7999 min
			Histogram: 1 0 0 0 0 2 0 0 0 1
			Nghost: 9458.75 ave 9467 max 9447 min
			Histogram: 1 0 0 0 0 0 1 1 0 1
			Neighs: 395540 ave 396778 max 394076 min
			Histogram: 1 0 0 1 0 0 0 1 0 1

			Total # of neighbors = 1582160
			Ave neighs/atom = 49.4425
			Neighbor list builds = 22
			Dangerous builds = 0