in.eim
b5ca9162c1f1lammm-master-deprecated

in.eim
View Options

			# 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

			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

			thermo 10

			run 100