in.kim.lj
d1148fd1ee5alammm-master-deprecated

in.kim.lj
View Options

			# 3d Lennard-Jones melt

			variable x index 1
			variable y index 1
			variable z index 1

			variable xx equal 20*$x
			variable yy equal 20*$y
			variable zz equal 20*$z

			units metal
			atom_style atomic

			lattice fcc 4.4300
			region box block 0 ${xx} 0 ${yy} 0 ${zz}
			create_box 1 box
			create_atoms 1 box

			#pair_style lj/cut 8.1500
			#pair_coeff 1 1 0.0031 2.7400
			#pair_modify shift yes

			pair_style kim KIMvirial ex_model_Ne_P_fastLJ
			pair_coeff * * Ne

			mass 1 20.18
			velocity all create 200.0 232345 loop geom

			neighbor 0.3 bin
			neigh_modify delay 0 every 1 check yes

			fix 1 all nve
			#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0

			run 100