in.lj.gpu
63aad352fa18lammm-devel

in.lj.gpu
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			# 3d Lennard-Jones melt

			# newton off is required for GPU package
			# set variable g = 1/2 for 1/2 GPUs

			newton off
			if "$g == 1" then "package gpu force/neigh 0 0 1"
			if "$g == 2" then "package gpu force/neigh 0 1 1"

			units lj
			atom_style atomic

			lattice fcc 0.8442
			region box block 0 $x 0 $y 0 $z
			create_box 1 box
			create_atoms 1 box
			mass 1 1.0

			velocity all create 1.44 87287 loop geom

			pair_style lj/cut 2.5
			pair_coeff 1 1 1.0 1.0 2.5

			neighbor 0.3 bin
			neigh_modify delay 0 every 20 check no

			fix 1 all nve

			run $t