in.lj.cuda
63aad352fa18lammm-devel

in.lj.cuda
View Options

			# 3d Lennard-Jones melt

			# set variable g = 1/2 for 1/2 GPUs

			if "$g == 1" then "package cuda gpu/node 1"
			if "$g == 2" then "package cuda gpu/node 2"

			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