in.lj.kokkos.cuda
a71516a2920cefficient_neuronet

in.lj.kokkos.cuda
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			# 3d Lennard-Jones melt

			# set neighlist style and comm mode

			package kokkos neigh full comm/exchange $c comm/forward $c
			newton off

			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

			# set neighbor bins to cutoff + skin

			neighbor 0.3 bin
			neigh_modify delay 0 every 20 check no binsize 2.8

			fix 1 all nve

			run $t