in.lj.titan
d3ef4bd59414lammm-devel

in.lj.titan
View Options

			# 3d Lennard-Jones melt

			newton off
			package gpu force/neigh 0 0 1
			processors * * * grid numa

			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 lj
			atom_style atomic

			lattice fcc 0.8442
			region box block 0 ${xx} 0 ${yy} 0 ${zz}
			create_box 1 box
			create_atoms 1 box
			mass 1 1.0

			velocity all create 1.44 87287 loop geom

			pair_style lj/cut/gpu 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 15
			run 100