lj_96.dyn1.in
86b6a0044923lammm-master-deprecated

lj_96.dyn1.in
View Options

			package gpu force 0 0 -1 threads_per_atom 1
			variable x index 1
			variable y index 1
			variable z index 1

			variable xx equal 10*$x
			variable yy equal 10*$y
			variable zz equal 10*$z

			units lj
			atom_style atomic
			newton off
			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 lj96/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

			timestep 0.003
			thermo 100
			run 400