table.gpu.in
86b6a0044923lammm-master-deprecated

table.gpu.in
View Options

			package gpu force 0 0 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 2 box
			create_atoms 1 box
			mass 1 1.0
			mass 2 1.0

			set type 1 type/fraction 2 0.5 190343

			velocity all create 1.44 87287 loop geom

			pair_style table/gpu lookup 1000
			pair_coeff 1 1 lj126_table.txt LJ_126_1.0
			pair_coeff 1 2 lj126_table.txt LJ_126_1.0
			pair_coeff 2 2 lj126_table.txt LJ_126_2.0

			neighbor 0.3 bin
			neigh_modify delay 0 every 20 check no

			fix 1 all nve

			timestep 0.003
			thermo 100
			run 400