buck.gpu.in
d8657857868elammm-master-deprecated

buck.gpu.in
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			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 1 box
			create_atoms 1 box
			mass 1 1.0

			velocity all create 1.44 817047 loop geom

			pair_style buck/gpu 3.0
			pair_coeff 1 1 25.0 2.0 1.0

			neighbor 0.3 bin
			neigh_modify delay 0 every 20 check no

			fix 1 all nve

			timestep 0.001
			thermo 10
			run 100