gb.gpu.in
4d96e85601aelammm-master-deprecated

gb.gpu.in
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			package gpu force 0 0 1.0
			newton off
			units lj
			atom_style ellipsoid

			lattice sc 0.02
			region box block 0 10 0 10 0 10
			create_box 1 box
			create_atoms 1 box

			set type 1 mass 1.5
			set type 1 shape 1 1 3
			set group all quat/random 982381

			compute rot all temp/asphere
			group spheroid type 1
			variable dof equal count(spheroid)+3
			compute_modify rot extra ${dof}

			velocity all create 2.4 41787 loop geom

			pair_style gayberne/gpu 1.0 3.0 1.0 7.0
			pair_coeff 1 1 1.0 1.0 1.0 1.0 0.2 1.0 1.0 0.2

			neighbor 0.8 bin

			timestep 0.002
			thermo 100

			fix 1 all npt/asphere temp 2.4 2.4 0.5 iso 0.0 8.0 0.5
			compute_modify 1_temp extra ${dof}
			run 400