re.gpu1.in
86b6a0044923lammm-master

re.gpu1.in
View Options

			package gpu force 0 0 1.0 threads_per_atom 1
			newton off
			units lj
			atom_style ellipsoid

			lattice sc 0.02
			region box block 0 10 0 10 0 10
			create_box 2 box
			create_atoms 1 box
			set group all type/fraction 2 0.5 14992

			set type 1 mass 1.5
			set type 1 shape 1 1 3
			set type 2 mass 1.3
			set type 2 shape 1 1 2
			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 resquared/gpu 7.0
			pair_coeff 1 1 1.0 1.0 1.0 1.0 0.2 1.0 1.0 0.2
			pair_coeff 1 2 1.0 1.0 1.0 1.0 0.2 1.0 1.0 0.4
			pair_coeff 2 2 1.0 1.0 1.0 1.0 0.4 1.0 1.0 0.4

			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