in.lc
cf33c0e7fba4lammm-master-deprecated

in.lc
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			# Gay-Berne benchmark
			# biaxial ellipsoid mesogens in isotropic phase
			# shape: 2 1.5 1
			# cutoff 4.0 with skin 0.8
			# NPT, T=2.4, P=8.0

			variable x index 1
			variable y index 1
			variable z index 1
			variable t index 100

			variable i equal $x*32
			variable j equal $y*32
			variable k equal $z*32

			units lj
			atom_style ellipsoid

			# create lattice of ellipsoids

			lattice sc 0.22
			region box block 0 $i 0 $j 0 $k
			create_box 1 box
			create_atoms 1 box

			set type 1 mass 1.5
			set type 1 shape 1 1.5 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 gayberne 1.0 3.0 1.0 4.0
			pair_coeff 1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2

			neighbor 0.8 bin

			timestep 0.002
			thermo 100

			# equilibration run

			fix 1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1
			compute_modify 1_temp extra ${dof}
			run 200

			# dynamics run

			reset_timestep 0
			unfix 1
			fix 1 all nve/asphere

			run $t