in.intel.lc
dbaaf4dbbdb6lammm-master

in.intel.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

			variable w index 10 # Warmup Timesteps
			variable t index 840 # Main Run Timesteps
			variable m index 1 # Main Run Timestep Multiplier
			variable n index 0 # Use NUMA Mapping for Multi-Node
			variable p index 0 # Use Power Measurement

			variable x index 4
			variable y index 2
			variable z index 2

			variable rr equal floor($t*$m)

			if "$n > 0" then "processors * * * grid numa"

			units lj
			atom_style ellipsoid
			pair_style gayberne 1.0 3.0 1.0 4.0
			read_restart restart.lc
			replicate $x $y $z

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

			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

			fix 1 all nve/asphere

			if "$p > 0" then "run_style verlet/power"

			if "$w > 0" then "run $w"
			run ${rr}