in.intel.airebo
4beccf508f9clammm-devel

in.intel.airebo
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			# AIREBO polyethelene benchmark

			variable N index on # Newton Setting
			variable w index 10 # Warmup Timesteps
			variable t index 550 # 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 xx equal 17*$x
			variable yy equal 16*$y
			variable zz equal 2*$z
			variable rr equal floor($t*$m)
			variable root getenv LMP_ROOT

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

			variable root getenv LMP_ROOT

			units metal
			atom_style atomic

			read_data ${root}/examples/airebo/data.airebo

			replicate ${xx} ${yy} ${zz}

			neighbor 0.5 bin
			neigh_modify delay 5 every 1

			pair_style airebo 3.0 1 1
			pair_coeff * * ${root}/potentials/CH.airebo C H

			velocity all create 300.0 761341

			fix 1 all nve
			timestep 0.0005

			thermo 50

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

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