in.intel.tersoff
247e55937a78lammm-master-deprecated

in.intel.tersoff
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			# bulk Si via Tersoff

			variable w index 10 # Warmup Timesteps
			variable t index 2420 # 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 2
			variable y index 2
			variable z index 4

			variable xx equal 20*$x
			variable yy equal 20*$y
			variable zz equal 10*$z
			variable rr equal floor($t*$m)
			variable root getenv LMP_ROOT

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

			units metal
			atom_style atomic

			lattice diamond 5.431
			region box block 0 ${xx} 0 ${yy} 0 ${zz}
			create_box 1 box
			create_atoms 1 box

			pair_style tersoff
			pair_coeff * * ${root}/bench/POTENTIALS/Si.tersoff Si
			mass 1 28.06

			velocity all create 1000.0 376847 loop geom

			neighbor 1.0 bin
			neigh_modify delay 5 every 1

			fix 1 all nve
			thermo 1000
			timestep 0.001

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

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