in.intel.water
fb4577b4e6e5lammm-master-deprecated

in.intel.water
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			# Coarse-grain water simulation using Stillinger-Weber

			variable w index 10 # Warmup Timesteps
			variable t index 2600 # 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 real
			atom_style atomic

			read_data mW_32k_cube.data
			reset_timestep 0
			replicate $x $y $z

			pair_style sw
			pair_coeff * * mW.sw mW

			mass 1 18.015 #g/mol
			group mW type 1

			neighbor 2 bin #Angstroms
			neigh_modify every 1 delay 4

			fix 1 all nvt temp 300.0 300.0 1000.0

			velocity all zero linear

			timestep 10 #femtoseconds

			thermo_modify norm yes

			thermo 1000

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

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