# Coarse-grain water simulation using Stillinger-Weber
variable N index on # Newton Setting
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)
newton $N
if "$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}