# bulk Si via Stillinger-Weber
variable N index on # Newton Setting
variable w index 10 # Warmup Timesteps
variable t index 6200 # 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
newton $N
if "$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 sw
pair_coeff * * ${root}/bench/POTENTIALS/Si.sw Si
mass 1 28.06
velocity all create 1000.0 376847 loop geom
neighbor 1.0 bin
neigh_modify delay 5 every 1
fix 1 all nve
thermo 1000
timestep 0.001
if "$p > 0" then "run_style verlet/power"
if "$w > 0" then "run $w"
run ${rr}