# 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}