# 3d Lennard-Jones melt
variable N index off # Newton Setting
variable w index 10 # Warmup Timesteps
variable t index 7900 # 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 20*$x
variable yy equal 20*$y
variable zz equal 20*$z
variable rr equal floor($t*$m)
newton $N
if "$n > 0" then "processors * * * grid numa"
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
thermo 1000
if "$p > 0" then "run_style verlet/power"
if "$w > 0" then "run $w"
run ${rr}