# bulk Cu lattice
variable N index on # Newton Setting
variable w index 10 # Warmup Timesteps
variable t index 3100 # 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)
variable root getenv LMP_ROOT
newton $N
if "$n > 0" then "processors * * * grid numa"
variable xx equal 20*$x
variable yy equal 20*$y
variable zz equal 20*$z
units metal
atom_style atomic
lattice fcc 3.615
region box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box 1 box
create_atoms 1 box
pair_style eam
pair_coeff 1 1 ${root}/bench/Cu_u3.eam
velocity all create 1600.0 376847 loop geom
neighbor 1.0 bin
neigh_modify every 1 delay 5 check yes
fix 1 all nve
timestep 0.005
thermo 50
if "$p > 0" then "run_style verlet/power"
if "$w > 0" then "run $w"
run ${rr}