# Gay-Berne benchmark
# biaxial ellipsoid mesogens in isotropic phase
# shape: 2 1.5 1
# cutoff 4.0 with skin 0.8
variable N index on # Newton Setting
variable w index 10 # Warmup Timesteps
variable t index 840 # 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 lj
atom_style ellipsoid
pair_style gayberne 1.0 3.0 1.0 4.0
read_restart restart.lc
replicate $x $y $z
compute rot all temp/asphere
group spheroid type 1
variable dof equal count(spheroid)+3
compute_modify rot extra ${dof}
pair_style gayberne 1.0 3.0 1.0 4.0
pair_coeff 1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2
neighbor 0.8 bin
timestep 0.002
thermo 100
fix 1 all nve/asphere
if "$p > 0" then "run_style verlet/power"
if "$w > 0" then "run $w"
run ${rr}