# Gay-Berne benchmark
# biaxial ellipsoid mesogens in isotropic phase
# shape: 2 1.5 1
# cutoff 4.0 with skin 0.8
# NPT, T=2.4, P=8.0

variable        x index 1
variable        y index 1
variable        z index 1
variable        t index 100

variable        i equal $x*32
variable        j equal $y*32
variable        k equal $z*32

units	        lj
atom_style      ellipsoid

# create lattice of ellipsoids

lattice	      sc 0.22
region	      box block 0 $i 0 $j 0 $k
create_box    1 box
create_atoms  1 box

set           type 1 mass 1.5
set           type 1 shape 1 1.5 2
set	      group all quat/random 982381

compute	       rot all temp/asphere
group	       spheroid type 1
variable       dof equal count(spheroid)+3
compute_modify rot extra/dof ${dof}

velocity      all create 2.4 41787 loop geom

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

# equilibration run

fix	       1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1
compute_modify 1_temp extra/dof ${dof}
run	       200

# dynamics run

reset_timestep 0
unfix          1
fix            1 all nve/asphere

run	       $t