# 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 xt index 1
variable yt index 1
variable zt index 1
variable i equal ${xt}*32
variable j equal ${yt}*32
variable k equal ${zt}*32
units lj
atom_style ellipsoid
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}
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 300
# 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}
run 2000
unfix 1
fix 1 all npt/asphere temp 2.4 2.4 0.1 iso 8.0 8.0 0.1
compute_modify 1_temp extra ${dof}
run 2000
unfix 1
fix 1 all nve/asphere
run 2000
reset_timestep 0
run 0
write_restart restart.lc