# 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

units	      lj
atom_style    ellipsoid

# creation
#lattice	      sc 0.22
#region	      box block 0 32 0 32 0 32
#create_box    1 box
#create_atoms  1 box
#set	      group all quat/random 982381

read_data     data.gb

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	      20

# equilibration
#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	      100
#write_restart tmp.restart

fix	      1 all npt/asphere temp 2.4 2.4 0.2 iso 8.0 8.0 0.2
run	      100
