# 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

package intel 1 prec mixed balance $b
package omp 0
suffix $s
processors * * * grid numa

variable        x index 4
variable        y index 2
variable        z index 2

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

units	      lj
atom_style    ellipsoid

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

# read_data     data.gb

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	      210
thermo        100

reset_timestep 0
unfix 1
fix         1 all nve/asphere
run 10
run	      50