mirror of https://github.com/lammps/lammps.git
58 lines
1.2 KiB
Plaintext
58 lines
1.2 KiB
Plaintext
# 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
|