2
# biaxial ellipsoid mesogens in isotropic phase
4
# cutoff 4.0 with skin 0.8
7
package intel 1 mode mixed balance $b
10
processors * * * grid numa
16
variable i equal $x*32
17
variable j equal $y*32
18
variable k equal $z*32
25
region box block 0 $i 0 $j 0 $k
32
set type 1 shape 1 1.5 2
33
set group all quat/random 982381
35
compute rot all temp/asphere
37
variable dof equal count(spheroid)+3
38
compute_modify rot extra ${dof}
40
velocity all create 2.4 41787 loop geom
42
pair_style gayberne 1.0 3.0 1.0 4.0
43
pair_coeff 1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2
51
fix 1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1
52
compute_modify 1_temp extra ${dof}