Dear lammps users,
I am trying to simulate the phase transitions of a specific liquid crystal(its density=1.008). I think My input file is deficient. can anyone help me?
My input file for lammps is bellow:
GayBerne ellipsoids liquid crystal
units lj
atom_style ellipsoid
dimension 3
boundary p p p
lattice sc 1.008
region AllCell block -5 5 -5 5 -2 2
create_box 1 AllCell
create_atoms 1 box
group AllCell type 1
set group AllCell quat 0 0 1 0
set group AllCell quat/random 18238
mass 1 1.0
shape 1 1 1 4.4
compute rot all temp/asphere
velocity AllCell create 1.9 6668 loop local
pair_style gayberne 1.0 1.0 1.0 5.5
pair_coeff 1 1 2 1 1 1 0.05 1 1 0.05 5.5
neighbor 0.3 bin
thermo_style custom step temp press pe ke vol lx ly lz pxx pyy pzz pxy pxz pyz c_a_temp
thermo 300
timestep 0.002
dump 1 AllCell custom 300 dump.ellipse.gayberne &
id type x y z quatw quati quatj quatk
fix npt AllCell npt/asphere 1.9 1.9 100 xyz 2 2 1000
run 100000