Dear Lammps users,
I want to simulate the elllipsoidal particles using NPT/asphere method.
I will start with a dilute lattice(density=0.02) and low pressure and then increase pressure to 8 over many timesteps. With npt the density will change(because of compress the box).I need/have to reach approximately the density=0.3 because I can see all phase around density 0.4-0.3.
I have as the following input script.
What should I do for it?
Thanks in advance
İnput script:
units lj
atom_style ellipsoid
lattice sc 0.02
region box block 0 16 0 16 0 16
create_box 1 box
create_atoms 1 box
set group all quat/random 982381
mass 1 1.5
shape 1 1 1 3
compute rot all temp/asphere
group spheroid type 1
variable dof equal count(spheroid)+2
compute_modify rot extra ${dof}
velocity all create 2.0 41787 loop geom
pair_style gayberne 1.0 3.0 1.0 4.0
pair_coeff 1 1 1.0 1.0 1.0 1.0 0.2 1.0 1.0 0.2 4.0
neighbor 0.3 bin
timestep 0.002
thermo_style custom step temp etotal vol epair press pe
thermo 100
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 8.0 0.1
compute_modify 1_temp extra ${dof}
run 50000
unfix 1
fix 2 all npt/asphere 2.0 2.0 0.1 xyz 8.0 8.0 0.1
compute_modify 2_temp extra ${dof}
run 50000