I am working on the ‘Pour 3D with ellipsoids’.
The below line keeps giving me an error, ‘Fix pour requires atom attributes radius, rmass’
I have set the mass and shape for ellipsoid particles and using pair_style gayberne
fix ins all pour 3000 1 300719 region insreg diam one 0.5 dens 1.0 1.0
when I revised the line to not have diam and dens, it still gives same error.
units lj
atom_style ellipsoid
dimension 2
lattice sq 0.02
region box block 0 20 0 20 -0.5 0.5
create_box 2 box
create_atoms 1 box
region insreg block 0 20 0 20 0.4 0.5
set group all type/fraction 2 0.1 95392
set type 1 mass 1.0
set type 2 mass 1.5
set type 1 shape 1 1 1
set type 2 shape 3 1 1
set group all quat/random 18238
compute rot all temp/asphere
group spheroid type 1
variable dof equal count(spheroid)+2
compute_modify rot extra/dof ${dof}
velocity all create 2.4 87287 loop geom
pair_style gayberne 1.0 3.0 1.0 4.0
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
fix ins all pour 3000 1 300719 region insreg diam one 0.5 dens 1.0 1.0
compute q all property/atom quatw quati quatj quatk
dump 1 all custom 100 dump.ellipse.gayberne &
id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 &
mtk no pchain 0 tchain 1
fix 2 all enforce2d
compute_modify 1_temp extra/dof ${dof}
equilibrate to shrink box around dilute system
run 2000
run dynamics on dense system
unfix 1
fix 1 all nve/asphere