Dear LAMMPS users,
I want to simulate a system of Brownian ellipsoids in 2d. The interaction I used is GayBerne potential. When I use the integration of “fix nve/asphere” or “fix nvt/asphere”, it can run correctly. But when I use the “fix brownian/asphere”, there will be atom lost in the simulation. Below is the script I used. Is there any error in the script? Thanks!
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units lj
atom_style ellipsoid
atom_modify first big
dimension 2
lattice sq 0.14
region box block 0 10 0 10 -0.5 0.5
create_box 2 box
create_atoms 1 region box
set type 1 mass 1.0
set type 1 shape 3.0 1.0 1.0
group big type 1
set group big quat/random 29898
velocity big create 1.44 87287 loop geom
pair_style gayberne 1.0 3.0 1.0 4.0
pair_coeff 1 1 1.0 1.0 1 1 1 1 1 1
pair_coeff 1 2 1.0 1.0 1 1 1 1 1 1 0.0
pair_coeff 2 2 1.0 1.0 1 1 1 1 1 1 0.0
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 big brownian/asphere 1.0 564321 gamma_t_eigen 1.0 1.0 inf gamma_r_eigen inf inf 1.0 rng gaussian
fix 2 all enforce2d
compute rot big temp/asphere
compute 0 all property/atom quatw quati quatj quatk shapex shapey shapez
dump 1 all custom 10 dump.ellipsoid.equil id type x y z c_0[*]
dump_modify 1 colname c_0[1] quatw colname c_0[2] quati colname c_0[3] quatj colname c_0[4] quatk & colname c_0[5] shapex colname c_0[6] shapey colname c_0[7] shapez
thermo_style custom step temp c_rot epair etotal press
thermo 100
run 1000