hybrid atom styles and hybrid pair styles

Dear lammps users and developers:
My simulation has 3 atom types:
type 1 diameter = 0.01 dipole = 0
type 2 diameter = 0.01 dipole = 0
type 3 diameter = 10.0 dipole = 10
atom_style = sphere dipole molecular
I use fix rigid command to set type 2 + 3 as a rigid body.
1-1 2-2 atoms have bond interaction
1-2 atoms also have bond interaction
3-3 atoms have pair interaction(dipole -dipole interaction)
I set hybrid pair interaction:

pair_style hybrid lj/cut/dipole/cut 11.2246 15.0 lj/cut 5.0
pair_coeff * * lj/cut 0.0 0.0
pair_coeff 3 3 lj/cut/dipole/cut 3.4794 10.0

neighbor setting:

neighbor 0.3 bin
neigh_modify delay 0 every 10000 check yes

run nve:

fix 1 type 1 nve/sphere update dipole disc
fix 2 type2+3 rigid/nve/small molecule reinit yes

after some timesteps, I got error:
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions

And I check the dump file, I see the atoms of type 2 move in rigid body when approach to the wrong timestep!
I’ve tried to use a larger neighbor skin, it didn’t work.

When I used a shorter d lj/cut/dipole/cut 11.2246 10.0, it ran more timesteps but finally got errors like above.
How can I solve this problems? Can you give me some advice?

Thank you in advance!

Your pair_coeff statements disable all interactions except for those between atoms of type 3.
despite setting epsilon to 0.0, you will still have a divergence with lj/cut once atoms of type 1 or 2 get very close due to division by zero or a very small number.
if you don’t want interactions between atoms, just use either pair style none, or or pair style zero.


Thank you for your generous help!