ERROR on proc 2: Neighbor list overflow, boost neigh_modify one

Hello Everyone,

I am trying to relax the bilayer MoS2 at 1.12 degree rotation, where I have 15666 atoms in the system. I am trying to use tmd.sw.mod, for intralayer, and TMD.ILP, for interlayer, potentials.
Problem: TMD.ILP is showing some error, for exmple “ERROR on proc 2: Neighbor list overflow, boost neigh_modify one” when I am using neigh_modify one 1363
And “There are too many neighbors for TMD atoms, please check your configuration” when using neigh_modify one 1364

Lammps input snippet:

pair_style hybrid/overlay sw/mod ilp/tmd 16.0 1
pair_coeff * * sw/mod tmd.sw.mod Mo S S
pair_coeff * * ilp/tmd TMD.ILP Mo S S

neighbor 2 bin
neigh_modify every 10 delay 0 check yes
neigh_modify one 1364

Thank you.

Try to visualise your input system. These errors are often linked to an incorrect input structure or simulation cell.

Thank you for your suggestion. I will try to take a deeper look in the structural details of the system.