Too many neighbours error

LAMMPS LAMMPS General Discussion
1

Hello everyone, I am trying to run some simulations on twisted stacked hBN/Graphene sheets but i run into the error

Error on proc 0: There are too many neighbors for some atoms, please check your configuration (src/INTERLAYER/pair_ilp_graphene_hbn.cpp:691)

I have tried running in increasingly smaller simulation box sizes, running with a smaller number of run steps and running line by line until the crash. The crash always happens at the first run command.

I have tried it both on my personal PC (Ryzen 7 5800H), my university’s HPC (Xeon E5-2678) running LAMMPS 23 JUN 2022 - Update 4, and LAMMPS 4 Feb 2025, respectively. I have included my input script and data file.

Is there anyway I can address this issue? Thanks in advance.

relaxBNGRBC.in (1.9 KB)
tBNGrBC10x10_21_78DEG.data (3.9 KB)
tBNGrBC100x100_21_78DEG.data (347.6 KB)
tBNGrNC100x100_21_78DEG.data (347.7 KB)

2

The error indicates a problem with your geometry which is incompatible with the requirements for the pair style you are using.

3

Thank you for the response. I thought that would be where the error was. Thanks again for confirming.