I am building a calcite slab. I ran the “condensation part” of my slab and now I am running equilibration.
I am getting the following error:
Neighbor list overflow, boost neigh_modify one
I’ve read previous emails from people with the same error, but it didn’t solve my problem. Any suggestions about what to do and why I have this error?Thank you
I am fairly certain that your situation is similar to those that people have reported before. there are rather few options that can lead to this kind of error.
unfortunately, you don’t provide much useful information that can help with that. it would help significantly to see the first part of your data file and the entire log file output until it crashes.
you should be aware, that the default neighborlist settings in LAMMPS are set up for regular atomic systems and a cutoff of up to about 15 angstrom. so you should not even need to set those values unless you have a very unusual geometry and extreme conditions. however you have already increased them to very high values. that means your system has to have an extremely high density. which means there is most likely an error in your geometry or data file or how you created your data file. have you visualized it? and checked the box dimensions?
it is not clear to me what you mean by “condensation part of your calculation”.