We are having issues running coarse-grained simulation of a virion (~400,000 beads) in LAMMPS. We have been successfully running simulations with lmp_mpi, until the introduction of tabulated potentials in the bonds of specific flexible regions (~5,500 bonds). Now our simulations stop within minutes using lmp_mpi (with no error messages), however lmp_serial is okay. Is this an issue with our .lmp?
How should anybody know? There are far too many possible causes of the situation you observe to point out one and make a suggestion.
Your description of your problem is extremely vague, there is no way to reproduce your issue independently, there is not even information about which LAMMPS version you are using, how your compiled it, what architecture, hardware, and platform you are running on, and what your command line and input is.
That said, it is very difficult to debug a system with several hundred thousand particles, so it would be extremely helpful, if you could figure out a system with, say about 1000 atoms that has the same issue, based on the same parameters and force field. That you could make available for testing and we could have a closer look.
In general, there likely is some indication of an error, you should didn’t observe it. But even that could just be a symptom and not the cause.
Thank you for your response, Axel. I realize that I haven’t given sufficient effort to addressing the issue. I will return after more careful investigation on my own.