GROMACS version: 2019
GROMACS modification: No
Dear GROMACS people,
I am attempting to perform a replica exchange molecular dynamics (MD) simulation using GROMACS in the NPT ensemble. I have generated 124 replicas of the system for this purpose. However, I am encountering an issue where the simulation stops after a certain number of steps without any GROMACS-related errors. The error message I receive pertains to ‘mpirun,’ as shown below:
“mpirun noticed that process rank 112 with PID 10065 on node nano15 exited on signal 11 (Segmentation fault)”
Upon attempting to restart the simulation, it proceeds for some steps but then stops again. I have previously used replica exchange MD for NVT without encountering any problems. I would appreciate your thoughts and comments on this issue.
Best regards,
Bahareh