GROMACS version: 2023
GROMACS modification: No
Hi!
I am running mdrun of 100ns for a protein-ligand complex which got stuck after 97.87 ns, although the process appears active and there is no error. But the output files (log, xtc and edr files) has not been updated in last 11 hours.
The system has sufficient free disc space.
Has anyone faced similar problem?
What kind of system are you running your simulation on? What do you mean by “active process” - is gmx mdrun still running with high CPU/GPU utilization?
Hi!
Sorry for getting back to you after so many days.
Yes it was showing active even after 3 days with a high CPU utilization, so possibly there was some problem.
I uninstalled Gromacs 2023 and now upgraded to Gromacs 2024.2, which is running smoothly and also gives a very good speed of 136ns/day.
Thank you for your help.