I am running QM/MM simulations with Gromacs v2022.3, CP2K v9.1 and PLUMED v2.8.
For restart the simulation, I added “-cpt 2” in the command, which would write the checkpoint file every 2 minutes. But actually, as you can see from the attached figure, the last checkpoint file was generated one hour before the simulation finished (wall time).
What would you recommend for correctly restarting a simulation? Thanks a lot!
All the best,