Checkpoint file during QM/MM simulation using GROMACS/CP2K

QM/MM for Biomolecular Simulation
1

Hello,

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,
Qinghua

2

Hi, sorry for a late reply.

It is not connected to the QMMM directly. Could you post that into the main GROMACS forum?

Best,
Dmitry

3

Thanks Dmitry!

All the best,
Qinghua