CPT rollback

GROMACS version:2021
GROMACS modification: Yes
Here post your question

Hi, my cluster admin team installed gromacs 2021 so I switched a lot of trajectories over to that version of gromacs expecting a performance increase. However, I appear to be getting a 75% performance hit. I will be contacting support about this but it could take them some time to fix the issue. In the mean time is there any way I can rescue these trajectories and continue them in gmx 2020 using the .cpt file generated by gmx 2021 or do I need to reinitialize the velocities?

Error example:
Attempting to read a checkpoint file of version 22 with code of version 21

Trajectory format is irrelevant, but as you see from the error older versions can’t read the .cpt or .tpr formats of newer versions.

Makes sense. I guess it would be poor practice to restart a simulation with a new code once it’s run for any length of time. (unless you really knew what you were doing)