CPT rollback

User discussions
1

GROMACS version:2021
GROMACS modification: Yes
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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

2

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

3

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)