'Two replicas have identical temperatures' error during REST2 simulation in GROMACS 2025"

User discussions
1

GROMACS version:2025.0
GROMACS modification: No
“When I ran a REST2 calculation using GROMACS with the PLUMED 2.10.0 plugin, I received an error: ‘Unknown command-line option -hrex’. After I removed the -hrex option, it threw another error stating that ‘Two replicas have identical temperatures’, because the .mdp files used to generate the .tpr files in different folders were identical.” What is the cause of this issue?

2

This looks like a PLUMED issue. But my guess is that you used the MDModule Plumed interface which does not support replica exchange. You need the old, hacky, Plumed interface.