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There is an issue with gromacs 2024+plumed 2.9 when using ENERGY as CV.
Here is the result of this tutorial with gromacs 2023 (blue) vs gromacs 2024:
(dumping energy force with DUMPFORCES ARG=ene STRIDE=500 FILE=FORCES)
As you can see with the new gromacs version the multithermal simulation is not working anymore.
I tried with METAD as well, metad: METAD ARG=ene PACE=500 SIGMA=10 HEIGHT=0.1, and the results are more subtle but I don't get these much differences when biasing e.g. phi
I have no idea where to look to debug this, but let me know if I can do anything to help!
The text was updated successfully, but these errors were encountered:
There is an issue with gromacs 2024+plumed 2.9 when using ENERGY as CV.
Here is the result of this tutorial with gromacs 2023 (blue) vs gromacs 2024:
(dumping energy force with
DUMPFORCES ARG=ene STRIDE=500 FILE=FORCES
)As you can see with the new gromacs version the multithermal simulation is not working anymore.
I tried with METAD as well,
metad: METAD ARG=ene PACE=500 SIGMA=10 HEIGHT=0.1
, and the results are more subtle but I don't get these much differences when biasing e.g. phiI have no idea where to look to debug this, but let me know if I can do anything to help!
The text was updated successfully, but these errors were encountered: