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Hello plumed developers,
I think there is some problem with HREM/REST2 gromacs using recent plumed-2.9.2 and gromacs2024.2. I am getting zero acceptance, despite using same unscaled topology for all replicas. Same simulation (same coordinates, topologies and mdp options) is working as expected with 100 % acceptance when using older plumed-2.8.1 and gromacs-2022.3. Both simulations were run on same hardware and compiled with same compilers, cuda and MPI libraries.
Juraj
The text was updated successfully, but these errors were encountered:
Hello plumed developers,
I think there is some problem with HREM/REST2 gromacs using recent plumed-2.9.2 and gromacs2024.2. I am getting zero acceptance, despite using same unscaled topology for all replicas. Same simulation (same coordinates, topologies and mdp options) is working as expected with 100 % acceptance when using older plumed-2.8.1 and gromacs-2022.3. Both simulations were run on same hardware and compiled with same compilers, cuda and MPI libraries.
Juraj
The text was updated successfully, but these errors were encountered: