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REST2 in gromacs2024.2 not working #1110

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JuroDobias opened this issue Sep 12, 2024 · 2 comments
Open

REST2 in gromacs2024.2 not working #1110

JuroDobias opened this issue Sep 12, 2024 · 2 comments
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@JuroDobias
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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

@GiovanniBussi
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GiovanniBussi commented Sep 12, 2024

I think the problem is with (PLUMED patched) gromacs 2024, it might be fixed at some point in the future, but I cannot promise when

@GiovanniBussi GiovanniBussi self-assigned this Sep 12, 2024
@JuroDobias
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Thank you for your answer. I updated due to HMR which was introduced in gromacs24, but I can live without that.

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