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plumed / plumed2

Development version of plumed 2
https://www.plumed.org
GNU Lesser General Public License v3.0
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REST2 in gromacs2024.2 not working #1110

Open JuroDobias opened 1 month ago

JuroDobias commented 1 month ago

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 commented 1 month ago

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

JuroDobias commented 1 month ago

Thank you for your answer. I updated due to HMR which was introduced in gromacs24, but I can live without that.