gromacs 2025 with blackwell GPU

[matteo ceccarelli]

Dear all, I tried to use the plumed 2.10 patched with gromacs 2025 to run a  parallel tempering simulation using energy as CV. It gives a Warning saying the gromacs 2025 is not providing energies to plumed, and in fact in the COLVAR files all lines are zero.  No way to use the MPI version of older gromacs version on this GPU, any idea if new gromacs version will be modified to provide energies to plumed? thanks!

[Giovanni Bussi]

Ciao Matteo!

At this stage I confirm that you should use older GROMACS versions. We don’t have yet a plan, I hope we will be able to port replica exchange to recent GROMACS versions…

Regards

Giovanni

--

Giovanni Bussi

SISSA, Trieste, Italy

https://bussilab.org

On 28 Apr 2026, at 15:59, matteo ceccarelli <mcecca...@gmail.com> wrote:

Dear all, I tried to use the plumed 2.10 patched with gromacs 2025 to run a  parallel tempering simulation using energy as CV. It gives a Warning saying the gromacs 2025 is not providing energies to plumed, and in fact in the COLVAR files all lines are zero.  No way to use the MPI version of older gromacs version on this GPU, any idea if new gromacs version will be modified to provide energies to plumed? thanks!

--
You received this message because you are subscribed to the Google Groups "PLUMED users" group.
To unsubscribe from this group and stop receiving emails from it, send an email to plumed-users...@googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/plumed-users/8c43a813-37dd-4377-8b5e-209da40863d0n%40googlegroups.com.