GROMACS 2023.4 on RTX5080

Hi,

Forward compatibility with new architectures has indeed been broken in GROMACS 2022-2024.6, see the release note.

Using -DGMX_CUDA_TARGET_SM=120 should help: you will compile the code specifically for your GPU.

If that fails (there could be issues, haven’t tested), -DGMX_CUDA_TARGET_COMPUTE=80 is a more gentle fix: it will compile the code for the old architecture but in a forward-compatible way (how it should have worked if not for that bug).