NVIDIA ADA gpu (5070 ti and 5080) failed to be used during simulation in gromacs 2024.4

[obZehn]

I think this is answered here.

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).

Try with GROMACS 2024.6 or one of the 2025.x versions!