GROMACS installed does not support CUDA for GPU acceleration

[wmustafaAwad]

It support OpenCL, though.
This is just an FYI for users who will use this method from the repository.

[GiovanniBussi]

Thanks for your comment. If anyone has some hint on how to fix the build scripts so as to enable CUDA I would e happy to try

[wmustafaAwad]

Hi Giovanni,
Two days ago I built plumed v2.8 with gromacs 2021.4 on Ubuntu 20.

You can first check building with CUDA support using the cmake flag:

-DGMX_GPU=CUDA

Make sure you have a nvidia gpu attached, nvidia driver (nvidia-smi command), and cuda 11.4+ installed.

I have never collaborated on making a conda package available, but I would be more than willing to do so.
Please feel free to reach out on my mail:
[email protected]

I can even facilitate building it for different hardwares.