Hi, I’m trying to run a Gromacs simulation using the biobb_gromacs docker image running on runpod. It doesn’t seem to be using the GPU regardless the gmx mdrun options I set. In runpod I selected a RTX A4000 GPU pod.
Does the image support GPU? Which ones?
Thanks
Hi Pierre,
the GROMACS installed inside the docker image does not support GPU, as it is using the default GROMACS Conda package, which is not compatible with GPU. We are using this package as a dependency for the biobb_gromacs Conda one, and it is then inherited in the docker image in the automatic pipeline that generates the Docker and Singularity containers.
Exploring the possibility to use different GROMACS Conda packages, including compatibility with GPU, is something we would like to check in a near future.
Thanks for your interest in our tools and sorry for the inconveniences.
Regards,
-Adam-
Hi Adam, thank for your quick answer.