GROMACS version:2020.4
I want to run md simulation with GPU. I have already Nvidia Geforce GTX 1660 in the system. I need to install CUDA but during the installation of CUDA, there are some warning like this
'Existing Package manager installation of the driver found, strongly recommend to remove this before continuing’
Now how can I install CUDA? Do I need to uninstall the existing nvidia driver or something else?
Hi,
can you run nvidia-smi? There you should be able to see what CUDA version and driver you already have and you’ll be able to confirm that your graphics card is found.
If you’re lucky, you might not have to do anything, but can just proceed with your gromacs installation, (enabling GMX_GPU when running cmake). If that succeeds, have a look at the .log files of your simulation, where at some point it should state using ... GPU. Then everything went well. You will also see some GPU usage with nvidia-smi during the simulation, though don’t be worried if this does not reach very high levels.