GROMACS version: 2023.5
GROMACS modification: No
Hello, I am having an issue installing Gromacs 2023.5 on macOS 10.16 with an M1 Mac. Everything installs successfully but when I check OpenCL GPU support, it shows that it is disabled. I was able to install successfully when working out of the /Downloads folder but when installing directly on the /Users/ folder, I am having issues. Has someone else seen this before?
Hi!
From the looks of it, there is some mix-up between installed versions. Your screenshot shows that the gmx build you’re using does not have OpenCL enabled. Not that it fails to detect devices or something, but it was explicitly built without GPU support.
Perhaps there were permission errors when you tried to install the new version, and you still have an old non-GPU version installed?
Also, it’s strongly recommended to enable OpenMP for CPU-side parallelism. On macOS, it can be installed with brew install libomp (pay attention to the installation messages, some manual steps might be required).
BTW, there is no GROMACS 2023.5 yet, just 2023 :)