Install GROMACS 2021.5 on Mac M1 with enabling GPU

GROMACS version:
GROMACS modification: No
I installed GROMACS 2021.5 on iMac M1 based on the installation steps in the manual.
I used these flags with cmake
cmake … -DGMX_BUILD_OWN_FFTW=OFF -DCMAKE_INSTALL_PREFIX=/Users/marzouk/packages/gromacs/2021.5 -DGMX_GPU=OpenCL
I wanted to use the GPU of Mac in combination with CPU for that reason I used Open
after installation gmx running with only CPU and I detected the GPU but not compatible as in this message

how can I use the GPU? Should I install again and define something in cmake?

This is the code I used to define the cores
gmx mdrun -v -deffnm nvt -ntomp 1 -ntmpi 6


Hi @marzouk!

Unfortunately, M1 GPU is really not supported in GROMACS. Not much can be done by a user.

Okay, thank you too much.
I used cpu only 😭😭

As noticed in another thread, the GPU actually might work if you disable the compatibility check by setting the GMX_GPU_DISABLE_COMPATIBILITY_CHECK=1 environment variable.

But I’d still advise against using it for anything important.

True, OpenCL is quite crappy and makes the GPU in M1 Pro only having about half the performance of NVIDIA 1650 Ti. It’s much more cost-effective to run on Linux with NVIDIA GPUs.

Thank you for advice