Install GROMACS 2021.5 on Mac M1 with enabling GPU

User discussions
1

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
CL
after installation gmx running with only CPU and I detected the GPU but not compatible as in this message

Screen Shot 2022-06-02 at 16.17.44
Screen Shot 2022-06-02 at 16.17.441332×126 31.1 KB

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

Blockquote

2

Hi @marzouk!

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

3

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

4

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.

5

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.

6

Thank you for advice