Apple Silicon support?

Hi there,

I was looking at the documentation for MRCC relating to its compilation and discovered that it currently only supports Intel compiler systems.

Are there any plans to support Apple Silicon chips in the future? The M-series of chips have shown exceptional performance for many tasks, including quantum chemical calculations, and most of the libraries that MRCC seems to depend on (BLAS, Libxc, OpenMPI, Lapack etc.) all have ARM-native versions released. There are also many different compilers available which will compile Fortran and C code, so I suspect MRCC might already be able to be compiled on ARM-based Macs without too many issues (although I know nothing about coding, so you probably have a better understanding of the difficulties than me).

If you need any help with testing MRCC on an ARM-based Mac, I'm always happy to help!

Regards,

Matthew

You have to compile OpenBLAS with 64 bit integer ABI and then use it instead of MKL. I never tried to use MRCC with Accelerate framework since I did not find yet a proper way to setup it into ILP64 mode.

To compile MRCC, just use GFortran/GNU C compiler(not clang) and patience. I've compiled MRCC on Nvidia Jetson and it took a couple days for me.

Also, note, there are couple not yet fixed bugs related to AArch64 arch (with GFortran) in MRCC, but, in general, it works.

The current public version does not work with AMD compiler/ArmFlang compilers, so… Sorry, we are poor in programming… But you may ask me about proper patches that fixes these issues.

Thanks for your detailed response!

So, in summary, it should work, so long as we use gfortran to compile it and OpenBLAS? I have a version of OpenBLAS installed through MacPorts, so hopefully that works (same with lapack and libxc). I was also able to install gfortran easily from hpc.sourceforge.net

And when you say it took a few days, do you mean it took you a few days to figure out the magic commands that got it to compile correctly, or that it took a few days for the compilation to complete...?