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Dear Colleagues,

I have just bought a very powerful Apple Studio with an Apple M1 Ultra ARM architecture.

Before trying to install VASP on it, I was wondering whether VASP is compatible with this kind of chip architecture.
Any advice would highly be appreciated!

Please, forgive me if this topic has been discussed before but I did not find it in the forum.

Many thanks,

Leonardo

Dear Leonardo,

I have installed VASP on my Macbook Pro 2021 (M1 Pro chip) and ran it without any issues. All external libraries were installed with macports, but I am sure that it will also work if these are compiled by hand.

The following libraries were linked during the installation:
1) HDF5
2) FFTW3
3) OPENBlas
4) SCALAPACK
5) Wannier90

For compilers I used gcc10 and mpich, and libraries had openmp support. I include the makefile.include that I used.

Cheers,
Pedro Melo

Dear Pedro,
Many sincere thanks for this very positive and detailed reply to my question!
I really appreciate it because I've just bought the VASP 6 upgrade...
All my very best,
Leonardo

I've installed VASP on M2 MacBook Pro. I've followed the guideline given on GitHub https://gist.github.com/janosh/a484f384 ... 40e99455c0 , compilation was done with gcc-13.
Everything was good till I started calculations. It's unbelievable slow, much slower than on my old MacBook with intel processor. Has anyone met this problem? If yes, maybe you have some suggestions what to do?


cheers
wojtek

Dear wojtek,

Did you set OMP_NUM_THREADS=1 before you started your calculation?

Kind regards,
Pedro Melo

Dear Pedro,

No, I haven't.

cheers
wojtek

Dear wojtek,

I would suggest that you try to run VASP after running

$ export OMP_NUM_THREADS=1

in the terminal. From my experience not doing so can slow down calculations.

Best,
Pedro Melo

Dear Pedro,

thank you so much, it significantly speeded up the calculations.

cheers
wojtek