Is VASP ready to run on ARM processors?

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
leonardo
Newbie
Newbie
Posts: 6
Joined: Wed Mar 25, 2009 5:07 pm
License Nr.: 1009

Is VASP ready to run on ARM processors?

#1 Post by leonardo » Wed Nov 30, 2022 12:50 pm

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
Top
pedro_melo
Global Moderator
Global Moderator
Posts: 140
Joined: Thu Nov 03, 2022 1:03 pm

Re: Is VASP ready to run on ARM processors?

#2 Post by pedro_melo » Mon Dec 05, 2022 10:23 am

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
You do not have the required permissions to view the files attached to this post.
Top
leonardo
Newbie
Newbie
Posts: 6
Joined: Wed Mar 25, 2009 5:07 pm
License Nr.: 1009

Re: Is VASP ready to run on ARM processors?

#3 Post by leonardo » Wed May 17, 2023 8:40 am

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
Top
wojtek_gierlotka
Newbie
Newbie
Posts: 8
Joined: Wed Nov 11, 2020 12:54 pm

Re: Is VASP ready to run on ARM processors?

#4 Post by wojtek_gierlotka » Sun Jul 30, 2023 5:38 am

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
Top
pedro_melo
Global Moderator
Global Moderator
Posts: 140
Joined: Thu Nov 03, 2022 1:03 pm

Re: Is VASP ready to run on ARM processors?

#5 Post by pedro_melo » Sun Jul 30, 2023 6:12 pm

Dear wojtek,

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

Kind regards,
Pedro Melo
Top
wojtek_gierlotka
Newbie
Newbie
Posts: 8
Joined: Wed Nov 11, 2020 12:54 pm

Re: Is VASP ready to run on ARM processors?

#6 Post by wojtek_gierlotka » Mon Jul 31, 2023 12:12 pm

Dear Pedro,

No, I haven't.

cheers
wojtek
Top
pedro_melo
Global Moderator
Global Moderator
Posts: 140
Joined: Thu Nov 03, 2022 1:03 pm

Re: Is VASP ready to run on ARM processors?

#7 Post by pedro_melo » Mon Jul 31, 2023 6:55 pm

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
Top
wojtek_gierlotka
Newbie
Newbie
Posts: 8
Joined: Wed Nov 11, 2020 12:54 pm

Re: Is VASP ready to run on ARM processors?

#8 Post by wojtek_gierlotka » Mon Jul 31, 2023 11:10 pm

Dear Pedro,

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

cheers
wojtek
Top
Post Reply

Return to “Installation issues”