VASP 6 on AMD GPUs

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


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Dankomaister
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VASP 6 on AMD GPUs

#1 Post by Dankomaister » Mon Dec 27, 2021 11:55 am

Hi,
At the beginning of next year our group will get access to a new supercomputer with plenty of AMD Instinct MI250X GPUs. These are monsters with 128GB of GPU memory and I wanted to ask what is needed in order to run VASP 6 on AMD GPUs. As far as I understand OpenACC is supported on AMD Instinct GPUs, but that doesn’t necessarily mean that VASP 6 will work out of the box, right?

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Re: VASP 6 on AMD GPUs

#2 Post by fabien_tran1 » Wed Dec 29, 2021 8:13 pm

Hi,

OpenACC in VASP has been implemented and tested using NVIDIA GPUs. I guess that nobody of us has tried with other GPUs. So, we don't know if some changes in the code would need to be done for other GPUs, but actually in the code there are a few lines which seem to be specific to NVIDIA.

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Re: VASP 6 on AMD GPUs

#3 Post by Dankomaister » Thu Feb 03, 2022 7:27 am

Alright, I saw that the new version (6.3) includes optimizations for AMD CPUs.
Any plans to give the ACC version the same treatment for AMD GPUs?

/Daniel

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Re: VASP 6 on AMD GPUs

#4 Post by Dankomaister » Wed Oct 12, 2022 2:18 am

fabien_tran1 wrote: Wed Dec 29, 2021 8:13 pm Hi,

OpenACC in VASP has been implemented and tested using NVIDIA GPUs. I guess that nobody of us has tried with other GPUs. So, we don't know if some changes in the code would need to be done for other GPUs, but actually in the code there are a few lines which seem to be specific to NVIDIA.
Since its been almost one year since I asked this I wanted to check in if there has been any progress on making VASP run on AMD GPUs.
This is very relevant since most of the new HPC clusters (Frontier, LUMI, Dardel, Adastra, etc) will/are running AMD GPUs.

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Re: VASP 6 on AMD GPUs

#5 Post by fabien_tran1 » Wed Oct 12, 2022 7:31 am

Hi,

Unfortunately, porting VASP on AMD GPUs is not going to happen very soon, in particular since there is currently no OpenACC compiler that would work.

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Re: VASP 6 on AMD GPUs

#6 Post by Dankomaister » Mon Feb 13, 2023 12:34 pm

Hi,

As far as I can understand the upcoming GCC 13 release will have support for OpenACC 2.7+ as well as support for the Instinct MI200 series devices (gfx90a) such as the AMD Instinct MI250X GPUs that are used in the LUMI supercomputer. This together with AMD’s HIP will make it possible to port VASP to AMD GPUs, see for example: https://www.lumi-supercomputer.eu/prepa ... ons-to-hip

I suggest making it a priority to port VASP to AMD GPUs as current and upcoming HPC systems will use AMD GPUs. Any VASP users who feel the same should reply to this post to show their interest.

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Re: VASP 6 on AMD GPUs

#7 Post by mmarsman » Mon Feb 13, 2023 12:55 pm

Hi,

We are currently exploring several routes to support AMD GPUs.
Hopefully we will soon be able to compile and run the OpenACC port on AMD using either the Cray compiler or possibly GCC-13.
OpenACC support in these compilers might not be completely mature yet, so I do not expect things to work out-of-the-box for some time.
Another route we are exploring actively is the use of OpenMP offloading. This is still work in progress though.

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Re: VASP 6 on AMD GPUs

#8 Post by Dankomaister » Tue Feb 14, 2023 2:27 am

Ah great looking forwarded to see progress on this front!

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Re: VASP 6 on AMD GPUs

#9 Post by Dankomaister » Wed Feb 14, 2024 1:00 pm

Has been a year now.
Any updates on supporting AMD GPUs?

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Re: VASP 6 on AMD GPUs

#10 Post by fabien_tran1 » Thu Feb 15, 2024 10:51 am

Hi,

This is still work in progress. AMD has implemented (partial) OpenMP offloading in VASP, that works with their GPUs and the Cray compiler. We plan to integrate their work in our branch, however this will take some time.

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Re: VASP 6 on AMD GPUs

#11 Post by leszek_nowakowski » Thu Apr 18, 2024 8:05 pm

Hello, I'm here solely to express my keen interest in porting VASP to AMD accelerators. I'm keeping my fingers crossed for the progress of the work!

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Re: VASP 6 on AMD GPUs

#12 Post by leszek_nowakowski » Thu Sep 26, 2024 2:07 pm

Hello,

It's been half a year now since last news and new VASP6.5 version is about to be released, will it work with AMD GPUs?

Regards, Leszek


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Re: VASP 6 on AMD GPUs

#13 Post by michael_wolloch » Thu Sep 26, 2024 2:24 pm

Hello Leszek,

thanks for your interest in the AMD port of VASP.

Unfortunately, there is not much news to tell you. We are still working hard on porting the code to AMD GPUs and making progress. However, there is no release date yet for a working port. Additionally, there is also no fixed date yet for the next VASP release.

Cheers, Michael


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Re: VASP 6 on AMD GPUs

#14 Post by fabien_tran1 » Thu Sep 26, 2024 2:24 pm

Hi,

Unfortunately not very soon, but a few of us are working quite intensively on that (using the OpenMP offloading).


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