VASP 6 on AMD GPUs

questions related to VASP with GPU support (vasp.5.4.1, version released in Feb 2016)

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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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