How to get libxc to work with vasp.6.4.1-gpu

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huangjs
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How to get libxc to work with vasp.6.4.1-gpu

#1 Post by huangjs » Sat Apr 29, 2023 2:25 pm

Hi,

We were able to build vasp.6.4.1-gpu on NERSC with both Wannier90 and DFTD4 plugins. However, we were not able to make the Libxc plugin work. Could someone share your experience with Libxc-gpu?

Thanks,

huangjs

fabien_tran1
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Re: How to get libxc to work with vasp.6.4.1-gpu

#2 Post by fabien_tran1 » Sun Apr 30, 2023 9:18 pm

Hi,

The combined use of VASP and Libxc on GPU is not yet possible. VASP and Libxc use OpenACC and CUDA, respectively, which seems to be an obstacle. Using Libxc on GPU is of course desirable and is on our to-do list.

huangjs
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Re: How to get libxc to work with vasp.6.4.1-gpu

#3 Post by huangjs » Mon May 01, 2023 1:34 am

Thank you for confirming that!

Best regards,

huangjs

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Re: How to get libxc to work with vasp.6.4.1-gpu

#4 Post by huangjs » Wed May 03, 2023 12:22 am

Thanks for your previous response!

Just wondering, does libxc work with the gpu port of vasp.6.2.0 or vasp.6.2.1?

Thanks and best regards,

huangjs

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Re: How to get libxc to work with vasp.6.4.1-gpu

#5 Post by fabien_tran1 » Wed May 03, 2023 7:34 am

No, this have never been possible to use Libxc with the GPU port of VASP. Furthermore, it is only since VASP.6.3.0 that modern versions of Libxc can be used with VASP (except on GPU).

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Re: How to get libxc to work with vasp.6.4.1-gpu

#6 Post by huangjs » Thu May 04, 2023 3:47 am

Thanks for your explanation!
I thought the CUDA support of Libxc is for an earlier version of VASP, e.g. 6.2.0, which was still based on CUDA.

Best regards,

huangjs

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Re: How to get libxc to work with vasp.6.4.1-gpu

#7 Post by fabien_tran1 » Thu May 04, 2023 6:46 am

Yes, CUDA was present in VASP until version 6.2.1, but not implemented in all parts of the code. As far as I can see in the source code, the Libxc-related parts were not considered for CUDA. In addition, at the time of VASP.6.2.0-6.2.1 the Libxc-support in VASP was not really maintained.

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