[QE-users] QE GPU + metaGGA

[Fabrizio Ferrari]

Hello,
as far as I know, the GPU version should work with metaGGA functionals as
the non-GPU one.
The specific routines for metaGGA functionals are not accelerated (they
will probably be in the next release), but they should not make a big
difference in terms of performance.
Same thing for libxc, it should work, but it is implemented as the ordinary
version, since cuda-libxc is still at 'experimental' stage.
Cheers,
Fabrizio

On Thu, May 13, 2021 at 5:07 PM Lorenzo Monacelli <
lorenzo.monacelli at roma1.infn.it> wrote:

> Dear QE Users,
>
> Has the GPU version of quantum espresso 6.7 been tested on metaGGA
> functionals for total energy, forces and stress tensor calculations?
>
> Does it require some peculiar effort more than the GPU version to
> compile it with libxc support?
>
> Thanks for the attention,
>
> Best regards,
>
> Lorenzo Monacelli
>
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