[QE-users] QE GPU + metaGGA

[Lorenzo Paulatto]

Hi Lorenzo,
I'm not sure that forces or stress are reliables with metaGGA, while some flavours seem to behave better than others. See also https://gitlab.com/QEF/q-e/-/issues/32

--
Lorenzo Paulatto - Paris
On May 13 2021, at 5:14 pm, Fabrizio Ferrari <ferrariruffino.fz at gmail.com> wrote:
> 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 (mailto: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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