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 <[email protected]> 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 > <[email protected] (mailto:[email protected])> > 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 > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu > > (http://www.max-centre.eu)) > > users mailing list [email protected] > > (mailto:[email protected]) > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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