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]> 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) > users mailing list [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
