[Wannier] Wannier90 and GPU

[Nicola Marzari]

As far as I know not really (well, not user if anyone has tried CUDA 
fortran for nvidia) - but the core cost is not in the wannier code, but 
in the postprocessing of the electronic structure calculations into Umn 
and Amn (as done e.g. in pw2wannier).

Giovanni here in cc can help for this latter - just email him.

nicola


On 14/03/2024 10:50, Bhargab Kakati wrote:
> Dear all,
> 
> Can wannier90 be run in a GPU system? I am currently running wannier90.x 
> in a GPU but 0% of the GPU is being used. Is there anything needed to be 
> done while compiling wannier90 so that it is GPU compatible?
> 
> Thank you.
> 
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact