[Pw_forum] QE-GPU compilation problems

[Uri Argaman]

Dear Filippo Spiga
Thank you very much for you response.
1. You write that there is no benefit in using GPU with small systems (less
than 40-50 atoms). What about phonon calculations?
2. We want to do a much more complicated calculation but we do not succeed
even with the very simple we write about before.
3. We try to work with a simple GPU for now, but we intend to work with a
better one, but we need to try it first.
4. What can we do to run a more complicated calculations on the present GPU?

Uri Argaman
Ben-Gurion University
Israel

Dear Uri,
> you are indeed right, the calculation is simple and it should work. There
> are many think that could have done wrong (e.g FFT grid or the multi-plan
> CUFFT driver that has not enough space on the card to initialize the FFT
> plan). However your case is so simple that adding GPU will not bring you
> any benefit. The QE-GPU is designed and has born to accelerate
> time-to-solution for mid/large systems. If you have less than 40~50 atoms
> (unless your case is particularly computational expensive) then QE-GPU will
> not bring you any benefit.
> Save you time, keep using the normal QE that works great.
> Cheers,
> F
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140928/3e0177b6/attachment.html>