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://pwscf.org/pipermail/pw_forum/attachments/20140928/3e0177b6/attachment.html