[Pw_forum] QE-GPU compilation problems

[Filippo Spiga]

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

On Sep 23, 2014, at 10:15 PM, Uri Argaman <argamanu at post.bgu.ac.il> wrote
> Dear Ivan,
> 
> Thank you very much for your answer.
> It's possible that this problem is due to memory issues, but I have GPU 
> with 1GB and from tests that I've done a simple PW calculation of one atom
> per unit cell doesn't crash with K points:
> 2 2 2
> but does crash with K points: 
> 3 3 3
> 
> Both calculations are preformed with ecutwfc=10.
> It doesn't seems reasonable that 1GB GPU couldn't handle such a simple calculation.
> 
> Thanks in advance,
> Uri Argaman
> 
> Ben-Gurion University
> 
> Israel
> 
> Dear Uri,
> 
> from the error message I believe the memory of your GPU is simply not 
> capable enough to run such simulation.
> Indeed, it fails during an operation of allocation on the GPU memory.
> 
> Kind Regards,
> 
> Ivan
> 
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--
Mr. Filippo SPIGA, M.Sc.
http://filippospiga.info ~ skype: filippo.spiga

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert

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