[CP2K:1732] GPGPU status

Juerg Hutter hut... at pci.uzh.ch
Thu Jan 29 13:59:54 UTC 2009

> I am interested in the status of GPGPU code in CP2K. So far, I have
> found only the very brief mention of single precision FFT using CUDA in
> the input manual and this e-mail from the CPMD archive:
> http://www.cpmd.org/pipermail/cpmd-list/2008-April/004330.html
> Could someone please give me a brief overview of the options one has in
> this area in CP2K? I would also like to know whether there is someone
> working on some sort of GPGPU code at this time.

we have been looking into this a couple of times and also have some
accelerator cards available. Up to now we couldn't find a convincing
application, meaning a project together with a hardware setup where
the work/benefit ratio is good.

> I also have one more specific question. Could FFTCU be adapted to use
> double precision capable cards? I am interested in this because of
> cluster calculations in open boundary conditions, where FFT seems to be
> the main bottleneck. Also, does anyone have any experience using FFTCU?

we have some (but not comprehensive) experience with a setup where all
of CP2K is running double precicion except for the FFT. (compile with
It seems that the loss in accuracy is not dramatic and this might be
an interesting option if a really fast single precision FFT is available.


Juerg Hutter

> Thanks a lot for any replies or comments,
> Ondrej
> >

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