GPGPU status

Ondrej Marsalek ondrej.... at
Tue Jan 27 12:52:17 UTC 2009

Dear CP2K developers,

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:

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.

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?

Thanks a lot for any replies or comments,

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