Its something I have been thinking about, at the level of reading
about CUDA ;-)
I did not go even as far as 'hello world' or buying a card yet!
Awfully old fashioned.
From what I understand, GP-GPU is useful for specific problems, under
the general idea of 'stream processing'
That means that if you have a lot of objects that should be treated
exactly the same way, then you would get
significant speed-up. Also, the 'treatment' has to be within what GPUs
are good at, and they should work
with small chunks of memory. btw, I wonder still what is the speed
difference calculating a few thousand
of exponentials in a GP-GPU and an SSE2-enabled CPU ? Any idea ?
In X-ray crystallography, model building seems to be indeed something
you can approach with GP-GPU.
Refinement and data processing seem to be a no-nein-niet-oxi to me,
while phasing seems to be an idea,
but most likely not worth it.
In the context of ARP/wARP its not worth it, since model building is
2-10% of the execution time.
Algorithms like ACMI's model building are worth it and they are
already multi-CPU parallel.
Then the questions becomes if its faster to wait for 16-core
processors (two years?) or spend two years
programing in CUDA a software that will be not really portable...
Having said all these, I might be trying it! ;-)
A.
On Sep 18, 2008, at 10:02, Andrzej Lyskowski wrote:
> Hi,
>
> I was just testing CUDA enabled version of VMD and saw an increase
> of calculation speed just like promised - more or less 70 times!
>
> Makes me wonder is anybody writing crystallographic software plans
> to implement GPU support for the calculations? It would be nice to
> use all the resources of our computers.
>
> Regards, Andrzej
>
> --
>
> Andrzej LYSKOWSKI, Ph.D. (andrzej[.]lyskowski[@]helsinki[.]fi)
> Institute of Biotechnology - Structural Biology & Biophysics
>
> P. O. Box 65 - Viikinkaari 1 - Floor/Room: 4/4316
> Mail: FIN-00014 University of HELSINKI, FINLAND
> Delivery: FIN-00710 University of HELSINKI, FINLAND
>
> TEL.: 358 9 191 58921
> FAX : 358 9 191 59940
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