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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