Hi! We know that some of you have already started to play with the GPU-accelerated version of gromacs-4.5-beta, and that there are more users who have had questions about the strenghts/weaknesses/properties of those gromacs versions.
Long-term we're quite committed to CUDA, and it will get significantly faster and parallel, not to mention we'll eventually support a much wider set of Gromacs features. We're getting great support from people at Nvidia in this, in particular Duncan Poole and collaborators such as Chris Butler, Roy Kim, Scott LeGrand, and Andrew Walsh. However, since it's still a bit different from normal (CPU) versions property-wise, Nvidia has helped us by offering a test program where you can get remote access to cutting-edge hardware and see how it behaves for _your_ particular application, rather than having to rely on generic benchmarks. This is also a great opportunity for us to get feedback - most simulations require slightly different settings to really shine on GPUs, and we'd like to automate that as far as possible. If this is something you're interested in you can get more information directly at http://www.nvidia.com/MD_Test_Drive, and Roy has also said you can contact him directly at [email protected] Cheers, Erik ---------------------------------------------------------- Erik Lindahl <[email protected]> Professor, Computational Structural Biology Center for Biomembrane Research & Swedish e-Science Research Center Department of Biochemistry & Biophysics, Stockholm University Tel: +468164675 Cell: +46703844534
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