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[交流] VASP with GPU support 已有5人参与

A new release of VASP, version 5.4.1.05Feb16, is available for download now (for all holders of a valid "VASP.5.2" license)!

This release includes a port of VASP for GPU accelerated hardware!

Several core algorithms of VASP have been ported to run on GPU accelerated hardware, e.g.:
◾Blocked-Davidson and RMM-DIIS
◾Hybrid functionals
◾Application of the real-space projection operators

The GPU port of VASP only exists because of the excellent work of the following people:
◾Maxwell Hutchinson (University of Chicago) and Mike Widom (Carnegie Mellon).
◾Xavier Rozanska and Paul Fleurat-Lessard (ENS-Lyon).
◾Mohamed Hacene, Ani Anciaux-Sedrakian, Diego Klahr, and Thomas Guignon (IFPEN).
◾Jeroen Bedorf, Przemyslaw Tredak, Dusan Stosic, Arash Ashari, Paul Springer Darko Stosic, Christoph Angerer, and Sarah Tariq (NVIDIA).

If you'd like to read up on this topic, have a look at:
◾Accelerating VASP Electronic Structure Calculations Using Graphic Processing Units, M. Hacene et al., J. Comput. Chem. 33, 2581 (2012).
◾VASP on a GPU: Application to exact-exchange calculations of the stability of elemental boron, M. Hutchinson and W. Widom, Comput. Phys. Comm. 183, 1422 (2012).
◾Speeding up plane-wave electronic-structure calculations using graphics-processing units, S. Mainz et al., Comput. Phys. Comm. 182, 1421 (2011).

And check out the following:
◾The presentation by GPU developer, Max Hutchinson, at SC15.
◾GTC 2013 audio & video presentation on the development of GPU-accelerated VASP.
◾Dr. Peter Larsson's blog (National Supercomputer Centre at Linköping University, Sweden).
http://www.vasp.at/index.php/new ... -1-with-gpu-support

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