CUDA-C GPU port of VASP: Difference between revisions

Revision as of 13:37, 10 February 2016

Several core algorithms of VASP have been ported to run on GPU-accelerated hardware (as of VASP.5.4.1.05Feb16).

Electronic minimisation: the blocked-Davidson and RMM-DIIS algorithms (ALGO= Normal, Fast, and VeryFast).
Hybrid functionals: the action of the Fock-exchange potential on the wave functions (LHFCALC=.TRUE.).

LREAL=.FALSE. is currently unsuported . The GPU port of VASP requires the use of real-space-projection operators (i.e., LREAL= Auto | .TRUE.).
LCALCEPS=.TRUE.
NCORE ≠ 1 (or equivalently: NPAR ≠ #of-MPI-ranks / KPAR) is not supported at the moment. The GPU port of VASP requires NCORE=1 (default).
The gamma-only version of VASP has not been ported to GPU (yet).

N.B.: The GPU port of VASP is freely available to VASP5-licensees.

The GPU port of VASP only exist 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)

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).
Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics, Ross Walker and Andreas Goetz (Editors), John Wiley & Sons, Inc., UK.
Speeding up plane-wave electronic-structure calculations using graphics-processing units, S. Mainz et al., Comput. Phys. Comm. 182, 1421 (2011).

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 * ''Accelerating VASP Electronic Structure Calculations Using Graphic Processing Units'', M. Hacene ''et al.'', [http://dx.doi.org/10.1002/jcc.23096 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, [http://dx.doi.org/10.1016/j.cpc.2012.02.017 Comput. Phys. Comm. 183, 1422 (2012)].
+* [http://www.wiley.com/WileyCDA/WileyTitle/productCd-1118661788.html ''Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics''], Ross Walker and Andreas Goetz (Editors), John Wiley & Sons, Inc., UK.
 * ''Speeding up plane-wave electronic-structure calculations using graphics-processing units'', S. Mainz ''et al.'', [http://dx.doi.org/10.1016/j.cpc.2011.03.010 Comput. Phys. Comm. 182, 1421 (2011)].