CUDA-C GPU port of VASP

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Revision as of 00:41, 9 February 2016 by Vaspmaster (talk | contribs)

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

Explicity ported to run on GPU-accelerated hardware
  • 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.).
Unsuported (for now)
  • 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.
  • 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.

People

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)

Publications

Additional information


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