CUDA-C GPU port of VASP

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Revision as of 16:41, 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.
  • NCORE ≠ 1 (or equivalently: NPAR#of-MPI-ranks/KPAR) is not supported at the moment.
  • 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

Related Tags and Sections

ALGO, LHFCALC, LREAL, LCALCEPS, Installing VASP


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