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Saturday, July 04, 2020

NEW RELEASE: VASP with GPU support

A new release of VASP, version, 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:

And check out the following: