CUDA-C GPU port of VASP

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

• 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).

Additional information

• The presentation at SC15 by GPU developer Max Hutchinson.
• GTC 2013 audio & video presentation on the development of GPU-accelerated VASP.
• Dr. Peter Larsson's blog (National Supercomputer Centre at Linköping University, Sweden).

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