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.
- 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
- 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).
Related Tags and Sections
ALGO, LHFCALC, LREAL, LCALCEPS, Installing VASP