CUDA-C GPU port of VASP: Difference between revisions
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'''N.B.''': The GPU port of VASP is freely available to VASP5-licensees. | '''N.B.''': The GPU port of VASP is freely available to VASP5-licensees. | ||
== Hardware/Software | == Hardware/Software requirements == | ||
== People == | == People == | ||
Revision as of 12:02, 12 February 2016
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 GPU port of VASP requires NCORE=1 (default).
- 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.
Hardware/Software requirements
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).
- Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics, Ross Walker and Andreas Goetz (Editors), John Wiley & Sons, Inc., UK.
- 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