cuVASP: A GPU-Accelerated Plane-Wave Electronic-Structure Code


We report about a source-code modification of the density-functional program suite VASP which greatly benefits from the use of graphics-processing units (GPUs). The blocked Davidson iteration scheme (EDDAV) has been optimized for GPUs and gains speed-ups of up to 3.39 on S1070 devices and of 6.97 on a C2050 device. Using the Fermi card, the code reaches an impressive 61.7% efficiency but does not suffer from any accuracy losses. The algorithmic bottleneck lies in the multiplication of rectangular matrices. We also give some initial thoughts about introducing a different level of parallelism in order to harness the computational power of multi-GPU installations.


Fast Fourier Transformation Memory Transfer Rectangular Matrice CUDA Kernel Vector Computing 
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  1. 1.
    S. Maintz, B. Eck, R. Dronskowski, Comp. Phys. Commun. 2011, 182, 1421. CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • Stefan Maintz
    • 1
  • Bernhard Eck
    • 1
  • Richard Dronskowski
    • 1
  1. 1.Institute of Inorganic ChemistryRWTH Aachen UniversityAachenGermany

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