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

Stefan Maintz, Bernhard Eck and Richard Dronskowski ()
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Stefan Maintz: RWTH Aachen University, Institute of Inorganic Chemistry
Bernhard Eck: RWTH Aachen University, Institute of Inorganic Chemistry
Richard Dronskowski: RWTH Aachen University, Institute of Inorganic Chemistry

A chapter in High Performance Computing in Science and Engineering '11, 2012, pp 201-205 from Springer

Abstract: Abstract 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.

Keywords: Fast Fourier Transformation; Memory Transfer; Rectangular Matrice; CUDA Kernel; Vector Computing (search for similar items in EconPapers)
Date: 2012
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DOI: 10.1007/978-3-642-23869-7_16

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