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.
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References
S. Maintz, B. Eck, R. Dronskowski, Comp. Phys. Commun. 2011, 182, 1421.
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© 2012 Springer-Verlag Berlin Heidelberg
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Maintz, S., Eck, B., Dronskowski, R. (2012). cuVASP: A GPU-Accelerated Plane-Wave Electronic-Structure Code. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering '11. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-23869-7_16
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DOI: https://doi.org/10.1007/978-3-642-23869-7_16
Publisher Name: Springer, Berlin, Heidelberg
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