Berlin 2018 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 47: Poster Session II

MM 47.24: Poster

Mittwoch, 14. März 2018, 18:30–19:45, Poster C

The FLAPW code FLEUR: scaling and performance improvements on the route towards the exascale — •Daniel Wortmann, Uliana Alekseeva, Gregor Michalicek, and Stefan Blügel — Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 54248 Jülich, Germany

While our all-electron density functional theory (DFT) code FLEUR[1] is used successfully since many years on a variety of different computing platforms, current developments in computer architectures and supercomputing infrastructure define new challenges and restriction on the present and future use of such comprehensive DFT codes. In particular the strong increase of additional intra-node parallelism, from the increasing number of CPU cores to the advances in GPU based computing, requires extensive adjustments of the existing code base and the reevaluation of existing implementations.

We present our recent developments of the FLEUR code starting from the performance analysis up to the discussion of algorithmic changes in the full-potential linearized augmented plane-wave (FLAPW) approach. We demonstrate that this enables the code to simulate systems of more than 1000 atoms efficiently using more than 6000 cores. The state of the GPU-aware implementation is also discussed and the obstacles specific to this computing platform are identified.
The work has been supported by the MaX European Center of Excellence in Computing[2] (H2020-EINFRA-2015-1 project: GA 676598).
Homepage of the open-source code FLEUR: http://www.flapw.de
http://www.max-centre.eu