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Accelerating the computation of FLAPW methods on heterogeneous architectures

Davidović, Davor; Fabregat-Traver, Diego; Höhnerbach, Markus; Di Napoli, Edoardo (2018) Accelerating the computation of FLAPW methods on heterogeneous architectures. Concurrency and computation-practice & experience, 30 (24). ISSN 1532-0626

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Legacy codes in computational science and engineering have been very successful in providing essential functionality to researchers. However, they are not capable of exploiting the massive parallelism provided by emerging heterogeneous architectures. The lack of portable performance and scalability puts them at high risk, ie, either they evolve or they are destined to be executed on older platforms and small clusters. One example of a legacy code which would heavily benefit from a modern redesign is FLEUR, a software for electronic structure calculations. In previous work, the computational bottleneck of FLEUR was partially re-engineered to have a modular design that relies on standard building blocks, namely, BLAS and LAPACK libraries. In this paper, we demonstrate how the initial redesign enables the portability to heterogeneous architectures. More specifically, we study different approaches to port the code to architectures consisting of multi-core CPUs equipped with one or more coprocessors such as Nvidia GPUs and Intel Xeon Phis. Our final code attains over 70% of the architectures' peak performance and outperforms Nvidia's and Intel's libraries. On JURECA, the large tier-0 cluster where FLEUR is often executed, the code takes advantage of the full power of the computing nodes, attaining 5× speedup over the sole use of the CPUs.

Item Type: Article
Additional Information: Ministry of Science and Education of the Republic of Croatia; Deutsche Akademische Austauschdienst (DAAD); Bundesministeriums fur Bildung und Forschung (BMBF) through project "PPP Kroatien", Grant/Award Number: 57216700; Julich Aachen Research Alliance-High Performance Computing Deutsche Forschungsgemeinschaft (DFG), Grant/Award Number: GSC 111
Uncontrolled Keywords: FLAPW ; FLEUR ; hybrid BLAS ; multiGPU ; Phi ; portability ; scalability
Subjects: NATURAL SCIENCES > Mathematics
NATURAL SCIENCES > Mathematics > Algebra
TECHNICAL SCIENCES > Computing > Data Processing
Divisions: Center for Informatics and Computing
Project titleProject leaderProject codeProject type
High-performance tensor contractions on hybrid computing architecturesDavor DavidovićUNSPECIFIEDMZOS
Depositing User: Davor Davidović
Date Deposited: 21 Dec 2018 14:49
DOI: 10.1002/cpe.4905

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