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A hybrid MPI-CUDA approach for nonequispaced discrete Fourier transformation
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Number of Authors: 22021 (English)In: Computer Physics Communications, ISSN 0010-4655, E-ISSN 1879-2944, Vol. 258, article id 107513Article in journal (Refereed) Published
Abstract [en]

Nonequispaced discrete Fourier transformation (NDFT) is widely applied in all aspects of computational science and engineering. The computational efficiency and accuracy of NDFT has always been a critical issue in hindering its comprehensive applications both in intensive and in extensive aspects of scientific computing. In our previous work Yang et al. (2018), a CUNFFT method was proposed and it shown outstanding performance in handling NDFT at intermediate scale based on CUDA (Compute Unified Device Architecture) technology. In the current work, we further improved the computational efficiency of the CUNTTF method using an efficient MPI-CUDA hybrid parallelization (HP) scheme of NFFT to achieve a cutting-edge treatment of NDFT at super extended scale. Within this HP-NFFT method, the spatial domain of NDFT is decomposed into several parts according to the accumulative feature of NDFT and the detailed number of CPU and GPU nodes. These decomposed NDFT subcells are independently calculated on different CPU nodes using a MPI process-level parallelization mode, and on different GPU nodes using a CUDA thread-level parallelization mode and CUNFFT algorithm. A massive benchmarking of the HP-NFFT method indicates that this method exhibits a dramatic improvement in computational efficiency for handling NDFT at super extended scale without loss of computational precision. Furthermore, the HP-NFFT method is validated via the calculation of Madelung constant of fluorite crystal structure, and thereafter verified that this method is robust for the calculation of electrostatic interactions between charged ions in molecular dynamics simulation systems.

Place, publisher, year, edition, pages
2021. Vol. 258, article id 107513
Keywords [en]
NDFT, MPI, GPU, CUDA, CUNFFT, HP-NFFT, Madelung constant, Electrostatic interactions
National Category
Computer and Information Sciences Mathematics
Identifiers
URN: urn:nbn:se:su:diva-188090DOI: 10.1016/j.cpc.2020.107513ISI: 000587360000004OAI: oai:DiVA.org:su-188090DiVA, id: diva2:1515998
Available from: 2021-01-11 Created: 2021-01-11 Last updated: 2022-02-28Bibliographically approved

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Wang, Yong-Lei

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