Enabling Particle Applications for Exascale Computing Platforms

The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applications (CoPA) is addressing challenges faced by particle-based applications across four “sub-motifs”: short-range partic...

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Bibliographic Details
Published in:	The international journal of high performance computing applications Vol. 35; no. 6
Main Authors:	Mniszewski, Susan M., Belak, James, Fattebert, Jean-Luc, Negre, Christian F.A., Slattery, Stuart R., Adedoyin, Adetokunbo A., Bird, Robert F., Chang, Choongseok, Chen, Guangye, Ethier, Stéphane, Fogerty, Shane Patrick, Habib, Salman, Junghans, Christoph, Lebrun-Grandié, Damien, Mohd-Yusof, Jamaludin, Moore, Stan G., Osei-Kuffuor, Daniel, Plimpton, Steven J., Pope, Adrian, Reeve, Samuel Temple, Ricketson, Lee, Scheinberg, Aaron, Sharma, Amil Y., Wall, Michael E.
Format:	Journal Article
Language:	English
Published:	United States SAGE 01-07-2021
Subjects:	cabana particle toolkit co-design for exascale MATHEMATICS AND COMPUTING particle applications performance portability across architectures PROGRESS/BML for electronic structure
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Summary:	The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applications (CoPA) is addressing challenges faced by particle-based applications across four “sub-motifs”: short-range particle–particle interactions (e.g., those which often dominate molecular dynamics (MD) and smoothed particle hydrodynamics (SPH) methods), long-range particle–particle interactions (e.g., electrostatic MD and gravitational N-body), particle-in-cell (PIC) methods, and linear-scaling electronic structure and quantum molecular dynamics (QMD) algorithms. Our crosscutting co-designed technologies fall into two categories: proxy applications (or “apps”) and libraries. Proxy apps are vehicles used to evaluate the viability of incorporating various types of algorithms, data structures, and architecture-specific optimizations and the associated trade-offs; examples include ExaMiniMD, CabanaMD, CabanaPIC, and ExaSP2. Libraries are modular instantiations that multiple applications can utilize or be built upon; CoPA has developed the Cabana particle library, PROGRESS/BML libraries for QMD, and the SWFFT and fftMPI parallel FFT libraries. Success is measured by identifiable “lessons learned” that are translated either directly into parent production application codes or into libraries, with demonstrated performance and/or productivity improvement. The libraries and their use in CoPA’s ECP application partner codes are also addressed.
Bibliography:	USDOE Office of Science (SC) SAND-2021-7422J; LA-UR-20-26599 AC04-94AL85000; AC02-06CH11357; AC52-07NA27344; AC05-00OR22725; 89233218NCA000001; NA0003525; 89233218CNA000001 USDOE National Nuclear Security Administration (NNSA)
ISSN:	1094-3420 1741-2846