Enabling particle applications for exascale computing platforms
| Autor: | Stan Gerald Moore, Daniel Osei-Kuffuor, Adrian Pope, Christian F. A. Negre, C. S. Chang, Stephane Ethier, Guangye Chen, Salman Habib, Shane Fogerty, Steven J. Plimpton, Aaron Scheinberg, Robert Bird, Susan M. Mniszewski, Jean-Luc Fattebert, Damien Lebrun-Grandie, Samuel Temple Reeve, Lee Ricketson, Adetokunbo Adedoyin, Jamaludin Mohd-Yusof, James Belak, Michael E. Wall, A. Y. Sharma, Stuart R. Slattery, Christoph Junghans |
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| Rok vydání: | 2021 |
| Předmět: |
FOS: Computer and information sciences
010304 chemical physics Computer science 01 natural sciences Exascale computing 010305 fluids & plasmas Theoretical Computer Science Computer architecture Computer Science - Distributed Parallel and Cluster Computing Hardware and Architecture 0103 physical sciences Key (cryptography) Center (algebra and category theory) Distributed Parallel and Cluster Computing (cs.DC) Software |
| DOI: | 10.48550/arxiv.2109.09056 |
| Popis: | 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. Comment: 26 pages, 17 figures |
| Databáze: | OpenAIRE |
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