期刊
INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS
卷 35, 期 6, 页码 572-597出版社
SAGE PUBLICATIONS LTD
DOI: 10.1177/10943420211022829
关键词
Cabana particle toolkit; Co-design for exascale; particle applications; performance portability across architectures; PROGRESS; BML for electronic structure
类别
资金
- Exascale Computing Project [17-SC-20-SC]
- US DOE Office of Science
- NNSA
- U.S. Department of Energy [DE-AC02-06CH11357, 89233218NCA000001]
- Lawrence Livermore National Laboratory under U.S. Government [DE-AC52-07NA27344]
- Oak Ridge National Laboratory under U.S. Government [DE-AC05-00OR22725]
- Princeton Plasma Physics Laboratory under U.S. Department of Energy [DE-AC02-06CH11357]
- U.S. Department of Energy's National Nuclear Security Administration [DE-NA-0003525]
- DOE [DE-AC02-06CH11357, DEAC05-00OR22725, DEAC0205CH11231]
The ECP focuses on co-design to prepare key applications for exascale computing, with CoPA addressing challenges faced by particle-based applications through the development of proxy apps and libraries, aiming to improve performance and productivity.
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.
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