Enabling particle applications for exascale computing platforms

SM Mniszewski and J Belak and JL Fattebert and CFA Negre and SR Slattery and AA Adedoyin and RF Bird and C Chang and GY Chen and S Ethier and S Fogerty and S Habib and C Junghans and D Lebrun-Grandie and J Mohd-Yusof and SG Moore and D Osei-Kuffuor and SJ Plimpton and A Pope and ST Reeve and L Ricketson and A Scheinberg and AY Sharma and ME Wall, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 35, 572-597 (2021).

DOI: 10.1177/10943420211022829

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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