TY - JOUR
T1 - Enabling particle applications for exascale computing platforms
AU - Mniszewski, Susan M.
AU - Belak, James
AU - Fattebert, Jean Luc
AU - Negre, Christian F.A.
AU - Slattery, Stuart R.
AU - Adedoyin, Adetokunbo A.
AU - Bird, Robert F.
AU - Chang, Choongseok
AU - Chen, Guangye
AU - Ethier, Stéphane
AU - Fogerty, Shane
AU - Habib, Salman
AU - Junghans, Christoph
AU - Lebrun-Grandié, Damien
AU - Mohd-Yusof, Jamaludin
AU - Moore, Stan G.
AU - Osei-Kuffuor, Daniel
AU - Plimpton, Steven J.
AU - Pope, Adrian
AU - Reeve, Samuel Temple
AU - Ricketson, Lee
AU - Scheinberg, Aaron
AU - Sharma, Amil Y.
AU - Wall, Michael E.
PY - 2021/11
Y1 - 2021/11
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85109331977&partnerID=8YFLogxK
U2 - 10.1177/10943420211022829
DO - 10.1177/10943420211022829
M3 - Article
SN - 1094-3420
VL - 35
SP - 572
EP - 597
JO - International Journal of High Performance Computing Applications
JF - International Journal of High Performance Computing Applications
IS - 6
ER -