Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 572-597 |
| Number of pages | 26 |
| Journal | International Journal of High Performance Computing Applications |
| Volume | 35 |
| Issue number | 6 |
| DOIs | |
| State | Published - Nov 2021 |
Funding
This article describes objective technical results and analysis. Any subjective views or opinions that might be expressed in the article do not necessarily represent the views of the U.S. Department of Energy or the United States Government. The author(s) disclosed receipt of the following financial support for the research, authorship, and/or publication of this article: This work was performed as part of the CoPA, supported by the Exascale Computing Project (17-SC-20-SC), a collaborative effort of the US DOE Office of Science and the NNSA. Assigned: Los Alamos Unclassified Report (LA-UR) 20-26599. This work was performed at Argonne National Laboratory under the U.S. Department of Energy contract DE-AC02-06CH11357, Lawrence Livermore National Laboratory under U.S. Government Contract DE-AC52-07NA27344, Oak Ridge National Laboratory under U.S. Government Contract DE-AC05-00OR22725, Princeton Plasma Physics Laboratory under U.S. Department of Energy contract DE-AC02-06CH11357 with Princeton University, Los Alamos National Laboratory, and at Sandia National Laboratories. Los Alamos National Laboratory is operated by Triad National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy (Contract No. 89233218NCA000001). Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract number DE-NA-0003525. This research used resources of the Oak Ridge Leadership Computing Facility (OLCF), the Argonne Leadership Computing Facility (ALCF), and the National Energy Research Scientific Computing Center (NERSC), supported by DOE under the contract numbers DE-AC05-00OR22725, DE-AC02–06CH11357, and DEAC02-05CH11231, respectively. The author(s) disclosed receipt of the following financial support for the research, authorship, and/or publication of this article: This work was performed as part of the CoPA, supported by the Exascale Computing Project (17-SC-20-SC), a collaborative effort of the US DOE Office of Science and the NNSA. Assigned: Los Alamos Unclassified Report (LA-UR) 20-26599. This work was performed at Argonne National Laboratory under the U.S. Department of Energy contract DE-AC02-06CH11357, Lawrence Livermore National Laboratory under U.S. Government Contract DE-AC52-07NA27344, Oak Ridge National Laboratory under U.S. Government Contract DE-AC05-00OR22725, Princeton Plasma Physics Laboratory under U.S. Department of Energy contract DE-AC02-06CH11357 with Princeton University, Los Alamos National Laboratory, and at Sandia National Laboratories. Los Alamos National Laboratory is operated by Triad National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy (Contract No. 89233218NCA000001). Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract number DE-NA-0003525. This research used resources of the Oak Ridge Leadership Computing Facility (OLCF), the Argonne Leadership Computing Facility (ALCF), and the National Energy Research Scientific Computing Center (NERSC), supported by DOE under the contract numbers DE-AC05-00OR22725, DE-AC02–06CH11357, and DEAC02-05CH11231, respectively.
Keywords
- Cabana particle toolkit
- Co-design for exascale
- PROGRESS/BML for electronic structure
- particle applications
- performance portability across architectures