Enabling particle applications for exascale computing platforms

TL;DR

This paper discusses the co-design efforts within the Exascale Computing Project to develop applications and libraries for particle-based simulations, addressing challenges across various particle interaction methods to enable exascale computing.

Contribution

It introduces co-designed proxy applications and libraries tailored for particle applications, facilitating performance evaluation and optimization for exascale platforms.

Findings

Development of proxy applications like ExaMiniMD and CabanaMD.

Creation of modular libraries such as Cabana and PROGRESS/BML.

Demonstrated performance and productivity improvements in application codes.

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.