Cabana: A Performance Portable Library for Particle-Based Simulations

Abstract

Particle-based simulations are ubiquitous throughout many fields of computational science and engineering, spanning the atomistic level with molecular dynamics (MD), to mesoscale particle-in-cell (PIC) simulations for solid mechanics, device-scale modeling with PIC methods for plasma physics, and massive N-body cosmology simulations of galaxy structures, with many other methods in between (Hockney & Eastwood, 1989). While these methods use particles to represent significantly different entities with completely different physical models, many low-level details are shared including performant algorithms for short-and/or long-range particle interactions, multi-node particle communication patterns, and other data management tasks such as particle sorting and neighbor list construction.

Co-design for Particle Applications at Exascale

“…Two main library directions have emerged: one focused on QMD and another for most other particle methods. The Cabana particle library [3] targets non-quantum methods and two are provided for QMD: the Parallel, Rapid O(N), and Graph-Based Recursive Electronic Structure Solver (PROGRESS) and the Basic Matrix Library (BML) [4] libraries. Each strives for performance portability, flexibility, and scalability, on both CPU and GPU architectures, by providing optimized data structures and layouts, data movement, algorithms, and parallel communication in the context of the sub-motifs they address.…”

Developing performance portable plasma edge simulations: A survey

“…At a level lower, the Cabana [109] library provides a number of data structures, algorithms and utilities specifically for particle-based simulations. Parallel execution of particle kernels is achieved through Kokkos for on-node parallelism and MPI for off-node communication.…”