Co-design for Particle Applications at Exascale

Co-design across the Exascale Computing Project has been critical for both enabling science applications and bringing disparate communities together. Developing and porting applications to the various high-performance computing architectures on pre-exascale and exascale computers has been quite challenging due to the diversity of hardware features and software stacks. The Co-design Center for Particle Applications (CoPA) has developed and enhanced the Cabana and Parallel, Rapid O(N), and Graph-Based Recursive Electronic Structure Solver (PROGRESS)/Basic Matrix Library (BML) libraries to facilitate the creation of new particle applications, make existing particle applications exascale capable, and allow teams to explore new capabilities. Particle methods from the atomistic, mesoscale, and continuum through cosmological scales have been built with Cabana, along with new possibilities for application coupling. Similarly, the PROGRESS/BML library has enabled quantum particle applications with linear algebra solvers to use advanced hardware. Across these CoPA-developed libraries, the co-design abstraction layer combines performance portability with math library support to facilitate the separation of concerns and directly support science runs.