Co-design in molecular dynamics for exascale

The continuing push towards exascale computing capabilities and accompanying shift toward heterogeneous hardware has highlighted the need for rethinking of even well-established computational methods. We focus here on molecular dynamics, assessing common algorithmic choices (e.g. ordering of computation and data layout in memory) and discussing new choices for novel machines. This talk will primarily explore how changes in data structure, particularly use of hybrid array-of-structs-of-arrays (AoSoA), i) both enable and require changes to compute kernels and ii) map well to multiple hardware architectures (e.g. both CPU and GPU). This exploration is enabled through the Co-design center for Particle Applications (CoPA) Cabana library for particle-based simulation methods.