Accelerating Atmospheric Chemical Kinetics for Climate Simulations

The study of atmospheric chemistry-climate interactions is one of today's great computational challenges. Advances in the architecture of Graphics Processing Units (GPUs) in both raw computational power and memory bandwidth sparked the interest for General-Purpose computing on graphics accelerators in scientific applications. However, the introduction of GPUs in the High Performance Computing (HPC) landscape increased the complexity of software development, due to the inherent heterogeneity requirements of programming models and design approaches, creating a gap in uptake and attainable performance in the presently available scientific community codes. This paper provides an overview of the challenges encountered when using GPU accelerators to achieve optimal performance to calculate the kinetics of chemical tracers in climate models, the techniques used to address them and the insights gained from the process. The paper presents the development of a chemical kinetics code-to-code parser to automatically generate chemical kinetics calculations on three different generations of GPU accelerators (M2070, K80, and P100). The accelerated portion of the application achieves a speedup of up to 22x, equivalent to performance gains of +19 percent up to +90 percent compared with the processor-only version, when using a cluster of 8 Nodes with dual Intel E5-2680 v3 processor and a Kepler architecture (K80), allowing faster completion of the simulations. The paper also provides practical insights and relevant considerations for the development and acceleration of complex applications.