KinetiX: A performance portable code generator for chemical kinetics and transport properties

Abstract

We present KinetiX, a software toolkit to generate computationally efficient fuel-specific routines for the chemical source term, thermodynamic and mixture-averaged transport properties for use in combustion simulation codes. The C++ routines are designed for high-performance execution on both CPU and GPU architectures. On CPUs, chemical kinetics computations are optimized by eliminating redundant operations and using data alignment and loops with trivial access patterns that enable auto-vectorization, reducing the latency of complex mathematical operations. On GPUs, performance is improved by loop unrolling, reducing the number of costly exponential evaluations and limiting the number of live variables for better register usage. The accuracy of the generated routines is checked against reference values computed using Cantera and the maximum relative errors are below ${10}^{-7}$. We evaluate the performance of the kernels on some of the latest CPU and GPU architectures from AMD and NVIDIA, i.e., AMD EPYC 9653, AMD MI250X, and NVIDIA H100. The routines generated by KinetiX outperform the general-purpose Cantera library, achieving speedups of up to 2.4x for species production rates and 3.2x for mixture-averaged transport properties on CPUs. Compared to the routines generated by PelePhysics (CEPTR), KinetiX achieves speedups of up to 2.6x on CPUs and 1.7x on GPUs for the species production rates kernel on a single-threaded basis.

Program summary

Program Title: KinetiX

CPC Library link to program files: https://doi.org/10.17632/cjwxfw4btt.1

Developer's repository link: https://github.com/bogdandanciu/KinetiX

Licensing provisions: BSD 2-clause

Programming language: Python, C++

Nature of problem: Combustion simulations require efficient computation of chemical source terms, thermodynamic and transport properties for diverse fuel types. The challenge is optimizing these computations for both CPUs and GPUs without compromising accuracy.

Solution method: Starting from an input file containing kinetic parameters, thermodynamic and transport data, KinetiX generates fuel-specific routines to compute species production rates, thermodynamic and mixture-averaged transport properties for high-performance execution on both CPU and GPU architectures.