An integrated framework for accelerating reactive flow simulation using GPU and machine learning models

Abstract: Recent progress in AI and high-performance computing (HPC) have brought potentially game-changing opportunities in accelerating reactive flow simulations. In this study, we introduce an open-source computational fluid dynamics (CFD) framework that integrates the strengths of ML and graphics processing unit (GPU) to demonstrate their combined capability. Within this framework, all computational operations are solely executed on GPU, including ML-accelerated chemistry integration, fully-implicit solving of PDEs, and computation of thermal and transport properties, thereby eliminating the CPU-GPU memory copy overhead. Optimisations both within the kernel functions and during the kernel launch process are conducted to enhance computational performance. Strategies such as static data reorganisation and dynamic data allocation are adopted to reduce the GPU memory footprint. The computational performance is evaluated in two turbulent flame benchmarks using quasi-DNS and LES modelling, respectively. Remarkably, while maintaining a similar level of accuracy to the conventional CPU/CVODE-based solver, the GPU/ML-accelerated approach shows an overall speedup of over two orders of magnitude for both cases. This result highlights that high-fidelity turbulent combustion simulation with finite-rate chemistry that requires normally hundreds of CPUs can now be performed on portable devices such as laptops with a medium-end GPU.