An Efficient Particle Tracking Algorithm for Large-Scale Parallel Pseudo-Spectral Simulations of Turbulence

Particle tracking in large-scale numerical simulations of turbulent flows presents one of the major bottlenecks in parallel performance and scaling efficiency. Here, we describe a particle tracking algorithm for large-scale parallel pseudo-spectral simulations of turbulence which scales well up to billions of tracer particles on modern high-performance computing architectures. We summarize the standard parallel methods used to solve the fluid equations in our hybrid MPI/OpenMP implementation. As the main focus, we describe the implementation of the particle tracking algorithm and document its computational performance. To address the extensive inter-process communication required by particle tracking, we introduce a task-based approach to overlap point-to-point communications with computations, thereby enabling improved resource utilization. We characterize the computational cost as a function of the number of particles tracked and compare it with the flow field computation, showing that the cost of particle tracking is very small for typical applications.