HTMPC: A heavily templated C++ library for large scale particle-based mesoscale hydrodynamics simulations using multiparticle collision dynamics

TL;DR

HTMPC is a highly templated C++ library enabling large-scale, multi-architecture particle-based mesoscale hydrodynamics simulations with demonstrated scalability to over a trillion particles across distributed computing systems.

Contribution

The paper introduces HTMPC, a novel plugin-based, heavily templated C++ library supporting scalable MPC simulations on CPUs and GPUs with hardware abstraction.

Findings

Successfully simulated over a trillion particles

Demonstrated scalability across thousands of MPI ranks

Validated versatility with colloid suspension examples

Abstract

We present HTMPC, a Heavily Templated C++ library for large-scale simulations implementing multi-particle collision dynamics (MPC), a particle-based mesoscale hydrodynamic simulation method. The implementation is plugin-based, and designed for distributed computing over an arbitrary number of MPI ranks. By abstracting the hardware-dependent parts of the implementation, we provide an identical application-code base for various architectures, currently supporting CPUs and CUDA-capable GPUs. We have examined the code for a system of more than a trillion MPC particles distributed over a few thousand MPI ranks (GPUs), demonstrating the scalability of the implementation and its applicability to large-scale hydrodynamic simulations. As showcases, we examine passive and active suspension of colloids, which confirms the extensibility and versatility of our plugin-based implementation.