Efficient mesoscale hydrodynamics: multiparticle collision dynamics with massively parallel GPU acceleration

TL;DR

This paper introduces a highly efficient, open-source GPU-accelerated implementation of multiparticle collision dynamics (MPCD) that enables large-scale mesoscale hydrodynamics simulations with optimized performance and scalability.

Contribution

The authors develop and optimize a GPU-based MPCD software that scales efficiently across hundreds of GPUs, incorporating mixed-precision computing for improved performance without sacrificing accuracy.

Findings

Achieves excellent weak and strong scaling on GPU clusters.

Demonstrates simulation of mesoscale hydrodynamics at previously inaccessible scales.

Provides a versatile tool for complex fluid simulations with research-relevant interactions.

Abstract

We present an efficient open-source implementation of the multiparticle collision dynamics (MPCD) algorithm that scales to run on hundreds of graphics processing units (GPUs). We especially focus on optimizations for modern GPU architectures and communication patterns between multiple GPUs. We show that a mixed-precision computing model can improve performance compared to a fully double-precision model while still providing good numerical accuracy. We report weak and strong scaling benchmarks of a reference MPCD solvent and a benchmark of a polymer solution with research-relevant interactions and system size. Our MPCD software enables simulations of mesoscale hydrodynamics at length and time scales that would be otherwise challenging or impossible to access.