LBcuda: a high-performance CUDA port of LBsoft for simulation of colloidal systems

TL;DR

LBcuda is a GPU-accelerated software that significantly speeds up colloidal flow simulations, enabling large-scale and high-resolution modeling for material design.

Contribution

We developed LBcuda, a GPU-optimized version of LBsoft, achieving up to 200 GLUPS performance on high-end GPUs, surpassing CPU capabilities.

Findings

Up to 200 GLUPS performance on A100 GPUs

Substantial acceleration over CPU version

Enables large-scale colloidal simulations

Abstract

We present LBcuda, a GPU accelerated version of LBsoft, our open-source MPI-based software for the simulation of multi-component colloidal flows. We describe the design principles, the optimization and the resulting performance as compared to the CPU version, using both an average cost GPU and high-end NVidia GPU cards (V100 and the latest A100). The results show a substantial acceleration for the fluid solver reaching up to 200 GLUPS (Giga Lattice Updates Per Second) on a cluster made of 512 A100 NVIDIA cards simulating a grid of eight billion lattice points. These results open attractive prospects for the computational design of new materials based on colloidal particles.