Molecular dynamics simulation of complex multiphase flow on a computer cluster with GPUs

• 来源期刊: 中国科学B辑（英文版）
• 年，卷（期）: 2009,（3）
• 页码范围: 372-380
• 页数: 9页
• 语种: 英文
• DOI: 10.1007/s11426-009-0069-0

摘要

Compute Unified Device Architecture (CUDA) was used to design and implement molecular dynamics (MD) simulations on graphics processing units (GPU). With an NVIDIA Tesla C870, a 20-60 fold speedup over that of one core of the Intel Xeon 5430 CPU was achieved, reaching up to 150 Gflopa. MD simulation of cavity flow and particle-bubble interaction in liquid was implemented on multiple GPUs using a message passing interface (MPI). Up to 200 GPUs were tested on a special network topology, which achieves good scalability. The capability of GPU clusters for large-scale molecular dynamics simulation of meso-scale flow behavior was, therefore, uncovered.