MISA-MD: A New Design of Molecular Dynamics Software for GPU Architecture.
2022 IEEE 24th Int Conf on High Performance Computing & Communications; 8th Int Conf on Data Science & Systems; 20th Int Conf on Smart City; 8th Int Conf on Dependability in Sensor, Cloud & Big Data Systems & Application (HPCC/DSS/SmartCity/DependSys)(2022)
摘要
Molecular dynamics is a significant method in computational material and many other fields, and is computationally intensive. In this paper, we present a new molecular dynamics software, MISA-MD, which is mainly designed for high computational performance on GPU architecture. The main contributions include a redesign of the atom data structure, communication optimizations, parallel strategies and a series of GPU optimizations on memory accessing. Compared to the CPU version, the presented version of MISA-MD can achieve more than 130 speedup when running on GPU hardware. Moreover, our MISAMD code also demonstrates 51 % performance improvement, when compared to the well-known software LAMMPS on GPU.
更多查看译文
关键词
efficient memory assessing,performance optimization,Struct of Array,computational materials
AI 理解论文
溯源树
样例
![](https://originalfileserver.aminer.cn/sys/aminer/pubs/mrt_preview.jpeg)
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要