Crystal MD: The massively parallel molecular dynamics software for metal with BCC structure

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• 作者：Changjun Hu^a ; He Bai^a ; ^{baihe@xs.ustb.edu.cn} ; Xinfu He^b ; Boyao Zhang^c ; ^d ; Ningming Nie^c ; Xianmeng Wang^a ; Yingwen Ren^a
• 关键词：Irradiation environment ; Molecular dynamics ; Data structure ; High-performance computing
• 刊名：Computer Physics Communications
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：211
• 期：Complete
• 页码：73-78
• 全文大小：632 K
• 卷排序：211

文摘

Material irradiation effect is one of the most important keys to use nuclear power. However, the lack of high-throughput irradiation facility and knowledge of evolution process, lead to little understanding of the addressed issues. With the help of high-performance computing, we could make a further understanding of micro-level-material. In this paper, a new data structure is proposed for the massively parallel simulation of the evolution of metal materials under irradiation environment. Based on the proposed data structure, we developed the new molecular dynamics software named Crystal MD. The simulation with Crystal MD achieved over 90% parallel efficiency in test cases, and it takes more than 25% less memory on multi-core clusters than LAMMPS and IMD, which are two popular molecular dynamics simulation software. Using Crystal MD, a two trillion particles simulation has been performed on Tianhe-2 cluster.