Paper Info
Title
Crystal MD: The massively parallel molecular dynamics software for metal with BCC structure.
Abstract
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.
Year
DOI
Venue
2017
10.1016/j.cpc.2016.07.011
Computer Physics Communications
Keywords
Field
DocType
Irradiation environment,Molecular dynamics,Data structure,High-performance computing
Orders of magnitude (numbers),Data structure,Cluster (physics),Supercomputer,Massively parallel,Computer science,Parallel computing,Software,Molecular dynamics,Test case
Journal
Volume
ISSN
Citations 
211
0010-4655
2
PageRank 
References 
Authors
0.42
3
7
Name
Order
Citations
PageRank
Changjun Hu113027.56
He Bai220.42
Xinfu He360.88
Boyao Zhang420.42
NINGMING NIE5102.61
Xianmeng Wang661.22
Yingwen Ren720.42