CAS OpenIR  > 研究所(批量导入)
A multilevel-skin neighbor list algorithm for molecular dynamics simulation
Zhang, Chenglong; Zhao, Mingcan; Hou, Chaofeng; Ge, Wei
2018
发表期刊COMPUTER PHYSICS COMMUNICATIONS
ISSN0010-4655
卷号222期号:00页码:59
摘要

Searching of the interaction pairs and organization of the interaction processes are important steps in molecular dynamics (MD) algorithms and are critical to the overall efficiency of the simulation. Neighbor lists are widely used for these steps, where thicker skin can reduce the frequency of list updating but is discounted by more computation in distance check for the particle pairs. In this paper, we propose a new neighbor-list-based algorithm with a precisely designed multilevel skin which can reduce unnecessary computation on inter-particle distances. The performance advantages over traditional methods are then analyzed against the main simulation parameters on Intel CPUs and MICs (many integrated cores), and are clearly demonstrated. The algorithm can be generalized for various discrete simulations using neighbor lists. (C) 2017 Elsevier B.V. All rights reserved.

关键词High Performance Computing Molecular Dynamics Simulation Neighbor-list-based Algorithm Searching Efficiency
文章类型Article
DOI10.1016/j.cpc.2017.09.017
语种英语
WOS记录号WOS:000418969900005
引用统计
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/23467
专题研究所(批量导入)
通讯作者Ge, Wei
推荐引用方式
GB/T 7714
Zhang, Chenglong,Zhao, Mingcan,Hou, Chaofeng,et al. A multilevel-skin neighbor list algorithm for molecular dynamics simulation[J]. COMPUTER PHYSICS COMMUNICATIONS,2018,222(00):59.
APA Zhang, Chenglong,Zhao, Mingcan,Hou, Chaofeng,&Ge, Wei.(2018).A multilevel-skin neighbor list algorithm for molecular dynamics simulation.COMPUTER PHYSICS COMMUNICATIONS,222(00),59.
MLA Zhang, Chenglong,et al."A multilevel-skin neighbor list algorithm for molecular dynamics simulation".COMPUTER PHYSICS COMMUNICATIONS 222.00(2018):59.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Zhang, Chenglong]的文章
[Zhao, Mingcan]的文章
[Hou, Chaofeng]的文章
百度学术
百度学术中相似的文章
[Zhang, Chenglong]的文章
[Zhao, Mingcan]的文章
[Hou, Chaofeng]的文章
必应学术
必应学术中相似的文章
[Zhang, Chenglong]的文章
[Zhao, Mingcan]的文章
[Hou, Chaofeng]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。