Influence of integration formulations on the performance of the fast inertial relaxation engine (FIRE) method

doi:10.1016/j.commatsci.2018.09.049

CORC > 力学研究所 > 中国科学院力学研究所 > 非线性力学国家重点实验室

	Influence of integration formulations on the performance of the fast inertial relaxation engine (FIRE) method
	Shuang F(双飞); Xiao P(肖攀); Shi RH ; Ke FJ(柯孚久); Bai YL(白以龙)
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2019
卷号	156 页码:135-141
关键词	Energy minimization Fast inertial relaxation engine method Integration formulations Molecular simulations
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2018.09.049
英文摘要	As a simple and robust minimization algorithm with high efficiency, the fast inertial relaxation engine (FIRE) method has been widely applied in various fields. Different from the viewpoint of previous reports, the present study found out that integration formulations in the FIRE method have huge influence on its convergence performance and capability of critical analysis. Specifically, the Forward Euler (FE) integration is found ill-suited for all the trial applications due to the outdated velocity update; the Velocity Verlet (VV) integration shows robust convergence and superior efficiency, but loses the ability of critical analysis; the Semi-implicit Euler (SE) integration endows the FIRE method with the critical analysis ability as well as good efficiency, but its convergence is conditional. It is also found that the FIRE method using a modified energy monitor shows more robust convergence than using the original power monitor. Further investigation indicates that the SE integration combined with the energy monitor should be the first choice for the FIRE method in general molecular statics simulations. These findings extend the capability of FIRE and provide practical suggestions for selecting minimization algorithms in molecular simulations.
分类号	二类
WOS关键词	MOLECULAR-DYNAMICS SIMULATIONS ; STRATEGY
WOS研究方向	Materials Science, Multidisciplinary
语种	英语
WOS记录号	WOS:000449375500017
资助机构	Strategic Priority Research Program (B) of the Chinese Academy of Sciences [XDB22040501] ; National Natural Science Foundation of China [11672298, 11432014, 11790291]
其他责任者	Xiao, P
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/78477]
专题	力学研究所_非线性力学国家重点实验室
作者单位	1.{Shuang, Fei、Xiao, Pan、Shi, Ronghao、Bai, Yilong} Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China 2.{Shuang, Fei、Shi, Ronghao} Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China 3.{Ke, Fujiu} Beihang Univ, Sch Phys & Nucl Energy Engn, Beijing 100191, Peoples R China
推荐引用方式 GB/T 7714	Shuang F,Xiao P,Shi RH,et al. Influence of integration formulations on the performance of the fast inertial relaxation engine (FIRE) method[J]. COMPUTATIONAL MATERIALS SCIENCE,2019,156:135-141.
APA	双飞,肖攀,Shi RH,柯孚久,&白以龙.(2019).Influence of integration formulations on the performance of the fast inertial relaxation engine (FIRE) method.COMPUTATIONAL MATERIALS SCIENCE,156,135-141.
MLA	双飞,et al."Influence of integration formulations on the performance of the fast inertial relaxation engine (FIRE) method".COMPUTATIONAL MATERIALS SCIENCE 156(2019):135-141.