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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)
AbstractAs 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 Specifically, the Forward Euler (FE) integration is found ill-suited for all the trial applications due to the outdated velocity update; the Velocity Verlet (VV) integration shows robust convergence and superior efficiency, but loses the ability of critical analysis; the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.
KeywordEnergy minimization Fast inertial relaxation engine method Integration formulations Molecular simulations
Indexed BySCI ; EI
WOS IDWOS:000449375500017
WOS Research AreaMaterials Science, Multidisciplinary
WOS SubjectMaterials Science
Funding OrganizationStrategic Priority Research Program (B) of the Chinese Academy of Sciences [XDB22040501] ; National Natural Science Foundation of China [11672298, 11432014, 11790291]
ContributorXiao, P
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Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Affiliation1.{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
Recommended Citation
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.
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