Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPS

Guénolé J, Nöhring WG, Vaid A, Houlle F, Xie Z, Prakash A, Bitzek E (2020)

Publication Type: Journal article

Publication year: 2020

Journal

Computational Materials Science Elsevier

Book Volume: 175

Article Number: 109584

DOI: 10.1016/j.commatsci.2020.109584

Abstract

In atomistic simulations, pseudo-dynamical relaxation schemes often exhibit better performance and accuracy in finding local minima than line-search-based descent algorithms like steepest descent or conjugate gradient. Here, an improved version of the fast inertial relaxation engine (FIRE ) and its implementation within the open-source atomistic simulation code LAMMPS is presented. It is shown that the correct choice of time integration scheme and minimization parameters is crucial for the performance of FIRE.

Authors with CRIS profile

Aviral Vaid Lehrstuhl für Werkstoffwissenschaften (Allgemeine Werkstoffeigenschaften) Frederic Houlle Lehrstuhl für Werkstoffwissenschaften (Allgemeine Werkstoffeigenschaften) Zhuocheng Xie Lehrstuhl für Werkstoffwissenschaften (Allgemeine Werkstoffeigenschaften) Aruna Prakash Lehrstuhl für Werkstoffwissenschaften (Allgemeine Werkstoffeigenschaften) Erik Bitzek Professur für Datenbasierte Materialmodellierung

Additional Organisation(s)

Graduiertenkolleg 1896/2 In situ Mikroskopie mit Elektronen, Röntgenstrahlen und Rastersonden Interdisziplinäres Zentrum, Center for Nanoanalysis and Electron Microscopy (CENEM) Lehrstuhl für Werkstoffwissenschaften (Allgemeine Werkstoffeigenschaften)

Related research project(s)

In-situ Characterization of Nanomaterials with Electrons, X-rays/Neutrons and Scanning Probes (GRK 1896) Oct. 1, 2013 - Sept. 30, 2022 Atomistic simulations of elementary dislocation processes in coherent and semi-coherent y/y'-microstructures (C03) (SFB/TRR 103) TRR 103: Vom Atom zur Turbinenschaufel - wissenschaftliche Grundlagen für eine neue Generation einkristalliner Superlegierungen Jan. 1, 2012 - Dec. 31, 2019 Influence of Topological Anisotropy on the Mechanical Properties of Silicate Glasses SPP 1594: Topological Engineering of Ultra-Strong Glasses Aug. 1, 2012 - Aug. 1, 2015

Involved external institutions

Albert-Ludwigs-Universität Freiburg DE Germany (DE) Rheinisch-Westfälische Technische Hochschule (RWTH) Aachen DE Germany (DE)

How to cite

APA:

Guénolé, J., Nöhring, W.G., Vaid, A., Houlle, F., Xie, Z., Prakash, A., & Bitzek, E. (2020). Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPS. Computational Materials Science, 175. https://doi.org/10.1016/j.commatsci.2020.109584

MLA:

Guénolé, Julien, et al. "Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPS." Computational Materials Science 175 (2020).

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