<i>In Situ</i> Multiobjective Genetic-Algorithm Workflow for Training and Uncertainty Quantification of Reactive Molecular-Dynamics Force Fields

ORAL

Abstract

The conventional approach of training a ReaxFF reactive force field parameters by fitting to a quantum-mechanical database is tedious and time consuming, and requires a considerable degree of prior experience. For fast and automated development of ReaxFF force fields, we propose a dynamic approach of directly fitting ReaxFF based reactive molecular dynamics (RMD) trajectories against a quantum molecular dynamics (QMD) trajectory on the fly. Here, we present a scalable in situ MOGA (iMOGA) workflow that eliminates the file I/O bottleneck involving file base communication between RMD, QMD and genetic algorithm computations, using inter-process communications but with minimal modification of the original parallel RMD code. The iMOGA workflow has been used to tune ReaxFF parameters for the sulfidation of MoO3 by H2S, while providing uncertainty quantification (UQ) of the force field.

*This work was supported as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award Number DE-SC00014607. The simulations were performed at the Argonne Leadership Computing Facility under the DOE INCITE prog

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Presenters

  • Ankit Mishra

    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California

Authors

  • Ankit Mishra

    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California

  • Sungwook Hong

    • Univ of Southern California
    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California
    • University of Southern California

  • Pankaj Rajak

    • Univ of Southern California
    • University of Southern California
    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California

  • Chunyang Sheng

    • Univ of Southern California
    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California
    • University of Southern California

  • Kenichi Nomura

    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California

  • Rajiv Kalia

    • Univ of Southern California
    • Physics & Astronomy, University of Southern California
    • University of Southern California
    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California
    • Collaboratory of Advanced Computing and Simulations, Univ of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Physics, University of Southern California

  • Aiichiro Nakano

    • Univ of Southern California
    • Physics & Astronomy, University of Southern California
    • University of Southern California
    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California
    • Collaboratory of Advanced Computing and Simulations, Univ of Southern California
    • Physics, University of Southern California

  • Priya Vashishta

    • Univ of Southern California
    • Physics & Astronomy, University of Southern California
    • University of Southern California
    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California
    • Collaboratory of Advanced Computing and Simulations, Univ of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Physics, University of Southern California