Coupling Finite Element Method with Large Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) for Hierarchical Multiscale Simulations

In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform hierarchical multiscale simulations in highly scalable parallel c...

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Published in:arXiv.org
Main Authors: Murashima, Takahiro, Urata, Shingo, Li, Shaofan
Format: Paper
Language:English
Published: Ithaca Cornell University Library, arXiv.org 30.06.2019
Subjects:
Algorithms
Computer simulation
Coupling (molecular)
Elastic deformation
Elastic limit
Finite element analysis
Finite element method
Mathematical analysis
Molecular dynamics
Multiscale analysis
Necking
Plastic deformation
Simulation
Single crystals
Strain localization
ISSN:2331-8422
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Abstract In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform hierarchical multiscale simulations in highly scalable parallel computations. The algorithm was firstly verified by performing simulations of single crystal copper deformation, and a good agreement with the well-established method was confirmed. Then, we applied the multiscale method to simulate mechanical responses of a polymeric material composed of multi-million fine scale atoms inside the representative unit cells (r-cell) against uniaxial loading. It was observed that the method can successfully capture plastic deformation in the polymer at macroscale, and reproduces the double yield points typical in polymeric materials, strain localization and necking deformation after the second yield point. In addition, parallel scalability of the multiscale algorithm was examined up to around 100 thousand processors with 10 million particles, and an almost ideal strong scaling was achieved thanks to LAMMPS parallel architecture.
AbstractList In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform hierarchical multiscale simulations in highly scalable parallel computations. The algorithm was firstly verified by performing simulations of single crystal copper deformation, and a good agreement with the well-established method was confirmed. Then, we applied the multiscale method to simulate mechanical responses of a polymeric material composed of multi-million fine scale atoms inside the representative unit cells (r-cell) against uniaxial loading. It was observed that the method can successfully capture plastic deformation in the polymer at macroscale, and reproduces the double yield points typical in polymeric materials, strain localization and necking deformation after the second yield point. In addition, parallel scalability of the multiscale algorithm was examined up to around 100 thousand processors with 10 million particles, and an almost ideal strong scaling was achieved thanks to LAMMPS parallel architecture.
Author Murashima, Takahiro
Urata, Shingo
Li, Shaofan
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  givenname: Shingo
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  givenname: Shaofan
  surname: Li
  fullname: Li, Shaofan
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SubjectTerms Algorithms
Computer simulation
Coupling (molecular)
Elastic deformation
Elastic limit
Finite element analysis
Finite element method
Mathematical analysis
Molecular dynamics
Multiscale analysis
Necking
Plastic deformation
Simulation
Single crystals
Strain localization
Title Coupling Finite Element Method with Large Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) for Hierarchical Multiscale Simulations
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