PyCAC: The concurrent atomistic-continuum simulation environment
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Thomas G. Payne School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0245, USA
Hao Chen Department of Aerospace Engineering, Iowa State University, Ames, Iowa 50011, USA
Yongchao Liu School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA
Liming Xiong Department of Aerospace Engineering, Iowa State University, Ames, Iowa 50011, USA
Youping Chen Department of Mechanical and Aerospace Engineering, University of Florida, Gainesville, Florida 32611-6250, USA
David L. McDowell School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0245, USA; and GWW School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0405, USA (Received 28 August 2017; accepted 2 January 2018)
We present a novel distributed-memory parallel implementation of the concurrent atomisticcontinuum (CAC) method. Written mostly in Fortran 2008 and wrapped with a Python scripting interface, the CAC simulator in PyCAC runs in parallel using Message Passing Interface with a spatial decomposition algorithm. Built upon the underlying Fortran code, the Python interface provides a robust and versatile way for users to build system configurations, run CAC simulations, and analyze results. In this paper, following a brief introduction to the theoretical background of the CAC method, we discuss the serial algorithms of dynamic, quasistatic, and hybrid CAC, along with some programming techniques used in the code. We then illustrate the parallel algorithm, quantify the parallel scalability, and discuss some software specifications of PyCAC; more information can be found in the PyCAC user’s manual that is hosted on www.pycac.org.
I. INTRODUCTION
Despite substantial insights provided by atomistic simulations over the past few decades into the basic mechanisms of metal plasticity, there is an important limitation to these techniques.1,2 Specifically, full atomistic models are impractical in simulating actual experiments of plastic deformation of metallic materials owing to the fact that dislocation pile-ups have long range stress fields that extend well beyond what can be captured using classical molecular dynamics (MD) and molecular statics (MS).3,4 This has motivated researchers to develop partitioned-domain (or domain decomposition) multiscale modeling approaches that retain atomistic resolution in regions where explicit descriptions of nanoscale structure Contributing Editor: Vikram Gavini a) Address all correspondence to this author. e-mail: [email protected] DOI: 10.1557/jmr.2018.8
and phenomena are essential, while employing continuum treatment elsewhere.5,6 One framework for such mixed continuum/atomistic modeling is the concurrent atomistic-continuum (CAC) method.7 In a prototypical CAC simulation, a simulation cell is partitioned into a coarse-grained domain at continuum level and an atomistic domain,8 employing a unified atomistic-continuum integral formulation of the governing
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