HACPar: An efficient parallel multiscale framework for hybrid atomistic–continuum simulation at the micro- and nanoscale

Abstract

The hybrid atomistic–continuum coupling method based on domain decomposition serves as an important tool for the microfluidic simulation. However, major modifications to existing codes are often required to enable such simulations, which pose significant difficulties. In this article, in order to provide an efficient and easy-to-use software framework for field users, we propose a hybrid atomistic–continuum parallel coupling framework, named HACPar, based on open-source software platforms. We abstract the software architecture of the hybrid atomistic–continuum coupling framework based on geometric decomposition for the first time, demonstrate the detailed implementation of the framework, and present deep research on the coupling-oriented parallel issues which may improve the flexibility and efficiency of other multiscale parallel applications. The benchmark cases verify the correctness and efficiency of our HACPar framework. The benchmark results show that the scalability of the hybrid simulations is reached up to 1536 cores.