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 opensource 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.

Transient Two-Way Molecular-Continuum Coupling with OpenFOAM and MaMiCo: A Sensitivity Study

“…A molecular-continuum coupled simulation can be performed using various opensource software approaches. Besides general frameworks for the coupling of numerical simulation models-for example, preCICE (https://github.com/precice/precice, accessed on 9 November 2021) specific open-source libraries for molecular-continuum coupling have been developed, such as the CPL-library (https://github.com/Crompulence/ cpl-library, accessed on 9 November 2021), MaMiCo (https://github.com/HSU-HPC/ MaMiCo, accessed on 9 November 2021) and HAC-par [17]. Since they are customized for these kinds of simulations, they offer many special features (for example, MaM-iCo's multi-instance sampling, which means several quasi-identical, yet randomized molecular dynamics simulations are performed, and hydrodynamic quantities are sampled from this ensemble before it is applied in the continuum simulation) and are generally more suitable for molecular-continuum coupling.…”