HACPar: An efficient parallel multiscale framework for hybrid atomistic–continuum simulation at the micro- and nanoscale
HACPar: An efficient parallel multiscale framework for hybrid atomistic–continuum simulation at the micro- and nanoscale
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DOI：
10.1177/1687814017714730
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发表时间：
2017-08
影响因子：
2.1
通讯作者：
Xiaoguang Ren;Qian Wang-;Liyang Xu;Wenjing Yang;Xinhai Xu
中科院分区：
文献类型：
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作者：
Xiaoguang Ren;Qian Wang-;Liyang Xu;Wenjing Yang;Xinhai Xu
基于区域分解的混合原子-连续介质耦合方法是微流控模拟的重要工具。然而，现有的代码往往需要进行重大修改，以实现这种模拟，这带来了很大的困难。在本文中，为了提供一个高效和易于使用的软件框架，为现场用户，我们提出了一个混合原子连续体并行耦合框架，命名为HACPar，基于开源软件平台。本文首次提出了基于几何分解的混合原子-连续体耦合框架的软件体系结构，给出了该框架的具体实现，并对面向耦合的并行问题进行了深入研究，为其他多尺度并行应用的灵活性和效率的提高提供了借鉴。基准测试案例验证了该框架的正确性和有效性。基准测试结果表明，混合模拟的可扩展性达到1536个核心。
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.