论文标题
HPC扩展到OpenKIM处理管道
HPC Extensions to the OpenKIM Processing Pipeline
论文作者
论文摘要
原子质模型（OpenKIM）的开放知识库是NSF科学网关，该网关构成了原子质模型（电势和力场）的功能齐全的计算机实现，以及使用它们来计算材料属性的模拟代码。原子间模型与兼容的仿真代码结合，并通过基于云的计算平台OpenKim Processing Pipeline以完全自动化的方式执行。文献中先前引入的管道不足以支持材料科学界在材料科学界必不可少的大规模计算。因此，我们向管道提出扩展，使其可以以有效且性能的方式利用高性能计算（HPC）资源。
The Open Knowledgebase of Interatomic Models (OpenKIM) is an NSF Science Gateway that archives fully functional computer implementations of interatomic models (potentials and force fields) and simulation codes that use them to compute material properties. Interatomic models are coupled with compatible simulation codes and executed in a fully automated manner by the OpenKIM processing pipeline, a cloud-based computation platform. The pipeline as previously introduced in the literature was insufficient to support the large-scale computations that have become necessary within the materials science community. Accordingly, we present extensions made to the pipeline that allow it to utilize High-Performance Computing (HPC) resources in an efficient and performant fashion.
