The OpenKIM processing pipeline: A cloud-based automatic material property computation engine
The OpenKIM processing pipeline: A cloud-based automatic material property computation engine
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DOI：
10.1063/5.0014267
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发表时间：
2020-08-14
影响因子：
4.4
通讯作者：
Tadmor, E. B.
中科院分区：
文献类型：
--
作者：
Karls, D. S.;Bierbaum, M.;Tadmor, E. B.
开放式原子间模型知识库（OpenKIM）是一个框架，旨在促进访问标准化的实现原子间模型的分子模拟沿着计算协议，以评估他们。这些协议包括计算模型预测的材料属性的测试和评估其编码完整性的验证检查。虽然在统一的、公开的环境中容纳这些内容是分子建模社区向前迈出的重要一步，但它进一步提供了了解原子间模型的有效性范围及其对特定目标应用的适用性的机会。为此，OpenKIM包括一个计算管道，使用https://openkim.org上OpenKIM存储库中包含的所有可用的原子间模型运行测试和验证检查。OpenKIM处理管道构建在一组托管在分布式异构硬件上的Docker映像上，并利用开源软件自动运行测试模型和验证检查模型对，并解决它们之间的依赖关系。的设计理念和实现的选择，在管道的发展进行了讨论，以及它的应用程序的原子间模型选择的一个例子。
The Open Knowledgebase of Interatomic Models (OpenKIM) is a framework intended to facilitate access to standardized implementations of interatomic models for molecular simulations along with computational protocols to evaluate them. These protocols include tests to compute material properties predicted by models and verification checks to assess their coding integrity. While housing this content in a unified, publicly available environment constitutes a major step forward for the molecular modeling community, it further presents the opportunity to understand the range of validity of interatomic models and their suitability for specific target applications. To this end, OpenKIM includes a computational pipeline that runs tests and verification checks using all available interatomic models contained within the OpenKIM Repository at https://openkim.org. The OpenKIM Processing Pipeline is built on a set of Docker images hosted on distributed, heterogeneous hardware and utilizes open-source software to automatically run test-model and verification check-model pairs and resolve dependencies between them. The design philosophy and implementation choices made in the development of the pipeline are discussed as well as an example of its application to interatomic model selection.