Materials and Molecular Modeling at the Exascale
Materials and Molecular Modeling at the Exascale
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DOI：
10.1109/mcse.2022.3141328
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发表时间：
2022-01-01
影响因子：
2.1
通讯作者：
Woodley, Scott M.
中科院分区：
文献类型：
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作者：
Keal, Thomas W.;Elena, Alin-Marin;Woodley, Scott M.
向亿亿次计算的过渡将使前所未有的准确性和复杂性的模拟成为可能。我们专注于材料和分子建模（MMM），致力于高保真度，对技术感兴趣的复杂系统进行计算机实验。这一进展将对所使用的软件提出前所未有的挑战，特别是如何利用巨大的并行度以及在此类平台上创建有效工作流程和数据管理的相关问题。在英国境内。的ExCALIBUR计算计划，我们的英国- MMM设计和开发工作组与广泛的MMM社区合作，以确定将推动未来艾级软件开发的高优先级应用程序。我们提出了一个概述的选定的案例研究，提出了新的方法论的挑战exascale平台和讨论的要求，软件的挑战，以及每个应用领域的影响。
The transition to exascale computing will make possible simulations of unprecedented accuracy and complexity. We focus on materials and molecular modeling (MMM) aspiring to high fidelity, in silico experiments on complex systems of technological interest. This progress will present unprecedented challenges to the software used, especially how to exploit the huge degree of parallelism and the associated problems of creating effective workflows and data management on such platforms. Within the U.K.'s ExCALIBUR computing initiative, our U.K.- led MMM Design and Development Working Group has worked with the broad MMM community to identify high-priority applications that will drive future exascale software developments. We present an overview of selected case studies that pose new methodological challenges on exascale platforms and discuss the requirements, software challenges, and impact of each application area.