Software Environment for Actionable & VVUQ-evaluated Exascale Applications (SEAVEA)

可操作的软件环境

• 批准号: EP/W007711/1
• 负责人: Peter Coveney
• 金额: $ 92.82万
• 依托单位: University College London
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2021
• 资助国家: 英国
• 起止时间: 2021 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FW007711%2F1
• 关键词: Software; Environment; Actionable; VVUQ; evaluated

Uncertainty quantification, verification and validation are crucial to establish the reliability and reproducibility of all forms of computer-based simulation. We propose to establish an open source and open development VVUQ toolkit optimised for efficient execution at current pre- and emerging exascale, which will raise new challenges and new opportunities for simulations in fields as diverse as fusion and climate modelling.Computer simulation results are validated compared with experiment in several ways, ranging from qualitative to quantitative measures which apply a validation metric. Likewise, verification is concerned with confirmation that the mathematical model and corresponding algorithm have been coded correctly. Uncertainty quantification (UQ) is concerned with understanding the origins of and assessing the magnitudes of the errors which accompany computer simulations, whether epistemic or aleatoric. VVUQ is necessary for any simulation that makes predictions in advance of an event to become actionable - that is, for its output to be useful in any form of decision-making process, from government interventions in pandemics to the choice of materials to combine for aircraft wing production. Here, exascale computing offers more opportunities to make actionable predictions.Moreover, because VVUQ is intrinsically compute intensive due to its ensemble-based execution pattern, it too requires exascale resources, as well as advanced resource management strategies to efficiently manage the large numbers of concurrent runs necessary. We propose to establish an open source and open development VVUQ toolkit optimised for efficient execution at current pre- and emerging exascale. This will include advanced approaches for surrogate modelling in order to minimise the expense and time needed to perform the most compute-intensive calculations and will demonstrate its efficiency gains for a diverse array of VVUQ workflows within multiple scientific applications, and on architecturally and geographically diverse emerging exascale environments. The software developed, implemented and benchmarked in this project will become an open and invaluable asset to the UK ExCALIBUR community but also much more widely within UK and internationally as high-performance computing enters the exascale era.The proposed exascale toolkit will be built on a combination of widely used tools and services which will be evolved to handle systems of increasing levels of complexity. These include components from the VECMA project (EasyVVUQ, FabSim3, QCG-PJ and EasySurrogate), as well as the UCL-Alan Turing Institute Multi-Output Gaussian Process Emulator (MOGP). We will apply these capabilities to several applications, including: (i) the UKAEA's tokamak fusion modelling use case for which a working software environment will be produced; (ii) weather and climate forecasting for the Met Office; (iii) turbulent flow simulation for environmental science; (iv) prediction of advanced materials properties of graphene-polymer based nanocomposites for aerospace applications; (v) high-fidelity patient-specific virtual human blood flow system for medical research; (vi) drug discovery; and (vii) human migration.

不确定度的量化、验证和确认对于确定所有形式的基于计算机的模拟的可靠性和再现性至关重要。我们建议建立一个开源和开放开发的VVUQ工具包，该工具包经过优化，可以在当前的前级和新兴级上高效执行，这将给从聚变和气候模拟在内的各种领域的模拟带来新的挑战和新的机会。计算机模拟结果通过几种方式与实验进行比较验证，从应用验证度量的定性度量到定量度量。同样，验证涉及确认数学模型和相应的算法已被正确编码。不确定性量化(UQ)关注于理解误差的来源和评估伴随着计算机模拟的误差的大小，无论是认知性的还是任意性的。VVUQ对于任何在事件发生前做出预测的模拟都是必要的，也就是说，它的输出在任何形式的决策过程中都是有用的，从政府对流行病的干预到选择组合用于飞机机翼生产的材料。在这里，亿级计算提供了更多的机会来做出可操作的预测。此外，由于VVUQ的基于集成的执行模式本质上是计算密集型的，它也需要亿级资源以及高级资源管理策略来高效地管理所需的大量并发运行。我们建议建立一个开源和开放开发的VVUQ工具包，该工具包经过优化，可以在当前的预级和新兴艾级级别下高效执行。这将包括先进的代理建模方法，以最大限度地减少执行计算最密集的计算所需的费用和时间，并将展示其在多个科学应用中的各种VVUQ工作流以及在架构和地理上多样化的新兴亿级环境中的效率收益。在该项目中开发、实施和基准的软件将成为英国王者之剑社区的一项开放和无价的资产，但随着高性能计算进入艾级时代，它将在英国国内和国际上得到更广泛的应用。拟议的艾级工具包将建立在广泛使用的工具和服务的组合之上，这些工具和服务将演变为处理日益复杂的系统。其中包括VECMA项目的组件(EasyVVUQ、FabSim3、QCG-PJ和EasySurrogate)，以及UCL-Alan Turing Institute多输出高斯过程仿真器(MOGP)。我们将把这些能力应用于几个应用，其中包括：(I)将产生工作软件环境的UKAEA的托卡马克融合建模用例；(Ii)英国气象局的天气和气候预报；(Iii)环境科学的湍流模拟；(Iv)用于航空航天的石墨烯-聚合物基纳米复合材料的先进材料性能预测；(V)用于医学研究的高保真针对特定患者的虚拟人体血液流动系统；(Vi)药物发现；以及(Vii)人类迁移。

项目成果

TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal.

• DOI: 10.1021/acs.jcim.2c01596
• 发表时间: 2023-02-13
• 期刊: JOURNAL OF CHEMICAL INFORMATION AND MODELING
• 影响因子: 5.6
• 作者: Bieniek, Mateusz K.;Wade, Alexander D.;Bhati, Agastya P.;Wan, Shunzhou;Coveney, Peter, V
• 通讯作者: Coveney, Peter, V

AN ADAPTIVE STRATEGY FOR SEQUENTIAL DESIGNS OF MULTILEVEL COMPUTER EXPERIMENTS

多级计算机实验序贯设计的自适应策略

• 发表时间: 2023
• 期刊: INTERNATIONAL JOURNAL FOR UNCERTAINTY QUANTIFICATION
• 影响因子: 1.7
• 作者: Ehara Ayao

Multi-level emulation of tsunami simulations over Cilacap, South Java, Indonesia

印度尼西亚南爪哇芝拉扎海啸模拟的多级模拟

• DOI: 10.1007/s10596-022-10183-1
• 发表时间: 2022
• 期刊: Computational Geosciences
• 影响因子: 2.5
• 作者: Ehara A

FabSim3: An automation toolkit for verified simulations using high performance computing

FabSim3：使用高性能计算进行验证模拟的自动化工具包

• DOI: 10.1016/j.cpc.2022.108596
• 发表时间: 2023
• 期刊: Computer Physics Communications
• 影响因子: 6.3
• 作者: Groen D

Structure and dynamics of an archetypal DNA nanoarchitecture revealed via cryo-EM and molecular dynamics simulations.

• DOI: 10.1038/s41467-023-38681-5
• 发表时间: 2023-06-19
• 期刊: NATURE COMMUNICATIONS
• 影响因子: 16.6
• 作者: Ahmad, Katya;Javed, Abid;Lanphere, Conor;Coveney, Peter V.;Orlova, Elena V.;Howorka, Stefan
• 通讯作者: Howorka, Stefan