EAGER: Cyberinfrastructure for Atomistic Materials Science (CAMS)

EAGER：原子材料科学 (CAMS) 的网络基础设施

• 批准号: 1246173
• 负责人: Susan Sinnott
• 金额: $ 30万
• 依托单位: University of Florida
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-10-01 至 2015-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1246173&HistoricalAwards=false
• 关键词: EAGER; Cyberinfrastructure; Atomistic; Materials; Science

SUMMARYThis award made on an EAGER proposal supports a novel pilot project to develop a center that is responsive to the cyberinfrastructure needs of the materials research community. The Center for Atomistic Materials Science will focus on classical atomistic scale modeling. It will benefit the materials science community by serving as a hub for the dissemination of information about atomistic scale and related modeling methods. This two-year pilot project will shape the center, generate interest within the community, and solicit input on how the center should evolve from expert stakeholders. The center will serve several stakeholders, including code developers, frequent simulators, occasional simulators, and consumers of simulation results. In this pilot stage, the focus will be on code developer and frequent simulators. The PIs will hold town hall meetings at two technical society meetings each year to generate interest in the center and solicit input that will shape its development into a focal point of the community for cyberinfrastructure. The PIs will also organize one focused workshop per year to enable the coordination of activities among members of the atomistic materials simulation community. A set of "Consumer Guides" for non-expert will be developed and disseminated to help evaluate atomistic simulation methods, implementation, analysis methods and results. Additionally, the center will work towards developing accepted standards for community-wide codes and will develop and disseminate methodologies for transforming codes currently used only locally into robust codes with community-wide user bases. The evolving center will develop a collection of "virtual samples" that will accelerate future atomistic simulations of material microstructures by allowing users to by-pass the common, though often difficult, step associated with building these structures by hand. It will likewise develop a library of simulation tools for the preparation and analysis of materials structures. The PIs will develop a long-term plan for a community-driven, sustainable Cyberinfrastructure. The PIs will organize two Schools through the emerging center - one in Winter at the University of Florida and one in Summer at a location to be determined in consultation with the advisory board. The Schools will feature lectures by experts in the field and modules that will illustrate strengths and weaknesses of approaches. Additionally, downloadable mini-lectures will be created that will be available for viewing on the center website and on YouTube. The center website will also include downloadable mini-lectures aimed at a wide range of expertise, links to freely available codes, moderated forums aimed at practicing atomistic simulators with frequently asked questions.

摘要 该奖项是根据 EAGER 提案颁发的，旨在支持一个新颖的试点项目，以开发一个能够满足材料研究界网络基础设施需求的中心。原子材料科学中心将专注于经典原子尺度建模。它将作为原子尺度和相关建模方法信息传播的中心，使材料科学界受益。这个为期两年的试点项目将塑造该中心，引起社区的兴趣，并就该中心应如何发展征求专家利益相关者的意见。该中心将为多个利益相关者提供服务，包括代码开发人员、频繁的模拟器、偶尔的模拟器以及模拟结果的消费者。在此试点阶段，重点将放在代码开发人员和频繁的模拟器上。 PI 每年将在两次技术协会会议上举行全体会议，以引起人们对该中心的兴趣并征求意见，从而将其发展成为网络基础设施社区的焦点。 PI 还将每年组织一次重点研讨会，以协调原子材料模拟社区成员之间的活动。将开发和传播一套针对非专家的“消费者指南”，以帮助评估原子模拟方法、实施、分析方法和结果。此外，该中心将致力于为社区范围的代码制定公认的标准，并将开发和传播将目前仅在本地使用的代码转换为具有社区范围用户群的强大代码的方法。该不断发展的中心将开发一系列“虚拟样本”，允许用户绕过与手动构建这些结构相关的常见但通常很困难的步骤，从而加速未来材料微观结构的原子模拟。它还将开发一个用于材料结构准备和分析的模拟工具库。 PI 将为社区驱动、可持续的网络基础设施制定长期计划。 PI 将通过这个新兴中心组织两所学校——一所冬季在佛罗里达大学举办，一所夏季举办，地点将与咨询委员会协商确定。学校将以该领域专家的讲座和说明方法的优点和缺点的模块为特色。此外，还将创建可下载的迷你讲座，供在中心网站和 YouTube 上观看。该中心网站还将包括针对广泛专业知识的可下载迷你讲座、免费代码的链接、旨在练习原子模拟器和常见问题的主持论坛。