EAGER: Cyberinfrastructure for Atomistic Materials Science (CAMS)

这个奖项是在一个热切的提案上颁发的，该奖项支持一个新颖的试点项目，该项目旨在建立一个中心，以响应材料研究界的网络基础设施需求。原子材料科学中心将专注于经典的原子尺度模拟。它将使材料科学界受益，因为它是传播关于原子尺度和相关建模方法的信息的中心。这个为期两年的试点项目将塑造该中心，在社区内引起兴趣，并征求专家利益相关者对该中心应如何发展的意见。该中心将为几个利益相关者提供服务，包括代码开发人员、频繁的模拟器、临时模拟器和模拟结果的消费者。在这个试点阶段，重点将放在代码开发人员和频繁使用的模拟器上。PIS每年将在两次技术协会会议上举行市政厅会议，以激发人们对该中心的兴趣，并征求意见，将其发展成为社区网络基础设施的焦点。PIS还将每年组织一次有重点的讲习班，以协调原子材料模拟界成员之间的活动。将为非专家制定并分发一套《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当地使用的代码转换为具有社区范围用户基础的健壮代码的方法。这个不断发展的中心将开发一组“虚拟样本”，通过允许用户绕过与手工建造这些结构相关的常见步骤，来加速未来材料微观结构的原子化模拟。它还将开发一个模拟工具库，用于材料结构的准备和分析。私人机构督导计划将为社区主导、可持续发展的数码基建发展长远计划。PIS将通过新兴中心组织两所学校-一所在佛罗里达大学冬季，另一所在夏季，地点将与顾问委员会协商确定。这些学校将以该领域专家的讲座和说明各种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，可在中心网站和YouTube上观看。该中心的网站还将包括针对各种专业知识的可下载迷你讲座、免费提供的代码链接、旨在练习带有常见问题的原子模拟器的主持论坛。

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.