MRI: Acquisition of an HPC System for Data-Driven Discovery in Computational Astrophysics, Biology, Chemistry, and Materials Science

该项目资助佐治亚理工学院购买高性能计算和存储系统。该计算仪器将支持天体物理学、生物科学、计算化学、材料与制造以及计算科学等领域的数据驱动研究。这些项目促进了国家在大数据、战略计算、材料基因组、制造伙伴关系等方面的倡议；以及NSF支持的观测站，如引力波观测站和南极中微子观测站。在使用国家超级计算机之前，该系统还可以作为开发代码、软件原型和可扩展性研究的跳板。计算方法和科学软件的进步以开源代码和数据分析门户的形式传播。超过33名教师，54名研究科学家/博士后，195名研究生和56名本科生将立即受益于该仪器。此外，该系统在国家需要的重要跨学科领域提供从本科生到早期职业研究人员的各级培训机会。该系统能力的五分之一被用于通过XSEDE的参与，使区域伙伴、少数民族服务机构的研究人员和全国其他用户能够开展研究活动。该项目涉及亚特兰大大都会地区历史悠久的黑人学院的本科生参与。通过公众兴趣和当地活动（如亚特兰大科学节）的视频，计划开展公共宣传工作。集群将常规计算节点与其他配置以强调以下其中一个的节点组合在一起：大内存、大本地存储、固态存储、图形处理单元（GPU）和ARM处理器。这样，系统就可以被各种各样的项目所采用。在天体物理学方面，该仪器支持数据驱动的研究，包括探测引力波、天体物理中微子和伽马射线。它通过利用来自主要天体粒子天文台的数据并为他们的任务做出贡献来做到这一点。它还有助于我们更好地了解超大质量黑洞的形成和宇宙的大尺度结构。该计算系统还有助于计算基因组学、系统生物学和健康分析领域并行软件的发展。在植物基因组组装和网络分析以及环境宏基因组学方面的重要应用。该仪器还为计算化学提供了下一代算法和软件，并扩展了分子模拟的边界。该系统促进了密度函数理论的进步，增强了晶体缺陷和纳米结构的研究，并在计算化学中注入了机器学习技术的新用途。它还促进了数据科学方法的发展，以在多个尺度上识别材料的构建块，从而大大缩短了新材料的开发和部署周期。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

The project funds the purchase of a high-performance computing and storage system at the Georgia Institute of Technology. This computing instrument will support data-driven research in astrophysics, biosciences, computational chemistry, materials and manufacturing, and computational science. These projects contribute to national initiatives in big data, strategic computing, materials genome, and manufacturing partnership; and NSF supported observatories such as the gravitational wave observatory and the South Pole neutrino observatory. The system also serves as a springboard for developments of codes, software prototyping, and scalability studies prior to using national supercomputers. Advances made in computational methods and scientific software are disseminated in the form of open-source codes and data analysis portals. Over 33 faculty, 54 research scientists/postdocs, 195 graduate students, and 56 undergraduate students will immediately benefit from the instrument. In addition, the system provides training opportunity at all levels from undergraduate students to early career researchers, in important interdisciplinary areas of national need. A fifth of the system capacity is utilized to enable research activities of regional partners, researchers from minority serving institutions, and other users nationally through XSEDE participation. The project involves undergraduate student participation from historically black colleges from Atlanta metropolitan area. Public outreach efforts are planned through videos of public interest and local events such as the Atlanta Science Festival.The cluster will combine regular compute nodes with others configured to emphasize one of the following: big memory, big local storage, solid state storage, Graphics Processing Units (GPU), and ARM processors. In doing so, the system can be employed by a diversity of projects. In astrophysics, the instrument bolsters data-driven research including detection of gravitational waves, astrophysical neutrinos, and gamma rays. It does it by leveraging data from leading astroparticle observatories and contributing to their mission. It also leads to improved insights into formation of supermassive black holes and large-scale structure of the universe. The computing system also aids the development of parallel software in computational genomics, systems biology, and health analytics. Important applications in assembly and network analysis of plant genomes, and environmental metagenomics are pursued. The instrument also enables next generation algorithms and software for computational chemistry and expands the boundaries of molecular simulation. The system enables advances in density function theory, enhances studies of crystal defects and nanostructures, and injects novel use of machine learning techniques in computational chemistry. It also fosters the development of data science methodologies to identify building blocks of materials at multiple scales, thus significantly reducing the development and deployments cycles for new materials.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.