Leadership Class Scientific and Engineering Computing: Breaking Through the Limits

0725070：伊利诺伊大学香槟分校：Thomas H.Dunning在这个项目中，位于伊利诺伊大学香槟分校的国家超级计算应用中心(NCSA)将为研究界提供一种新的计算能力，为科学和工程领域开辟新的可能性。它将为研究人员提供能力，以应对跨越广泛领域的更大、更复杂的研究挑战。NCSA将为科学和工程研究界获得、部署和运营一个非常大的、架构连贯的、创新的、领先的、高性能的计算资源，被称为Blue Waters。该系统将安装在伊利诺伊大学厄巴纳-香槟分校(UIUC)，由国家超级计算应用中心(NCSA)及其在五大湖皮塔斯卡尔计算联盟(GLC)的合作伙伴运营。最初，新系统上的大量资源分配将由NSF通过单独的同行评议竞赛授予。随着研究活动以这种方式确定，GLC将组成Petascale应用协作团队，为每个活动提供协作咨询服务。Blue Waters项目还包括针对大学预科、本科生、研究生和研究生水平的教育和推广计划。从事数学和科学的女孩(GEMS)和东南大学和学院工程教育联盟(SUCCESS)计划将增加与PB级计算相关的材料。将通过建立一个虚拟计算科学与工程学院来加强研究生教育，该学院汇集了机构合作委员会(CIC)以及爱荷华州立大学、路易斯安那州立大学和北卡罗来纳大学的每所大学的教职员工，以创建侧重于千万亿级计算和千万亿级计算的科学和工程课程。虚拟学校将探索新的教学技术，创建为理工科学生量身定做的课程、课程和证书计划，还将主办研讨会、会议、暑期学校和研讨会。该项目将包括针对模拟包开发者和有抱负的应用程序开发者的年度系列研讨会。此外，该项目还将包括两项产业伙伴关系活动。首先，Petascale中的行业合作伙伴参与计划(IPIPE)将让行业合作伙伴首先了解Petascale计划带来的技术和科学发展。第二，独立软件供应商(ISV)应用程序可伸缩性论坛将促进联盟成员、ISV和工业最终用户社区之间的合作。该奖项将允许全国各地的研究人员在以下领域进行创新研究：早期宇宙的结构发展；超新星、伽马射线爆发、双核黑洞系统的物理；中子星之间的碰撞；催化剂、药物和其他分子材料的专一性和效率的第一性原理设计；涉及生物大分子和生物分子组合的反应机制，如酶、核糖体和细胞膜；衣壳的组装；极短激光脉冲串与多原子分子的相互作用；云系、天气系统和地球气候之间的非线性相互作用；经典流体和磁性流体中分层和非分层、旋转和非旋转湍流的详细结构和间歇性的性质；以及利用高分辨率、宽带、全球地震反演来探索地球的内部结构。该奖项的更广泛影响包括：为研究和教育提供独特的基础设施；在科学中使用高性能计算的教育和培训方面的广泛努力；贝级计算技术方面的培训；促进学术界和工业界就千万亿级计算的应用进行信息交流；并通过NCSA旨在鼓励中学女生考虑以数学和科学为导向的职业的GEMS计划，扩大对计算科学的参与。

0725070: University of Illinois at Urbana-ChampaignPI: Thomas H. DunningABSTRACTIn this project, the National Center for Supercomputing Applications (NCSA) at the University of Illinois at Urbana-Champaign will provide a new class of computing capability to the research community, opening up new possibilities in science and engineering. It will provide the capability for researchers to tackle much larger and more complex research challenges across a wide spectrum of domains. NCSA will acquire, deploy and operate a very large, architecturally coherent, innovative, leadership-class, high-performance computational resource, to be known as Blue Waters, for the science and engineering research community. This system will be sited at University of Illinois at Urbana-Champaign (UIUC) where it will be operated by the National Center for Supercomputing Applications (NCSA) and its partners in the Great Lakes Consortium for Petascale Computing (GLC). Initially, large allocations of resources on the new system will be awarded by NSF through a separate peer-reviewed competition. As research activities are identified in this way, the GLC will form Petascale Application Collaboration Teams to provide collaborative consulting services to each activity.The Blue Waters project also includes education and outreach programs that will target pre-college, undergraduate, graduate and post-graduate levels. The Girls Engaged in Mathematics and Science (GEMS) and Southeastern University and College Coalition for Engineering Education (SUCCEED) programs will be augmented with materials related to petascale computing. Graduate education will be enhanced by the establishment of a Virtual School of Computational Science and Engineering that brings together the faculty at each of the universities in the Committee on Institutional Cooperation (CIC) as well as Iowa State University, Louisiana State University, and the University of North Carolina, to create courses that focus on petascale computing and petascale-enabled science and engineering. The Virtual School will explore new instructional technologies and create courses, curricula, and certificate programs that are tailored to science and engineering students and will also sponsor workshops, conferences, summer schools, and seminars.The project will include an annual series of workshops targeted at the developers of simulation packages and aspiring application developers. In addition, the project will include two industrial partnership activities. The first, Industry Partners in Petascale Engagement program (IPIPE) will provide industrial partners with a first look at the technological and scientific developments that flow from the petascale program. The second, an Independent Software Vendor (ISV) Application Scalability Forum will promote collaborations between Consortium members, ISVs, and the industrial end-user community.This award will permit investigators across the country to conduct innovative research in a number of areas including:.the development of structure in the early cosmos; the physics of supernovae, gamma-ray bursters, binary black-hole systems, and collisions between neutron stars;.the first-principles design of catalysts, pharmaceuticals, and other molecular materials for specificity and efficiency;.the mechanisms of reactions involving large bio-molecules and bio-molecular assemblages, such as enzymes, ribosomes and cellular membranes; the assembly of capsids;.the interaction of very short laser pulse trains with polyatomic molecules;.nonlinear interactions between cloud systems, weather systems and the Earth's climate; the detailed structure of, and the nature of intermittency in, stratified and unstratified, rotating and non-rotating turbulence in classical and magnetic fluids; and.the exploration of the internal structure of the Earth using high-resolution, broad-band, global seismic inversionsThe broader impacts of this award include: provisioning of unique infrastructure for research and education; extensive efforts to accelerate education and training in the use of high-performance computation in science; training in petascale computing techniques; promoting an exchange of information between academia and industry about the applications of petascale computing; andbroadening participation in computational science through NCSA's GEMS program designed to encourage middle-school girls to consider mathematics-oriented and science-oriented careers.