MRI: Acquisition of a Cyberinstrument for Interdisciplinary Computational Science and Engineering

该项目获取、部署和维护高性能计算（HPC）集群，旨在支持广泛的数据支持科学和研究培训活动。在基础科学和应用科学议程的推动下，该工具将至少用于以下引用的14个合作项目：-主题模型的质量和可扩展性；-机器学习和网络的多网格和多尺度优化；-多功能聚合物的计算研究；-大规模基因网络比对；-多肽功能化聚乙二醇（PEG）基水凝胶的建模；-高热稳定性共聚物-酶偶联物的计算机模拟；-实现大型大分子组合的建模；-生物分子进化的计算研究；-支架和分流器血管血流的晶格玻尔兹曼模拟；-自动化并行参数化方法；-生物系统中罕见事件的大规模模拟；-大型金属阳离子催化剂的性能优化与负载平衡；-原子尺度金属阳离子催化剂中烷烃选择性氧化的基本见解，以及-核材料化学稳定性的计算测定。该仪器是计算机科学项目的主要资源，包括可扩展的机器学习和利用新兴内存和图形处理单元（GPU）技术的方法。此外，集群构成了协作开发和执行gpu加速科学应用程序的急需平台。通过Omni-path提供的固态磁盘（ssd）和内存路径使管理复杂操作的研究应用具有高可扩展性，改变了科学知识的获取和实施方式，推动了新技术，计算领域的新发展，结合传统计算方法，推动了化学，物理，生物和材料科学的发展。更广泛的影响：该工具是克莱姆森和克拉弗林大学（一个历史悠久的黑人大学合作伙伴）合作团队中至少20名教师推进探究的重要工具。350名或更多的研究生和本科生参与将使用该仪器的研究和教育项目。此外，作为克莱姆森“棕榈”超级计算机集群的一部分，该系统可供其他教职员工、博士后和学生访问，并为世界级的操作用户支持提供好处，并为仪器的可持续性提供途径。该团队包括九名女性研究人员和教职员工，她们是榜样。妇女的参与，以及在该机构的研究生课程，超过了全国平均水平。外展、教育和培训活动将惠及数十名克拉弗林大学的本科生。目前和拟议的课程和讨论会已计划在各级举办。

This project, acquiring, deploying, and maintaining a high performance computing (HPC) cluster, aims to support a broad range of data-enabled science and research training activities. Motivated by both fundamental and applied science agendas, the instrument will be utilized by at least the fourteen collaborative projects cited below:- Quality and Scalability of Topic Models;- Multigrid and Multiscale Optimization for Machine Learning and Networks;- Computational Studies of Multifunctional Polymers;- Gene Network Alignment at High-scale;- Modeling of Peptide-functionalized Polyethylene-glycol (PEG)-based Hydrogels;- Computer Simulations of Highly Thermostable Copolymer-enzyme Conjugates;- Enabling Modeling of Large Macromolecular Assemblages;- Computational Studies of Biomolecular Evolution;- Lattice Boltzmann Simulation of Vascular Blood Flow with Stents and Flow Diverters;- Automated Parallel Parameterization Methods;- Large-scale Simulations of Rare Events in Biological Systems;- Performance Optimization and Load Balancing for Large-scale Metal Cation Catalysts; - Fundamental Insights into Alkane Selective Oxidation in Atomic-scale Metal Cation Catalysts, and- Computation Determination of Chemical Stability of Nuclear Materials.The instrument is the primary resource for the projects in computer science, including scalable machine learning and methods for utilization of emerging memory and Graphics Processing Unit (GPU) technologies. Moreover, the cluster constitutes a much needed platform for collaborative development and execution of GPU-accelerated scientific applications. The solid-state disks (SSDs) and memory paths available through Omni-path enable high scalability of research applications that manage complex operations, Transforming the way scientific knowledge is attained and implemented to drive new technologies, new developments in computing, coupled with traditional computational methods, advance efforts in chemistry, physics, biology, and materials science. Broader Impacts:The instrument serves as an essential tool for advancing inquiry for at least 20 faculty in the collaborative team from Clemson and Claflin University, an Historically Black University partner. Three hundred fifty or more graduate and undergraduate students participate in the research proposed and also in the educational projects that will use the instrument. Furthermore, configured as part of the Clemson "Palmetto" supercomputer cluster, the system is accessible to other faculty, staff, postdocs, and students and provides benefit to world-class operational user support and offers a path for sustainability for the instrument. The team includes nine women researchers and faculty participants who serve as role models. The participation of women, as well as in graduate programs at this institution, exceeds the national average. Outreach, education, and training activities will reach dozens of undergraduate participants at Claflin University. Current and proposed courses and seminars are planned at all levels.