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

该项目旨在获取、部署和维护高性能计算(HPC)集群，旨在支持广泛的基于数据的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，该仪器将至少被以下14个合作项目所利用：-主题模型的质量和可扩展性；-机器学习和网络的多重网格和多尺度优化；-多功能聚合物的计算研究；-高规模的基因网络比对；-基于多肽功能化的聚乙二醇基水凝胶的建模；-高度耐热的共聚物-酶结合物的计算机模拟；-能够对大的大分子组合进行建模；-生物分子进化的计算研究；-格子玻尔兹曼模拟有支架和流量分流器的血管血流；-自动化的并行参数化法；-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和负载平衡；-原子尺度金属阳离子催化剂中烷烃选择氧化的基本见解，以及-核材料化学稳定性的计算确定。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存储器和图形处理单元(GPU)技术的方法。此外，该集群构成了协作开发和执行GPU加速的科学应用程序所急需的平台。通过Omni-Path提供的固态硬盘(SSD)和存储路径实现了管理复杂操作的研究应用程序的高度可扩展性，改变了获取和实施科学知识的方式，以推动新技术、新的计算方法以及传统计算方法的发展，推动化学、物理、生物和材料科学的努力。更广泛的影响：该工具是克莱姆森和克莱夫林大学合作团队中至少20名教师推进调查的必要工具，克莱夫林大学是黑人大学的历史合作伙伴。350名或更多的研究生和本科生参与了拟议的研究，也参与了将使用该仪器的教育项目。此外，该系统被配置为克莱姆森“Palmetto”超级计算机集群的一部分，其他教职员工、博士后和学生都可以访问该系统，并提供世界级的操作用户支持，并为仪器的可持续发展提供了一条途径。该团队包括9名女性研究人员和教职员工参与者，她们充当了榜样。妇女的参与率以及该机构研究生课程的参与率都高于全国平均水平。推广、教育和培训活动将惠及克莱夫林大学的数十名本科生参与者。目前和拟议的各级课程和研讨会都有计划。

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.