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

MRI：获取跨学科计算科学与工程的网络仪器

• 批准号: 1725573
• 负责人: Amy Apon
• 金额: $ 99.42万
• 依托单位: Clemson University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2017
• 资助国家: 美国
• 起止时间: 2017-10-01 至 2020-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1725573&HistoricalAwards=false
• 关键词: MRI; Acquisition; Cyberinstrument; Interdisciplinary; Computational

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.

该项目旨在获取、部署和维护一个高性能计算（HPC）集群，以支持广泛的数据驱动的科学和研究培训活动。受基础科学和应用科学议程的推动，该仪器将至少被以下14个合作项目使用：-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;-高尺度基因网络对齐;-肽官能化聚乙二醇（PEG）基水凝胶的建模;- 高度热稳定的共聚物-酶缀合物的计算机模拟;-使大的高分子集合的建模成为可能;-生物分子进化的计算研究;-用支架和流动转向器的血管血流的格子玻尔兹曼模拟;-自动并行参数化方法;-生物系统中罕见事件的大规模模拟;- 大规模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，该集群构成了一个急需的平台，用于协同开发和执行GPU加速的科学应用程序。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程序具有高度可扩展性，改变科学知识的获取和实施方式，以推动新技术、计算新发展，再加上传统的计算方法，推进化学、物理、生物学和材料科学领域的工作。更广泛的影响：该仪器作为一个重要的工具，为推进调查至少20名教师在合作团队从克莱姆森和克拉夫林大学，一个历史上的黑人大学的合作伙伴。350名或更多的研究生和本科生参加了拟议的研究，也参加了将使用该仪器的教育项目。此外，配置为克莱姆森“棕榈”超级计算机集群的一部分，该系统是访问其他教师，职员，博士后和学生，并提供世界一流的业务用户支持的好处，并提供了一个可持续发展的工具的路径。该团队包括9名女性研究人员和教师参与者，他们是榜样。妇女的参与，以及在该机构的研究生课程，超过全国平均水平。外联、教育和培训活动将覆盖克拉夫林大学的数十名本科生。目前和拟议的课程和研讨会都计划在各级举办。

项目成果

Insights into the roles of water on the aqueous phase reforming of glycerol

• DOI: 10.1039/c8re00267c
• 发表时间: 2019-02
• 期刊: Reaction Chemistry & Engineering
• 影响因子: 3.9
• 作者: Tianjun Xie;Cameron J. Bodenschatz;Rachel B. Getman

Medial Elastics: Efficient and Collision-Ready Deformation via Medial Axis Transform

内侧弹性：通过内侧轴变换实现高效且防碰撞的变形

• DOI: 10.1145/3384515
• 发表时间: 2020
• 期刊: ACM TRANSACTIONS ON GRAPHICS
• 影响因子: 6.2
• 作者: Lan Lei;Luo Ran;Fratarcangeli Marco;Xu Weiwei;Wang Huamin;Guo Xiaohu;Yao Junfeng;Yang Yin
• 通讯作者: Yang Yin

Modeling pKas of unfolded proteins to probe structural models of unfolded state

对未折叠蛋白的 pKa 进行建模以探测未折叠状态的结构模型

• DOI: 10.1142/s0219633619500202
• 发表时间: 2019
• 期刊: Journal of Theoretical and Computational Chemistry
• 影响因子: 2.4
• 作者: Tajielyato, Nayere;Alexov, Emil
• 通讯作者: Alexov, Emil

Real-Time Pedestrian Detection Approach with an Efficient Data Communication Bandwidth Strategy

具有高效数据通信带宽策略的实时行人检测方法

• DOI: 10.1177/0361198119843255
• 发表时间: 2019
• 期刊: Transportation Research Record: Journal of the Transportation Research Board
• 作者: Rahman, Mizanur;Islam, Mhafuzul;Calhoun, Jon;Chowdhury, Mashrur
• 通讯作者: Chowdhury, Mashrur

Uncovering biomarker genes with enriched classification potential from Hallmark gene sets

• DOI: 10.1038/s41598-019-46059-1
• 发表时间: 2019-07-05
• 期刊: SCIENTIFIC REPORTS
• 影响因子: 4.6
• 作者: Targonski, Colin A.;Shearer, Courtney A.;Feltus, F. Alex
• 通讯作者: Feltus, F. Alex