MRI: Acquisition of a High Performance Hybrid Computer Cluster for Computational Modeling

MRI：获取用于计算建模的高性能混合计算机集群

• 批准号: 2117247
• 负责人: Thomas Cundari
• 金额: $ 68.64万
• 依托单位: University of North Texas
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-10-01 至 2024-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2117247&HistoricalAwards=false
• 关键词: MRI; Acquisition; Performance; Hybrid; Computer

This project will permit the purchase, installation, and operation of a new high-performance computing (HPC) resource, called CRUNTCH4, to be deployed at the University of North Texas’ (UNT) Center for Advanced Scientific Computing and Modeling (CASCaM). This much needed HPC resource combines different computing architectures and significant amounts of data storage, all connected via a high-speed communications fabric. This computing resource will provide the means for CASCaM investigators to continue research on a broad range of topics including quantum chemistry, materials design, biomolecular simulations, machine-learning based chemical discovery, and bioinformatics, among others. CASCaM hosts a robust computational modeling program composed of computational and experimental researchers involving development and application of computational tools in an interdisciplinary environment encompassing Chemistry, Physics, Biology, Materials Science and Engineering. UNT’s CASCaM program has a strong emphasis on research and research training of early career scientists – Ph.D., undergraduate, and high school students. The CASCaM researchers comprise 40% women and 20% minoritized peoples. Additionally, UNT Chemistry has one of the longest-running NSF-REU summer scholar programs in Chemistry, with many participants using CASCaM computing resources. The HPC resource design and capabilities will enable current and future CASCaM researchers to conduct state-of-the-art simulations, addressing a diverse array of important scientific problems. The hybrid architecture of CRUNTCH4 is composed of a 54-node HPC system coupled to a large storage device and medium-term backup storage device with high-speed interconnects. This system comprises 43 general purpose Intel Xeon CPU nodes (36 core, 196 GB mem/node), 7 Nvidia Ampere graphics processing unity (GPU) nodes (4 GPU/node with NVLink), 2 large memory CPU nodes (48 core,1.5 TB mem/node), two administration nodes, one 1 PB ExaScaler Network-attached Storage (NAS), and one 670 TB block storage array node, all connected via HDR100 InfiniBand fabric, resulting in over 484 TFLOPS of peak theoretical performance. The heterogeneous architecture of this resource will enable the investigation of a broad range of scientific topics, including high-level quantum chemistry, hybrid quantum mechanics/molecular mechanics, materials design, biomolecular simulations, bioinformatics, machine-learning based chemical discovery, to name a few. The diversity of career experience and research topics in CASCaM makes for an exhilarating scientific environment, and thus the impact of the equipment across different scientific fields and career stages will be tremendous.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.

该项目将允许购买、安装和运行名为CRUNTCH4的新的高性能计算(HPC)资源，该资源将部署在北得克萨斯大学(UNT)高级科学计算和建模中心(CASCaM)。这种急需的HPC资源结合了不同的计算架构和大量的数据存储，所有这些都通过高速通信结构连接在一起。这一计算资源将为CASCaM研究人员提供继续研究广泛主题的手段，包括量子化学、材料设计、生物分子模拟、基于机器学习的化学发现和生物信息学等。CASCaM拥有一个强大的计算建模项目，由计算和实验研究人员组成，涉及在包括化学、物理、生物、材料科学和工程在内的跨学科环境中开发和应用计算工具。北卡罗来纳大学的CASCaM项目非常重视对早期职业科学家的研究和研究培训--博士、本科生和高中生。CASCAM的研究人员包括40%的妇女和20%的小规模民族。此外，北卡罗来纳大学化学分校拥有运行时间最长的NSF-REU暑期化学学者项目之一，许多参与者使用CASCaM计算资源。HPC的资源设计和能力将使当前和未来的CASCaM研究人员能够进行最先进的模拟，解决各种重要的科学问题。CRUNTCH4的混合架构由一个耦合到大型存储设备的54节点HPC系统和高速互联的中期备份存储设备组成。该系统包括43个通用Intel Xeon CPU节点(36核，196 GB内存/节点)、7个NVIDIA安培图形处理单元(GPU)节点(4个带NVLink的GPU/节点)、2个大内存CPU节点(48核，1.5 TB内存/节点)、两个管理节点、1个1 PB ExaScaler网络连接存储(NAS)和1个670 TB块存储阵列节点，所有这些节点都通过HDR100 InfiniBand光纤连接，从而产生超过484个TFLPS的理论性能峰值。这一资源的异质结构将使人们能够研究广泛的科学主题，包括高级量子化学、混合量子力学/分子力学、材料设计、生物分子模拟、生物信息学、基于机器学习的化学发现等。CASCAM的职业经历和研究主题的多样性创造了一个令人振奋的科学环境，因此设备在不同科学领域和职业阶段的影响将是巨大的。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

Development of Imidazolium-Based Parameters for AMOEBA-IL.

• DOI: 10.1021/acs.jpcb.3c00986
• 发表时间: 2023-06
• 期刊: The journal of physical chemistry. B
• 作者: José Enrique Vázquez-Cervantes;G. Cisneros

Computational Characterization of the Inhibition Mechanism of Xanthine Oxidoreductase by Topiroxostat.

• DOI: 10.1021/acscatal.3c01245
• 发表时间: 2023-04
• 期刊: ACS catalysis
• 影响因子: 12.9
• 作者: Yazdan Maghsoud;Chao Dong;G. Cisneros

Electronic Structure Effects Related to the Origin of the Remarkable Near-Infrared Absorption of Blastochloris viridis' Light Harvesting 1-Reaction Center Complex.

• DOI: 10.1021/acs.jctc.2c00497
• 发表时间: 2022-07-12
• 期刊: JOURNAL OF CHEMICAL THEORY AND COMPUTATION
• 影响因子: 5.5
• 作者: Mondragon-Solorzano, Gustavo;Sandoval-Lira, Jacinto;Nochebuena, Jorge;Cisneros, G. Andres;Barroso-Flores, Joaquin
• 通讯作者: Barroso-Flores, Joaquin