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

该项目将允许购买、安装和运行一种新的高性能计算（HPC）资源，称为CRUNTCH 4，将部署在北德克萨斯大学（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。该计算资源将为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程序，由计算和实验研究人员组成，涉及在包括化学，物理学，生物学，材料科学和工程的跨学科环境中开发和应用计算工具。UNT的CASCaM计划非常重视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%的少数民族。此外，UNT化学拥有运行时间最长的NSF-REU化学暑期学者计划之一，许多参与者使用CASCaM计算资源。 HPC资源设计和功能将使当前和未来的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。CRUNTCH 4的混合体系结构由一个54节点HPC系统组成，该系统通过高速互连连接到大型存储设备和中期备份存储设备。该系统包括43个通用英特尔至强CPU节点（36核，196 GB显卡/节点），7个Nvidia Ampere图形处理单元（GPU）节点（4个GPU/节点，带NVLink），2个大内存CPU节点（48核，1.5 TB磁盘/节点）、两个管理节点、一个1 PB ExaScaler网络连接存储（NAS）和一个670 TB数据块存储阵列节点，全部通过HDR 100 InfiniBand交换矩阵连接，从而实现超过484 TFLOPS的峰值理论性能。该资源的异构架构将使广泛的科学主题的调查，包括高层次的量子化学，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，仅举几例。CASCaM的职业经验和研究课题的多样性造就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价值和更广泛的影响审查标准进行评估，被认为值得支持。

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.