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MRI: Acquisition of High Performance Computing Facilities for Research, Instruction and Outreach

MRI：采购高性能计算设施用于研究、教学和推广

基本信息

批准号：
1920129
负责人：
Henry Castejon
金额：
$ 48.66万
依托单位：
Wilkes University
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2019
资助国家：
美国
起止时间：
2019-10-01 至 2022-09-30
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1920129&HistoricalAwards=false
关键词：
MRI Acquisition Performance Computing Facilities

项目摘要

This project aims to build and deploy a high-performance computing cluster to facilitate inter-disciplinary and collaborative research at Wilkes University. The cluster will support a broad range of computationally demanding research efforts including development of algorithms for computational chemistry and materials science, modeling protein folding and misfolding, predicting catastrophic geological events, large-scale analysis of bacterial genomes, and analysis of microwave tomography data for medical imaging, among others. Each of these projects will yield positive societal impacts including environmental hazard prevention, understanding and preservation of ecosystems, design of new nanomaterials, and detecting and treating diseases. These projects share the common theme of pattern recognition within large, complex, and noisy datasets and simulations. Thus, this instrument will enable a collaborative and multi-disciplinary approach for the execution of these projects while enhancing pedagogical activities within the college. The instrument will be administered so as to provide hands-on training for undergraduate students in modern computational techniques across multiple disciplines. The instrument will be the key piece of a new facility that will ultimately support the scholarship activities of a diverse group of investigators working mainly with first-generation college students as well as outreach activities aimed to inspire and encourage underrepresented groups and girls into scientific careers.The hybrid architecture of the instrument will simultaneously support data- and memory-intensive projects as well as real-time modeling and visualization. The primary computational engine, consisting of 8-nodes each possessing 24 computing cores (spanned across 2 processors), 4 commercial grade graphics cards, and 96 GB of RAM, will double as a visualization engine with the aid of virtualization software. This will allow the instrument to perform a variety of computational tasks such as molecular dynamics simulations, medium scale finite element analyses, training of smaller neural networks, performing medium-scale bioinformatics analyses, and MCMC analyses/ Bayesian modelling while enabling collaborative work among faculty and students as well as outreach activities through virtualization and visualization. Additionally, the cluster will include 4 ultra-high-performance nodes each containing 40 CPU cores, 1.5 TB of RAM, and 2 state-of-the-art GPUs. These nodes will facilitate extraordinarily demanding calculations such as the training of very large neural networks, simulating molecular systems with hundreds of thousands of atoms, and simultaneous alignment of multiple genomes. By using a combination of a standard batch queuing system as well as more modern container-based resource allocation schemes, this instrument will serve its ultimate goals of enabling computationally intensive, multi-disciplinary collaborative research at Wilkes University and providing hands-on experience and training for undergraduate students in key skills required for our nation's growing scientific work force.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.

该项目旨在构建和部署一个高性能计算集群，以促进威尔克斯大学的跨学科和合作研究。该集群将支持广泛的计算要求高的研究工作，包括计算化学和材料科学算法的开发，蛋白质折叠和错误折叠建模，预测灾难性地质事件，细菌基因组的大规模分析，以及医学成像的微波断层扫描数据分析等。这些项目中的每一个都将产生积极的社会影响，包括环境危害预防、生态系统的理解和保护、新纳米材料的设计以及疾病的检测和治疗。这些项目都有一个共同的主题，即在大型、复杂和嘈杂的数据集和模拟中进行模式识别。因此，这一工具将使合作和多学科的方法来执行这些项目，同时加强学院内的教学活动。该仪器将管理，以便提供跨多个学科的现代计算技术的本科生动手培训。该仪器将成为一个新设施的关键部分，该设施将最终支持主要与第一代大学生合作的多元化研究人员群体的奖学金活动，以及旨在激励和鼓励代表性不足的群体和女孩进入科学事业的外联活动。该仪器的混合架构将同时支持数据和内存密集型项目以及真实的-时间建模和可视化。主计算引擎由8个节点组成，每个节点拥有24个计算核心（跨越2个处理器），4个商用级显卡和96 GB RAM，在虚拟化软件的帮助下将兼作可视化引擎。这将使该仪器能够执行各种计算任务，如分子动力学模拟，中等规模的有限元分析，较小的神经网络的训练，进行中等规模的生物信息学分析，MCMC分析/贝叶斯建模，同时使教师和学生之间的协作工作以及通过虚拟化和可视化的推广活动。此外，该集群将包括4个超高性能节点，每个节点包含40个CPU核心，1.5 TB RAM和2个最先进的GPU。这些节点将促进非常苛刻的计算，例如训练非常大的神经网络，模拟具有数十万个原子的分子系统，以及同时对齐多个基因组。通过结合使用标准批处理排队系统和更现代的基于容器的资源分配方案，该工具将实现其最终目标，即实现计算密集型，威尔克斯大学的多学科合作研究，并提供手-该奖项旨在为本科生提供经验和培训，以满足我国日益增长的科学工作者的关键技能。该奖项反映了NSF的法定使命，通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。