MRI: Proteus++: Enabling Data-Intensive Computing at Drexel University

这项奖励将获得、安装和维护Proteus++，它由图形处理单元(GPU)节点和高内存节点组成。该项目为德雷克塞尔大学带来了数据密集型计算(需要大内存和高吞吐量的计算)硬件。计算将加强在精确医学(基因组学、脑成像和模拟分子)、推进制造、环境建模和许多其他应用方面需要大数据集的研究。计算还将通过课堂和合作工作经验帮助培训学生进行数据密集型计算，并通过让学生参与计算研究以及整个地区的本科生机构(包括历史上的黑人学院和大学和女子学院)来利用资源和加强计算教育，扩大对计算的参与。所产生的研究和培训不仅将推动基础研究，还将推动创新，使费城地区的科技、医疗和生物产业受益。Proteus++将通过提供提供新的科学功能和更快计算的混合架构，实现数据密集型(需要大内存和高吞吐量)的计算发现，并影响200多名用户。这个项目的智力价值来自于大量的研究课题，这些课题将通过Proteus++提供的纯粹的计算能力和大数据处理而大大增强。由于混合和大内存计算，高通量基因组学最终可以进入从大量和多样化的查询中同时搜索数万个微生物基因组的领域，尤其是涉及在各种环境中发现目前未知的微生物。在Proteus++的混合架构下，增强采样分子模拟和混合分子动力学/对接方法将显著提高速度，使人们能够精确查看罕见的生物分子事件过程，并研究前所未有的大量复杂蛋白质靶标。此外，材料行为和杂质的预测和模拟得益于协处理器体系结构改进了纺织、医药和能源的材料设计。最后，通过GPU加速的蒙特卡罗模拟，了解大脑活动现在是触手可及的，这将改进利用大脑中光组织相互作用的技术。除了对Drexel的直接影响外，URCF能力的增强还促成了费城高性能计算联盟(PHPCC)的创建，该联盟是Drexel和许多本地/地区性本科院校之间的合作伙伴关系，目的是向包括Drexel、教师、博士后和学生在内的更多联盟成员展示计算发现技术的力量和可能性。以讲习班和课程形式进行的能力建设培训将帮助新的和现有的PHPCC用户不仅了解当地的大学研究计算设施资源，而且了解美国其他机构提供的先进计算资源。此外，多达200万个核心时数将供非德雷克塞尔PHPCC的教职员工和学生使用。这一奖励反映了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。

This grant will acquire, install, and maintain Proteus++, which is composed of Graphical Processing Unit (GPU) nodes and a high memory node. This project brings data-intensive computing (computing requiring large memory and high-throughput) hardware to Drexel University. The computing will strengthen research requiring large datasets in precision medicine (genomics, mapping the brain, and simulating molecules), advancing manufacturing, environmental modeling, and many other applications. The computing will also help train students in data-intensive computing through classes and co-operative work experiences and broaden participation in computing by engaging students in computing research as well as undergraduate institutions (including Historically Black Colleges and Universities and women's colleges) throughout the region to use the resources and enhance computing education. The research and training that results will not only advance fundamental research but enable innovation that will benefit the tech, health, and biology-enabled industries in the Philadelphia region.Proteus++ will enable computational discovery that is data-intensive (needing large memory and high-throughput) and impact over 200 users by offering hybrid architectures that provide new scientific capabilities and enable faster computations. The intellectual merit of this project derives from a large collection of research topics that will be greatly enhanced by the sheer computational power and large-data processing that Proteus++ provides. Thanks to hybrid and large-memory computing, high-throughput genomics can finally enter the regime of searching simultaneously tens of thousands of microbial genomes from a large volume and diversity of queries, not least which involves discovery of currently unknown microorganisms in a variety of environments. Enhanced-sampling molecular simulations and hybrid molecular-dynamics/docking methods will significantly increase in speed under the hybrid architecture of Proteus++, enabling precise views of rare biomolecular event processes and investigation of an unprecedentedly large number of complex protein targets. Also, the prediction and simulation of material behavior and impurity benefits from co-processor architectures improving materials design for textiles, medicine, and energy. Finally, understanding brain activity is now within reach through GPU-accelerated Monte Carlo simulations, which will improve technologies that exploit light tissue interaction in the brain. Besides its direct impact on Drexel, the enhancement of URCF capabilities enables the creation of the Philadelphia High Performance Computing Consortium (PHPCC), a partnership among Drexel and a number of local/regional undergraduate-only institutions, for the purposes of exposing larger numbers of Consortium members, including Drexel, faculty, postdocs and students to the power and possibilities of computational discovery techniques. Capacity-building training in the form of workshops and courses will help new and existing PHPCC users learn not only about local University Research Computing Facility resources but also about advanced computational resources available at other institutions within the US. Furthermore, up to 2 million core-hours will be made available for use by non-Drexel PHPCC faculty and students.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.