MRI: Acquisition of a High Performance Computing System for Science and Engineering Research and Education at the University of Houston

这个主要研究仪器（MRI）项目提供了一个高性能计算（HPC）仪器的收购，以支持休斯顿大学（UH）系统以及休斯顿地区其他少数民族服务机构的研究。它使跨学科的研究工作：多尺度生物分子模拟;原子分子动力学模拟;替代能源的计算化学;气相，凝聚相和纳米结构材料的模拟;以及基于多核和图形处理单元（GPU）的系统的大型程序重组。该设施还开发早期宇宙学的模拟;随机网络的模拟;粒子物理学的量子色动力学晶格模拟;空间辐射分析和模拟;波函数的地震表征;进化模拟;基因组数据的计算分析;云计算和图像处理。 该工具大大增加了参与组织科学、技术、工程和数学学科研究人员可用的资源。校园内访问异构计算平台促进了计算科学家和编程专家之间的合作，以促进图形处理单元（GPU）在科学计算中的使用。开发培训材料和战略以支持代码开发并充分利用性能优势。新一代的开源、基于指令的GPU应用程序代码被创建，展示了可扩展性和可移植性。该项目极大地丰富了大学的研究基础设施，并增加了新的HPC技术和系统在休斯顿大学，西班牙裔服务机构和合作机构的使用。UH与两个历史上的黑人学院（HBCUs）合作，以扩大来自STEM学科代表性不足群体的学生的参与。这种影响在本科生研究中尤为明显。学生和研究人员接触到一个充满活力和多学科的研究环境，并接受有价值的，先进的培训HPC -技能，很容易在科学领域之间转移。根据该奖项开发的算法，计算机代码和数据集的各个方面都是公开的。

This Major Research Instrument (MRI) project provides for the acquisition of a high-performance computing (HPC) instrument to support research from the University of Houston (UH) system as well as other minority-serving institutions in the Houston region. It enables cross-disciplinary research efforts in: multiscale biomolecular simulations; atomistic molecular dynamics simulations; computational chemistry for alternative energy; simulations of gas-phase, condensed-phase and nanostructured materials; and large-program restructuring for multicore and graphics processing unit (GPU) based systems. This facility also develops simulations of early universe cosmology; simulations of stochastic networks; quantum chromodynamics lattice simulations for particle physics; space radiation analysis and simulations; seismic characterization of wave functions; evolutionary simulations; computational analysis of genomic data; and cloud computing and image processing. The instrument significantly increases resources available to researchers in science, technology, engineering, and mathematics (STEM) disciplines at the participating organizations. On-campus access to a heterogeneous computing platform fosters collaboration between computational scientists and programming experts to advance the use of graphics processing units (GPUs) for scientific computing. Training materials and strategies are developed to support code development and fully exploit the performance benefits. A new generation of open-source, directive-based GPU-enabled application codes are created that demonstrate scalability and portability. This project greatly enriches the university research infrastructure and increases the use of new HPC techniques and systems at the University of Houston, a Hispanic Serving Institution, and collaborating institutions. UH partners with two Historically Black Colleges (HBCUs) to broaden the participation of students from underrepresented groups in STEM disciplines. The impact is particularly pronounced for undergraduate research. Students and researchers are exposed to a vibrant and multi-disciplinary research environment and receive valuable, advanced training in HPC - skills that are readily transferrable between scientific domains. Aspects of algorithms, computer codes, and data sets developed under this award are made publicly available.