MRI Acquisition: Multi-Environment Research Computer for Exploration and Discovery (MERCED) Cluster

MRI 采集：用于探索和发现的多环境研究计算机 (MERCED) 集群

• 批准号: 1429783
• 负责人: Hrant Hratchian
• 金额: $ 51.58万
• 依托单位: University of California - Merced
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-08-01 至 2017-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1429783&HistoricalAwards=false
• 关键词: MRI; Acquisition; Multi; Environment; Research

Scientific computing plays a central role in knowledge discovery and scientific advancement. Over 13% of tenured/tenure-track faculty at the University of California Merced (UCM) specialize in areas focused on computational science. This expertise at UCM cuts through the university's three schools and includes faculty-led labs in the natural sciences, engineering, and social sciences.This proposal seeks support for the acquisition of a shared high-performance computing (HPC) cluster named the Multi-Environment Research Computer for Exploration and Discovery (MERCED). The cluster includes heterogeneous nodes, including nodes with large memory, nodes with large storage space, and GPU nodes. The three specific research areas benefit from this cluster, including modeling and simulation of complex systems, data enabled science, and numerical optimization. In the simulation of complex systems the cluster would advance research in high-performance molecular dynamics, computations of atomistic interactions for friction modeling, first principles simulations of chemical reactions and chemical biology, and fluid dynamics. In data enabled study, the cluster would impact the research in computational system biology, such as handling high-throughput genomics data, cognitive sciences, such as the evolution of language in human populations, history and world culture, such as integration of many datasets representing multiple spatial, temporal and thematic scales and permitting analysis and spatial visualization of this historical data in human affairs, and using GPU computing for speeding up the performance of database systems. In numerical optimization, the cluster would enhance the research in optimizing electric grid, GPU computing for 3D data processing, and signal reconstruction algorithms. The cluster enhances the educational and outreach activities at UCM as well as in the nearby universities.

科学计算在知识发现和科学进步中发挥着核心作用。加州大学默塞德分校(UCM)超过13%的终身教职/终身教职教师专注于计算科学领域。UCM的这一专业知识贯穿了该大学的三个学院，包括由教师领导的自然科学、工程和社会科学实验室。该提案寻求支持收购名为探索和发现多环境研究计算机(Merced)的共享高性能计算(HPC)集群。集群包括异构型节点，包括大内存节点、大存储空间节点和GPU节点。三个具体的研究领域受益于这一集群，包括复杂系统的建模和仿真、数据使能科学和数值优化。在复杂系统的模拟中，该集群将促进高性能分子动力学、摩擦建模的原子相互作用计算、化学反应和化学生物学的第一性原理模拟以及流体动力学的研究。在数据使能研究中，集群将影响计算系统生物学的研究，如处理高通量基因组数据，认知科学，如人类种群中语言的进化，历史和世界文化，如整合代表多个空间、时间和主题尺度的许多数据集，并允许在人类事务中分析和空间可视化这些历史数据，以及使用GPU计算来加速数据库系统的性能。在数值优化方面，该集群将加强对电网优化、用于3D数据处理的GPU计算和信号重构算法的研究。该专题组加强了澳门大学和附近大学的教育和外联活动。

项目成果

Using projection operators with maximum overlap methods to simplify challenging self‐consistent field optimization

使用具有最大重叠方法的投影算子来简化具有挑战性的自洽场优化

• DOI: 10.1002/jcc.26797
• 发表时间: 2021
• 期刊: Journal of Computational Chemistry
• 影响因子: 3
• 作者: Corzo, Hector H.;Abou Taka, Ali;Pribram‐Jones, Aurora;Hratchian, Hrant P.
• 通讯作者: Hratchian, Hrant P.

A density functional theory investigation of the reaction of water with Ce2O−

水与 Ce2O 反应的密度泛函理论研究

• DOI: 10.1016/j.comptc.2022.113603
• 发表时间: 2022
• 期刊: Computational and Theoretical Chemistry
• 影响因子: 2.8
• 作者: Harb, Hassan;Hratchian, Hrant P.
• 通讯作者: Hratchian, Hrant P.

Enhanced Reactivity for Aromatic Bromination via Halogen Bonding with Lactic Acid Derivatives

• DOI: 10.1021/acs.joc.2c00611
• 发表时间: 2022-06-16
• 期刊: JOURNAL OF ORGANIC CHEMISTRY
• 影响因子: 3.6
• 作者: Baker, Sarah I.;Yaghoubi, Mahshid;Baxter, Ryan D.
• 通讯作者: Baxter, Ryan D.

Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics-Based Vibronic Spectra: The Case of Methylene Blue

线性响应理论、投影初始最大重叠法和基于分子动力学的振动光谱的比较：以亚甲基蓝为例

• DOI: 10.1021/acs.jctc.1c01127
• 发表时间: 2022
• 期刊: Journal of Chemical Theory and Computation
• 影响因子: 5.5
• 作者: Abou Taka, Ali;Lu, Shao-Yu;Gowland, Duncan;Zuehlsdorff, Tim J.;Corzo, Hector H.;Pribram-Jones, Aurora;Shi, Liang;Hratchian, Hrant P.;Isborn, Christine M.
• 通讯作者: Isborn, Christine M.

New Photoelectron–Valence Electron Interactions Evident in the Photoelectron Spectrum of Gd 2 O –

Gd 2 O 光电子能谱中明显的新光电子 — 价电子相互作用 —

• DOI: 10.1021/acs.jpca.1c07818
• 发表时间: 2021
• 期刊: The Journal of Physical Chemistry A
• 作者: Mason, Jarrett L.;Harb, Hassan;Abou Taka, Ali;Huizenga, Caleb D.;Corzo, Hector H.;Hratchian, Hrant P.;Jarrold, Caroline Chick
• 通讯作者: Jarrold, Caroline Chick