MRI: Acquisition of a GPU Cluster for Computational Science in Mississippi

MRI：在密西西比州购买用于计算科学的 GPU 集群

• 批准号: 1338056
• 负责人: Gregory Tschumper
• 金额: $ 30万
• 依托单位: University of Mississippi
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-09-15 至 2017-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1338056&HistoricalAwards=false
• 关键词: MRI; Acquisition; GPU; Cluster; Computational

With this award from the Chemistry Major Research Instrumentation Program, Professor Gregory Tschumper from the University of Mississippi and colleagues Brian Hopkins and Robert Doerksen will acquire a GPU-based high performance computing (HPC) cluster for use in computational science. The cluster would be operated by the Mississippi Center for Supercomputing Research (MCSR) on the University of Mississippi campus. The proposal is aimed at enhancing research and education at all levels, especially in areas such as (a) molecular properties of non-covalent clusters; (b) computational studies of biomolecules; (c) interactions of nanoparticles with biological systems and small molecules; (d) morphology-structure-property correlations in organic electronic materials and (e) molecular modeling and dynamics of carboxylesterases and their substrates.Computer systems and clusters of computers are used by chemists and biochemists to investigate reactions and the properties of chemicals and materials using theoretical models and programs. The computer calculations are used, often along with experimental data, to model and better understand many types of complex chemical and biological phenomena. They are also used to predict results and guide experiments. This resource will be used in research and in course work by undergraduate students and faculty at eight institutions training them in computational chemistry methodology with a modern computer system.

凭借化学专业研究仪器计划的这一奖项，来自密西西比大学的Gregory Tschumper教授及其同事Brian霍普金斯和Robert Doerksen将获得一个基于GPU的高性能计算（HPC）集群，用于计算科学。该集群将由位于密西西比大学校园的密西西比超级计算研究中心（MCSR）运营。该提案旨在加强各级的研究和教育，特别是在以下领域：（a）非共价簇的分子特性;（B）生物分子的计算研究;（c）纳米颗粒与生物系统和小分子的相互作用;（d）有机电子材料中的形态-结构-性质相关性和（e）羧酸酯酶及其底物的分子模拟和动力学。化学家和生物化学家使用计算机系统和计算机集群，通过理论模型和程序研究化学品和材料的反应和性质。计算机计算通常沿着实验数据，用于模拟和更好地理解许多类型的复杂化学和生物现象。它们还用于预测结果和指导实验。这一资源将用于研究和课程工作的本科生和教师在八个机构培训他们在计算化学方法与现代计算机系统。

项目成果

Anchoring the hydrogen sulfide dimer potential energy surface to juxtapose (H 2 S) 2 with (H 2 O) 2

锚定硫化氢二聚体势能面，将 (H 2 S) 2 与 (H 2 O) 2 并列

• DOI: 10.1063/5.0008929
• 发表时间: 2020
• 期刊: The Journal of Chemical Physics
• 作者: Perkins, Morgan A.;Barlow, Kayleigh R.;Dreux, Katelyn M.;Tschumper, Gregory S.
• 通讯作者: Tschumper, Gregory S.