Acquisition of Computer Equipment for an Advanced Computational Facility

为先进计算设施购置计算机设备

• 批准号: 9974789
• 负责人: Jeffry Madura
• 金额: $ 9.5万
• 依托单位: Duquesne University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-09-01 至 2001-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9974789&HistoricalAwards=false
• 关键词: Acquisition; Computer; Equipment; Advanced; Computational

With this award from the Chemistry Research Instrumentation and Facilities (CRIF) Program, the Department of Chemistry at Duquesne University will purchase hardware and software to implement a Beowulf computer cluster. This equipment will enhance research in a variety of areas including a) development of simulation code; studies of b) substrates at solid/liquid interfaces; c) interactions between substrates & receptors; and d) metal-dielectric interfaces. The investigators will also investigate instantaneous normal mode theory of vibrational spectroscopy; Brownian dynamics simulations of proteins at interfaces; and carry out simulations of densification processes.A workstation network of fast, modern computer workstations is a new way to satisfy the computing needs of chemistry departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing.

有了化学研究仪器和设施（CRIF）计划的这一奖项，迪克讷大学化学系将购买硬件和软件来实现Beowulf计算机集群。这一设备将加强各种领域的研究，包括a）开发模拟代码;研究B）固体/液体界面处的基片; c）基片受体之间的相互作用; d）金属-电介质界面。研究人员还将研究振动光谱的瞬时简正模理论;界面处蛋白质的布朗动力学模拟;并进行致密化过程的模拟。快速，现代化的计算机工作站网络是满足化学部门计算需求的新方法。这样的“计算机网络”也可以作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施，并支持并行处理的最先进应用的研究。