Purchase of a Computer Network for Computational Chemistry

购买计算化学计算机网络

• 批准号: 9221650
• 负责人: Bruce Berne
• 金额: $ 26.61万
• 依托单位: Columbia University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1993
• 资助国家: 美国
• 起止时间: 1993-01-15 至 1994-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9221650&HistoricalAwards=false
• 关键词: Purchase; Computer; Network; Computational; Chemistry

The Department of Chemistry at Columbia University is requesting funds for the upgrade of their departmental computing facilities. The present departmental machines are a Convex C210 and a Vax Cluster, both of which are now hopelessly outdated with regard to computational power. The system proposed here will increase CPU capabilities by more than an order of magnitude, thus facilitating both theoretical and experimental research in computational chemistry. The proposal is based on a workstation farm in operation at the Thomas J. Watson Research Laboratories of IBM that has provided a stable computing environment for the past 1.5 years. The most important feature of a farm is that it can simultaneously satisfy departmental computing needs, serve as a development environment for new theoretical codes and algorithms, provide state of the art graphics and visualization facilities and support research in state of the art applications of parallel processing for the entire department. Work which will be supported with this new computing facility includes: 1) Molecular dynamics and Monte Carlo algorithms for quantum and classical systems; 2) New algorithms for quantum chemistry, quantum dynamics and molecular spectroscopy; 3) High performance parallel free energy perturbation and conformational searching; 4) Ultrafast molecular mechanics. %%% A workstation farm of fast, modern computer workstations is a new way to satisfy the computing needs of chemistry departments. Such a "computer farm" 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.

哥伦比亚大学化学系正在申请资金以升级他们系内的计算机设备。目前的部门机器是凸C210和Vax集群，这两种机器在计算能力方面都已经过时了。本文提出的系统将使CPU能力提高一个数量级以上，从而促进计算化学的理论和实验研究。该提案基于IBM的Thomas J. Watson研究实验室运行的工作站群，该工作站群在过去一年半的时间里提供了稳定的计算环境。一个农场最重要的特点是它可以同时满足部门的计算需求，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，并支持整个部门并行处理的最先进应用的研究。这个新的计算设施将支持的工作包括：1)量子和经典系统的分子动力学和蒙特卡罗算法；2)量子化学、量子动力学和分子光谱的新算法；3)高性能平行自由能微扰和构象搜索；4)超快分子力学。快速、现代化的计算机工作站群是满足化学部门计算需求的新途径。这样的“计算机农场”还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，并支持最先进的并行处理应用程序的研究。