Purchase of a Computer Network for Computational Chemistry

哥伦比亚大学化学系 正在申请资金升级他们的部门 计算设施。目前的部门机器是 凸C210和Vax 集群，这两个都是现在 在计算能力方面落后得无可救药。的 这里提出的系统将使CPU能力增加更多 比 命令 数量级， 从而便于 理论和实验 计算研究 化学.该建议是基于一个工作站农场， 托马斯J.沃森研究实验室的操作， IBM公司，提供了一个稳定的计算环境， 过去1.5年农场最重要的特点是， 它可以同时满足部门计算需求， 作为新理论代码的开发环境 和算法，提供最先进的图形， 可视化设施和支持研究的状态 整个并行处理的艺术应用 部门 这项新的工作将得到支持 计算设施包括： 1)量子力学的分子动力学和蒙特卡罗算法 经典系统; 2)量子化学、量子动力学的新算法 和分子光谱学; 3)高性能并行自由能微扰和 构象搜索; 4)超快分子力学 %%% 一 工作站群 快， 现代计算机 工作站是一种新的方式，以满足计算的需要， 化学系。这样一个“计算机农场”还充当着 新理论代码的开发环境， 算法， 提供 state-of-the-art 图形 和 可视化 设施 和 支持 研究 在 最先进的并行处理应用。

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 The present departmental machines are a Convex C210 and a Vax Cluster, both of which are now hopelessly outdated with regard to computational power.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.