Purchase of a Computer Cluster for Theoretical, Computational, and Cyber-enabled Chemistry

购买用于理论、计算和网络化学的计算机集群

• 批准号: 0541587
• 负责人: Emile Schweikert
• 金额: $ 29.22万
• 依托单位: Texas A&M University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-02-01 至 2009-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0541587&HistoricalAwards=false
• 关键词: Purchase; Computer; Cluster; Theoretical; Computational

With support from the Chemistry Research Instrumentation and Facilities: Departmental Multiuser Instrument Acquisition (CRIF-MU) Program, the Department of Chemistry at Texas A&M University will acquire 64-chip (dual-core) computer cluster (Linux/Beowulf). For the six major users, this system will be essential instrumentation for their theoretical, and computational programs. Thirty-one other tenured/tenure-track Chemistry faculty members will also make use of this cluster in support of their experimental programs. Projects range from primarily theoretical methods development through large computational projects to high level computations in support of experimental programs. Gao, a new assistant professor, will be carrying out very large molecular dynamic simulations in order to understand the chemomechanical coupling in molecular motors. Hall will use large DFT and ab initio calculations to study the reaction mechanisms of important transitions-metal systems, especially activation of small molecules by metal complexes and metalloenzymes. Lucchese will perform high accuracy ab initio determinations of the potential energy surfaces then morph those to molecular mechanical potentials for simulations on large molecular clusters. The Singleton would carry out density functional theory dynamics calculations on systems with up to 20 heavy atoms, with unlimited simultaneous replication of the dynamics runs. Yeager will be involved in major code developments to improve the accuracy of computing electron impact cross-sections, widths, and resonances.A cluster of fast, modern computer workstations is vital to serving the computing needs of active research 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. The broader impact of the project arises from its educational value to the postdoctoral associates, graduate students and undergraduates who will make use of the cluster in both research and coursework, from the code developed that will be made available to the scientific community, and from the cyberinfrastructure which involves remote access by a wide community of users including faculty and undergraduate students at four-year colleges.

在化学研究仪器和设施：系级多用户仪器获取计划的支持下，德克萨斯农工大学化学系将获得芯片(双核)计算机集群(LINUX/BEOWULF)。对于六个主要用户来说，这个系统将是他们的理论和计算程序的必要工具。另外31名终身教职/终身教职化学教员也将利用这个群组来支持他们的实验计划。项目的范围从主要的理论方法开发到大型计算项目，再到支持实验计划的高级计算。高，一位新的助理教授，将进行非常大的分子动力学模拟，以了解分子马达中的化学机械耦合。霍尔将使用大型DFT和从头计算来研究重要转变的反应机制-金属体系，特别是金属络合物和金属酶对小分子的激活。Lucchese将对势能面进行高精度从头计算，然后将其变形为分子机械势，用于在大分子团簇上进行模拟。Singleton将对含有多达20个重原子的系统进行密度泛函理论动力学计算，并无限制地同时复制动力学运行。耶格尔将参与主要的代码开发，以提高计算电子碰撞截面、宽度和共振的准确性。一个快速、现代的计算机工作站集群对于满足活跃研究部门的计算需求至关重要。这种“计算机网络”还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，并支持对最先进的并行处理应用程序的研究。该项目更广泛的影响来自于它对博士后助理、研究生和本科生的教育价值，他们将在研究和课程工作中利用该集群，从将提供给科学界的开发的代码，以及涉及包括四年制学院的教职员工和本科生在内的广泛用户社区远程访问的网络基础设施。