Computational Chemical Engineering on a Dedicated Beowulf Cluster

专用 Beowulf 集群上的计算化学工程

• 批准号: 0094407
• 负责人: David Sholl
• 金额: $ 4.83万
• 依托单位: Carnegie-Mellon University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-02-15 至 2002-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0094407&HistoricalAwards=false
• 关键词: Computational; Chemical; Engineering; Dedicated; Beowulf

ABSTRACTPI: David S. Sholl, Lorenz T. Biegler and Steinar Hauan Institution: Carnegie Mellon UniversityProposal Number: 0094407This is an equipment grant to provide funds to purchase a 32 node Beowulf cluster to support research in advanced computing to be used by three research groups at Carnegie Mellon University. Beowulf clusters represent an advantageous architecture for advanced computing: they are inexpensive to construct, flexible to configure, and provide a powerful computing environment for a broad variety of scientific computing tasks. The three research groups that will share the cluster will be conducting research on molecular dynamics and computational chemistry, modeling and visualization to support process synthesis and large-scale discrete and continuous process optimization. The cluster will thus serve computations that require high peak performance on time scales of minutes and hours, along with sustained computational performance on time scales of days. These complementary profiles mean that by sharing the cluster, its capabilities will be used more fully than they would be by any group individually. The cluster can also easily be operated in a way that distributes resources between different usage modes without significant computational overhead. The cluster will initially increase the PIs' computational capabilities by about a factor of three and will be expandable over succeeding years and will increase their computing power by over an order of magnitude within the next five years, without rendering existing nodes obsolete.Specifically, the research of the three groups consists of the development of new algorithms for: Calculation in computational chemistry, particularly in molecular dynamics and Monte Carlo simulations to determine macroscopic material properties from details of atomic-scale structure;Accurate process modeling for process design and synthesis that includes phase equilibrium, representation and evaluation of process alternatives and visualization of design insights; andOptimization of large-scale steady state and dynamic processes that involve both discrete and continuous decisions along with advanced decomposition strategies.

摘要：David S. Sholl、Lorenz T. Biegler 和 Steinar Hauan 机构：卡内基梅隆大学提案编号：0094407 这是一项设备拨款，旨在提供资金购买 32 节点 Beowulf 集群，以支持卡内基梅隆大学三个研究小组使用的高级计算研究。 Beowulf 集群代表了先进计算的有利架构：它们构建成本低廉、配置灵活，并为各种科学计算任务提供强大的计算环境。 将共享该集群的三个研究小组将开展分子动力学和计算化学、建模和可视化方面的研究，以支持过程合成以及大规模离散和连续过程优化。 因此，集群将服务于在分钟和小时的时间尺度上需要高峰值性能的计算，以及在天的时间尺度上的持续计算性能。 这些互补的配置文件意味着通过共享集群，其功能将比任何组单独使用更充分。 集群还可以轻松地以在不同使用模式之间分配资源的方式进行操作，而无需显着的计算开销。 该集群最初将使 PI 的计算能力提高约三倍，并在接下来的几年中进行扩展，并将在未来五年内将其计算能力提高一个数量级以上，而不会使现有节点过时。具体来说，三个小组的研究包括开发新算法：计算化学计算，特别是分子动力学计算和蒙特卡罗模拟以确定宏观材料 来自原子级结构细节的属性；用于工艺设计和合成的精确工艺建模，包括相平衡、工艺替代方案的表示和评估以及设计见解的可视化；大规模稳态和动态过程的优化，涉及离散和连续决策以及高级分解策略。