PRAC: Computational Chemistry at the Petascale

PRAC：千万亿级计算化学

• 批准号: 0941434
• 负责人: Monica Lamm
• 金额: $ 3.18万
• 依托单位: Iowa State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-10-01 至 2013-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0941434&HistoricalAwards=false
• 关键词: PRAC; Computational; Chemistry; Petascale

This award facilitates scientific research using the large, new, computational resource named Blue Waters being developed by IBM and scheduled to be deployed at the University of Illinois in 2011. It provides travel funds to support technical coordination between the principal investigators, the Blue Waters project team and the vendor technical team.The project involves the porting of two established chemistry code suites, GAMESS and NWChem, to Blue Waters and preparing them for simulations in the general areas of (i) the molecular dynamics of water, (ii) aerosols in the atmosphere, (iii) dendrimer-ligand binding. The award will enable the project team to test whether, for these three types of science problem, the numerical codes can scale to a sufficient fraction of Blue Waters that it becomes reasonable to pursue them on Blue Waters or whether it would be more cost-effective to address these scientific challenges on more general computing systems.The target problems involve the simulation of a cluster of 64 water molecules in order to study the structure and properties of liquid water; the simulation of aerosol clusters such as a nitric acid molecule and five or more water molecules, to determine the critical cluster size, chemical properties, condensation and evaporation rates, and compositions required to start droplet condensation; and a simulation of dendrimer-ligand binding. A better understanding of the detailed behavior of water at the molecular level and of the formation of atmospheric aerosol condensation nuclei will find application in a number of areas of science and engineering. GAMESS and NWChem are used by a number of research groups so porting them to Blue Waters may make it possible for other researchers to take advantage of this resource. The project team is led by a member of a demographic group that is under-represented in the chemical sciences.

This award facilitates scientific research using the large, new, computational resource named Blue Waters being developed by IBM and scheduled to be deployed at the University of Illinois in 2011. It provides travel funds to support technical coordination between the principal investigators, the Blue Waters project team and the vendor technical team.The project involves the porting of two established chemistry code suites, GAMESS and NWChem, to Blue Waters and preparing them for simulations in the general （i）水的分子动力学，（ii）大气中的气溶胶，（iii）树枝状聚合物 - 配体结合。 该奖项将使项目团队能够测试对于这三种类型的科学问题，数值代码是否可以扩展到足够的蓝色水域，以使其在蓝色水域上追求它们变得合理，还是在更一般的计算系统上解决这些科学挑战是否更具成本效益。诸如硝酸分子和五个或更多的水分子之类的气溶胶簇的模拟，以确定临界簇尺寸，化学性质，凝结和蒸发速率以及开始液滴冷凝所需的组成；以及树枝状聚合物 - 配体结合的模拟。 更好地理解水在分子水平上的详细行为和大气气溶胶凝结核的形成将在许多科学和工程领域中找到应用。 许多研究小组使用了游戏和NWCHEM，因此将它们移植到蓝色水域可能使其他研究人员可以利用此资源成为可能。 项目团队由一个人群组的成员领导，该组织在化学科学中的代表性不足。