PORTING AND TESTING THE DESMOND MOLECULAR DYNAMICS CODE

移植和测试 DEMOND 分子动力学代码

• 批准号: 8364288
• 负责人: JOEL R. STILES
• 金额: $ 0.11万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-15 至 2013-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8364288
• 关键词: Address; Biomedical Research; Code; Development; Funding; Grant; High Performance Computing; National Center for Research Resources; Performance; Principal Investigator; Research; Research Infrastructure; Resources; Source; Testing; United States National Institutes of Health; cost; improved; molecular dynamics

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. With our current Startup allocation we have completed the initial port of Desmond 2.2 to the Cray XT3 and Altix 4700 (Bigben and Pople) and made these available to users at the PSC. We now request a renewal of this Startup allocation to continue our efforts to develop Desmond on these platforms. The initial implementation of Desmond on the XT3 uses native MPI. We would now like to look at the possibility of creating an even more efficient implementation of Desmond on the low-level Portals network interface, as had been done with Infiniband networks. In addition, as users at PSC start using Desmond we anticipate that there will be some as yet undiscovered performance issues that will have to be addressed. Also, Desmond is under active development and will likely include improved or additional capabilities that we will want to provide to users of PSC resources.

该副本是利用资源的众多研究子项目之一 由NIH/NCRR资助的中心赠款提供。对该子弹的主要支持 而且，副投影的主要研究员可能是其他来源提供的 包括其他NIH来源。 列出的总费用可能 代表subproject使用的中心基础架构的估计量， NCRR赠款不直接向子弹或副本人员提供的直接资金。 通过当前的启动分配，我们已经完成了Desmond 2.2的初始端口到Cray XT3和Altix 4700（Bigben和Pople），并将这些端口用于PSC的用户。现在，我们要求续签此初创公司分配，以继续我们在这些平台上开发Desmond的努力。 Desmond在XT3上的初始实现使用本机MPI。现在，我们想研究像Infiniband Networks一样，在低级门户网络接口上创建更有效的Desmond实现。此外，随着PSC的用户开始使用Desmond，我们预计将有一些尚未发现的性能问题必须解决。此外，戴斯蒙德（Desmond）正在积极开发中，可能包括我们将要向PSC资源用户提供的改进或其他功能。