Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid

Calleja M; Bruin R; Tucker MG; Dove MT; Tyer R; Blanshard L; van Dam KK; Allan RJ; Chapmans C; Emmerich W

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Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid

机译：用于分子模拟的协作网格基础架构：eMinerals minigrid作为集成计算和数据网格的原型

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This paper describes a prototype grid infrastructure, called the "eMinerals minigrid", for molecular simulation scientists. which is based on an integration of shared compute and data resources. We describe the key components, namely the use of Condor pools, Linux/Unix clusters with PBS and IBM's LoadLeveller job handling tools, the use of Globus for security handling, the use of Condor-G tools for wrapping globus job submit commands, Condor's DAGman tool for handling workflow, the Storage Resource Broker for handling data, and the CCLRC dataportal and associated tools for both archiving data with metadata and making data available to other workers.

机译：本文为分子模拟科学家介绍了原型网格基础结构，称为“ eMinerals minigrid”。它基于共享计算和数据资源的集成。我们描述了关键组件，即使用Condor池，使用PBS的Linux / Unix集群和IBM的LoadLeveller作业处理工具，使用Globus进行安全处理，使用Condor-G工具包装globus作业提交命令，Condor的DAGman用于处理工作流的工具，用于处理数据的Storage Resource Broker以及CCLRC数据门户和相关工具，用于将数据与元数据归档并将数据提供给其他工作人员。

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来源
《Molecular simulation》 |2005年第5期|共11页
作者
Calleja M; Bruin R; Tucker MG; Dove MT; Tyer R; Blanshard L; van Dam KK; Allan RJ; Chapmans C; Emmerich W;
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原文格式 PDF
正文语种 eng
中图分类分子生物学;
关键词
grid computing; e-science; virtual organization; storage resource broker; eMinerals; condor; CHEMICAL MARKUP; ENERGIES; WEB; XML; CML;

机译：网格计算;电子科学;虚拟组织;存储资源代理;eMinerals;供应商;化学标记;能源;WEB;XML;CML;

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专利

1. Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid [J] . Calleja M, Bruin R, Tucker MG, Molecular simulation . 2005,第5期

机译：用于分子模拟的协作网格基础架构：eMinerals minigrid作为集成计算和数据网格的原型
2. Grid computing and molecular simulations: the vision of the eMinerals project [J] . Dove MT, de Leeuw NH Molecular simulation . 2005,第5期

机译：网格计算和分子模拟：eMinerals项目的愿景
3. An e-Science data infrastructure for simulations within Grid computing environment: methods, approaches and practice [J] . Xiaoyu Yang, Martin T. Dove, Richard P. Bruin, Concurrency and Computation . 2013,第3期

机译：在网格计算环境中进行仿真的电子科学数据基础架构：方法，方法和实践
4. Computational grids for mid-sized collaborative projects: the eMinerals experience [C] . M. T. Dove, T. O. H. White, A. M. Walker, IEEE International Conference on e-Science and Grid Computing . 2008

机译：用于中型协作项目的计算网格：eminerals经验
5. A globally distributed grid monitoring system to facilitate high-performance computing at DO/SAM-grid (design, development, implementation and deployment of a prototype). [D] . Rana, Abhishek Singh. 2002

机译：全球分布的网格监视系统，可促进DO / SAM网格的高性能计算（原型的设计，开发，实施和部署）。
6. Access Grid Technology: Lessons Learned Integrating TCP/IP Collaborative Conferencing High Performance Computing and 3-D Simulations at the Schools of Medicine in Hawaii and New Mexico [O] . Holly Shipp Buchanan, Steven Mitchell, Joshua Jacobs, 2001

机译：接入网格技术：在夏威夷和新墨西哥州的医学院中集成TCP / IP协作会议高性能计算和3-D模拟的经验教训
7. 1Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid [O] . Mark Calleja, Richard Bruin, Matthew G Tucker, 2014

机译：1用于分子模拟的协同网格基础设施：eminerals微型网格作为原型集成计算和数据网格

Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid

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