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

Autor:	Matthew G. Tucker, P. B. Wilson, R. P. Tyer, Wolfgang Emmerich, John P. Brodholt, L. Blanshard, R. J. Allan, Kerstin Kleese van Dam, Vassil Alexandrov, Martin T. Dove, R. P. Bruin, M. Calleja, A. Thandavan, C Chapman
Rok vydání:	2005
Předmět:	Unix Data grid Computer science Storage Resource Broker General Chemical Engineering General Chemistry Condensed Matter Physics computer.software_genre Grid Metadata Workflow Grid computing Modeling and Simulation e-Science Operating system General Materials Science computer Information Systems
Zdroj:	Molecular Simulation. 31:303-313
ISSN:	1029-0435 0892-7022
DOI:	10.1080/08927020500067195
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4c4fcd70d13ec510bdeb2c0945b79036 https://doi.org/10.1080/08927020500067195 Zobrazit plný text záznamu