Supporting molecular modeling workflows within a Grid services cloud

Martin Koehler, Matthias Ruckenbauer, Ivan Janciak, Siegfried Benkner, Hans Lischka, Wilfried N. Gansterer

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

4 Scopus citations


Seamless integrated support for scientific workflows accessing HPC applications, deployed on globally distributed computing resources, has become a major challenge in scientific computing. Scientific workflows in the domain of theoretical chemistry are typically long running, deal with huge files, and have a need for dynamic execution control mechanisms. In this paper, we describe a service-oriented approach based on the Vienna Grid Environment (VGE) that tackles these challenges by seamlessly integrating the Ubuntu Cloud infrastructure supporting the scheduling of dynamic and partitioned workflows. The VGE service environment, which enables the provisioning of HPC applications and data sources as Web services, has been enhanced with support for virtualized workflows. The generic scientific workflow infrastructure is utilized in the context of the CPAMMS project, an interdisciplinary research initiative in the area of computational molecular modeling and simulation. A case study implementing a complex scientific workflow for computing photodynamics of biologically relevant molecules, a simulation of the nonadiabatic dynamics of 2,4-pentadieneiminum-cation (Protonated Schiff Base 3, PSB3) solvated in water, is realized via the presented infrastructure.

Original languageEnglish
Title of host publicationComputational Science and Its Applications - ICCSA 2010 - International Conference, Proceedings
Number of pages16
EditionPART 4
ISBN (Print)3642121888, 9783642121883
StatePublished - 2010
Event2010 International Conference on Computational Science and Its Applications, ICCSA 2010 - Fukuoka, Japan
Duration: Mar 23 2010Mar 26 2010

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
NumberPART 4
Volume6019 LNCS
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349


Conference2010 International Conference on Computational Science and Its Applications, ICCSA 2010


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