TY - GEN
T1 - Supporting molecular modeling workflows within a Grid services cloud
AU - Koehler, Martin
AU - Ruckenbauer, Matthias
AU - Janciak, Ivan
AU - Benkner, Siegfried
AU - Lischka, Hans
AU - Gansterer, Wilfried N.
PY - 2010
Y1 - 2010
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=77952317213&partnerID=8YFLogxK
U2 - 10.1007/978-3-642-12189-0_2
DO - 10.1007/978-3-642-12189-0_2
M3 - Conference contribution
AN - SCOPUS:77952317213
SN - 3642121888
SN - 9783642121883
T3 - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
SP - 13
EP - 28
BT - Computational Science and Its Applications - ICCSA 2010 - International Conference, Proceedings
PB - Springer-Verlag
T2 - 2010 International Conference on Computational Science and Its Applications, ICCSA 2010
Y2 - 23 March 2010 through 26 March 2010
ER -