UNICORE: A Grid Computing Environment
Euro-Par '01 Proceedings of the 7th International Euro-Par Conference Manchester on Parallel Processing
VGE - A Service-Oriented Grid Environment for On-Demand Supercomputing
GRID '04 Proceedings of the 5th IEEE/ACM International Workshop on Grid Computing
A taxonomy of scientific workflow systems for grid computing
ACM SIGMOD Record
Panoply of Utilities in Taverna
E-SCIENCE '05 Proceedings of the First International Conference on e-Science and Grid Computing
Workflows for e-Science: Scientific Workflows for Grids
Workflows for e-Science: Scientific Workflows for Grids
On the Use of Cloud Computing for Scientific Workflows
ESCIENCE '08 Proceedings of the 2008 Fourth IEEE International Conference on eScience
Workflow enactment engine for WSRF-compliant services orchestration
GRID '08 Proceedings of the 2008 9th IEEE/ACM International Conference on Grid Computing
ICCSA'07 Proceedings of the 2007 international conference on Computational science and its applications - Volume Part I
Globus toolkit version 4: software for service-oriented systems
NPC'05 Proceedings of the 2005 IFIP international conference on Network and Parallel Computing
| Hi-index | 0.00 |
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.