A grid services cloud for molecular modelling workflows

Authors:
Martin Koehler;Matthias Ruckenbauer;Ivan Janciak;Siegfried Benkner;Hans Lischka;Wilfried N. Gansterer
Affiliations:
University of Vienna, Department of Scientific Computing, Nordbergstrasse 15&#/#/47/C&#/#/47/3, 1090 Vienna, Austria.;University of Vienna, Institute for Theoretical Chemistry, Wä/hringerstr 17, 1090 Vienna, Austria.;University of Vienna, Department of Scientific Computing, Nordbergstrasse 15&#/#/47/C&#/#/47/3, 1090 Vienna, Austria.;University of Vienna, Department of Scientific Computing, Nordbergstrasse 15&#/#/47/C&#/#/47/3, 1090 Vienna, Austria.;University of Vienna, Institute for Theoretical Chemistry, Wä/hringerstr 17, 1090 Vienna, Austria.;University of Vienna, Research Lab Computational Technologies and Applications, Lenaugasse 2&#/#/47/8, 1080 Vienna, Austria
Venue:
International Journal of Web and Grid Services
Year:
2010

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Abstract

Scientific workflows require seamless access to HPC applications, deployed on remote, globally distributed computing resources. Typically, scientific workflows are both compute- and data-intensive, and often require dynamic execution control mechanisms. We present a service-oriented infrastructure that addresses these challenges by seamlessly integrating grid computing technologies with a Cloud infrastructure to support the scheduling of dynamic scientific workflows. A case study implementing a complex scientific workflow for computing photodynamics of biologically relevant molecules, a simulation of the non-adiabatic dynamics of 2,4-pentadieneiminum-cation (Protonated Schiff Base 3 (PSB3)) solvated in Water, is realised via the presented infrastructure.