Porting and running of computational chemistry applications on distributed systems have been performed for a set of quantum mechanics scattering programs within a collaboration between the Grid Computing Competence Centre (Zurich), the Computational Dynamics and Kinetics Group (Perugia) and the Italian Grid Infrastructure (Bologna). For this purpose the high throughput execution framework GC3Pie and the AppPot cloud/grid virtual machines have been used to implement a grid based workflow dealing with the central blocks of an ab initio Molecular simulator. These blocks carry out both the fitting of the potential energy values computed using ab initio methods and the evaluation of some atom diatom quantum reactive scattering properties. Related performances are discussed and compared with other approaches.
A grid execution model for computational chemistry applications using the GC3Pie framework and AppPot
Rampino S.;
2012
Abstract
Porting and running of computational chemistry applications on distributed systems have been performed for a set of quantum mechanics scattering programs within a collaboration between the Grid Computing Competence Centre (Zurich), the Computational Dynamics and Kinetics Group (Perugia) and the Italian Grid Infrastructure (Bologna). For this purpose the high throughput execution framework GC3Pie and the AppPot cloud/grid virtual machines have been used to implement a grid based workflow dealing with the central blocks of an ab initio Molecular simulator. These blocks carry out both the fitting of the potential energy values computed using ab initio methods and the evaluation of some atom diatom quantum reactive scattering properties. Related performances are discussed and compared with other approaches.Pubblicazioni consigliate
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