A grid execution model for computational chemistry applications using the GC3Pie framework and the apppot VM environment

Authors:
Alessandro Costantini;Riccardo Murri;Sergio Maffioletti;Antonio Laganà
Affiliations:
INFN-CNAF -- National Institute of Nuclear Physics, Bologna, Italy,IGI -- Italian Grid Infrastructure, Italy,Department of Mathematics and Informatics, University of Perugia, Perugia, Italy;Grid Computing Competence Centre, University of Zürich, Switzerland;Grid Computing Competence Centre, University of Zürich, Switzerland;Department of Chemistry, University of Perugia, Perugia, Italy
Venue:
ICCSA'12 Proceedings of the 12th international conference on Computational Science and Its Applications - Volume Part I
Year:
2012

Citing 7
Cited 0

SIMBEX: a portal for the a priori simulation of crossed beam experiments

Future Generation Computer Systems - Special issue: Computational chemistry and molecular dynamics
Implementation of the ABC Quantum Mechanical Reactive Scattering Program on the EGEE Grid Platform

ICCSA '08 Proceeding sof the international conference on Computational Science and Its Applications, Part I
COMPCHEM: Progress Towards GEMS a Grid Empowered Molecular Simulator and Beyond

Journal of Grid Computing
GriF: A new collaborative framework for a web service approach to grid empowered calculations

Future Generation Computer Systems
P-GRADE Portal: A generic workflow system to support user communities

Future Generation Computer Systems
A grid credit system empowering virtual research communities sustainability

ICCSA'11 Proceedings of the 2011 international conference on Computational science and its applications - Volume Part III
On the structuring of the computational chemistry virtual organization COMPCHEM

ICCSA'06 Proceedings of the 6th international conference on Computational Science and Its Applications - Volume Part I

Quantified Score

Hi-index	0.00

Visualization

Abstract

This paper describes and discusses the implementation, in a high-throughput computing setting, of a chemoinformatics tool oriented to quantum mechanics scattering calculations. The developed workflow tackles some technical problems, typical of some legacy applications, that cannot be solved with a static workflow specification and are therefore unsuitable for running on the most common workflow engines. The tool has been validated by re-running published calculations carried out using those same applications and procedures, and the outcomes have been discussed and compared with previous attempts at porting the same applications on computational grids.