GridQTC: A Desktop Client for the Computational Chemistry Grid Infrastructure

Abstract

The "Grupo de Quimica Teorica y Computacional de la Universitat de Valencia" (GQTC/UVEG) Computational Chemistry Grid is a virtual organization that provides access to high performance computing resources for computational chemistry through a desktop client application (GridQTC). The GQTC/UVEG environment is based on a three-tiered architecture that includes a client, a grid middleware server and a set of distributed, high-end computational resources. The GridQTC desktop client is an open source application that allows the researcher to submit jobs to high performance compute resources, without learning the intricacies of the different operating systems, environments or resources. It presents what is available on the chosen system to the user and provides a simple and intuitive interface incorporating chemistry functionality that computational chemists need to conduct their work, including pre- and post-processing tools. We show with a use case how GridQTC provides an easy-to-use integrated computing environment for academic software packages such as NWChem.