A framework for execution of computational chemistry codes in grid environments

Abstract

Grid computing is a promising technology for computational chemistry, due to the large volume of calculations involved in appplications such as molecular modeling, thermochemistry and other types of systematic studies. Difficulties in using computational chemistry codes in grid environments arise, however, from the fact that the application software is complex, requiring substantial effort to be installed on different platforms. Morever, these codes depend upon task-dependent sets of data files to be present at the execution nodes. Aiming to improve the usability of different quantum chemistry codes in the distributed, heterogeneous environments found in computational grids, we describe a framework capable of handling the execution of different codes on different platforms. This framework can be divided into three independent parts, one dealing with the mapping of a calculation to a set of codes and the construction of execution environments, one dealing with the management of grid resources, and one that takes care of the heterogeneity of the environment. The suitability of this framework to tackle typical quantum chemistry calculations is discussed and illustrated by a model application. © Springer-Verlag Berlin Heidelberg 2006.