Efficient massively-parallel tools for the study of catalytic chemistry
A dCSE Project

Thomas W. Keal
STFC Daresbury Laboratory

Abstract:

A task-farm parallel framework has been added to the ChemShell computational chemistry environment to provide a facility for parallelising common chemical calculations, including Hessian evaluation and a number of geometry optimisation algorithms. As ChemShell can already exploit the parallelisation of external programs for energy and gradient evaluations, this results in a two-layer parallel approach that gives efficient scaling up to at least 1000 cores. The task-farmed methods will be used to run large-scale heterogeneous catalysis simulations on HECToR.