Optimizing Parallel Electronic Structure Calculations Through Customized Software Environment Study of GPAW on Small HPC Clusters

摘要

In this work focus on optimization the density functional theory (DFT) code GPAW on two high performance computing (HPC) clusters, for office use, for large solid system, namely MgO(001) solid surface is described. In this respect, different ways of building GPAW in HPC environments for best integration with the hardware architecture, aimed to optimize the overall performance, and some practical solutions are presented. Two computational platforms with different hardware architecture are considered. For each of them, in order to obtain the best performing solution, some software environments on which to build GPAW application are investigated. Another relevant factor taken into account configurability easiness, keeping an eye on reducing the development effort while achieving the same performance. The tests with MgO(001) surface, modeled using (4X4) unit cells with four atomic layers thickness, and 36 atoms per layer, revealed the best integration of GPAW application with hardware architecture considered.