Scaling Dalton, A Molecular Electronic Structure Program

Dalton is a molecular electronic structure program featuring common methods of computational chemistry that are based on pure quantum mechanics (QM) as well as hybrid quantum mechanics/molecular mechanics (QM/MM). It is specialized and has a leading position in calculation of molecular properties with a large world-wide user community (over 2000 licenses issued). In this paper, we present a characterization and performance optimization of Dalton that increases the scalability and parallel efficiency of the application. We also propose a solution that helps to avoid the master/worker design of Dalton to become a performance bottleneck for larger process numbers and increase the parallel efficiency.