High Performance Computing in Chemistry

Abstract

The current use of high performance computers in chemical research encompasses a wide spectrum of subjects and corresponding techniques. Structures and properties of individual molecules are accessible with accurate quantum mechanical methods while macroscopic properties of solids and liquids and interactions between large molecules are derived from sophisticated modelling approaches. Mathematical modelling and optimizations of industrial processes have an increasing impact on productivity. The retrieval and analysis of the vast amounts of genetic information resulting from genome analysis projects pose new computational challenges. Modern computational chemistry clearly has close ties into the neighbouring fields of solid state physics, genetics, computer science, and engineering. Computers have become an established research tool also in the hands of non-experts due to the increasing availability of high performance hardware and sophisticated software packages. The Research Centre Julich is a major contributor to the field of computer-aided chemistry through its own research programs in solid state physics, materials research and soft matter physics. The Central Institute for Applied Mathematics (ZAM) of the Research Centre Julich operates the largest German supercomputer complex with an aggregate peak power of 0.5 TeraFlops. The Cray/SGI hardware is a combination of two massively parallel (T3E-600/512 and T3E900/256) and three parallel vector machines (T90/16 and two J90) with a combined memory of over 100 GByte. Major chemistry software packages installed on these machines are UniChem (DGauss, CADPAC, Gaussian, MNDO), Molpro, GAMESS, CPMD, Amber and GROMOS. HLRZ (Hochstleistungsrechenzentrum, High Performance Computing Centre) is a cooperation of the Research Centre Julich, DESY (Hamburg) and GMD-Forschungszentrum Informationstechnik (Bonn) which makes a major fraction of these computer resources available to academic and industrial users through peer-reviewed projects. Currently about a third of the HLRZ projects and a significant fraction of the Research Centre’s own computational science activities fall into the broader area of chemistry. The rapidly increasing use of the Julich supercomputers by the chemistry community is the background of the initiative of ZAM to organize a scientific conference on the subject of “High Performance Computing in Chemistry”. A particular focus of the meeting was the impact of computational chemistry on industrial research and productivity. The meeting was held 16.-18.2.1998 and brought together about 180 participants from academic and industrial research institutions. With the intention of creating a forum for the exchange of ideas between method developers concentrated in academia and scientists in industrial R&D the program committee had invited 30 renowned speakers from both communities. The invited lecturers impressively demonstrated the multifaceted and interdisciplinary character High Performance Computing in Chemistry