AB-INITIO QUANTUM-CHEMISTRY ON A WORKSTATION CLUSTER

Recent advances in workstation performance and parallel programming environments have produced a new computing option for ab initio electronic structure theory calculations: parallel processing on cluster's of workstations. This model, if successfully applied to the most commonly-used algorithms, premises to provide a larger number of researchers quicker time to solution, the ability to study larger chemical systems, and the availability of vast amounts of cost-effective computing resources. In this chapter, we will describe our efforts parallelizing the Hartree-Fock direct SCF energy, gradient, and second derivative evaluations in the widely-used Gaussian ab initio code system, using the Linda parallel programming model. We will address the relevant issues of the cluster programming model, and will present our results from a network of six high- performance Unix workstations. We will also briefly discuss our plans for extending the parallel performance to a larger number of processes.