High-Performance Computational Chemistry: Hartree-Fock Electronic Structure Calculations on Massively Parallel Processors

Abstract

The parallel performance of the NWChem version 1.2α parallel direct-SCF code has been characterized on five massively parallel supercomputers (IBM SP, Kendall Square KSR-2, CRAY T3D and T3E, and Intel Touchstone DELTA) using single-point energy calculations on seven molecules of varying size (up to 389 atoms) and composition (first-row atoms, halogens, and transition metals). The authors compare the performance using both replicated-data and distributed-data algorithms and the original McMurchie-Davidson and recently incorporated TEXAS integrals packages.