High performance computational chemistry: Hartree-Fock electronic structure calculations on massively parallel processors

The parallel performance of the NWChem version 1.2 alpha parallel direct-SC F code has been characterized on five massively parallel supercomputers (IB M SP, Kendall Square KSR-2, CRAY T3D and T3E, and Intel Touchstone DELTA) u sing single-point energy calculations on seven molecules of varying size (u p 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 recent ly incorporated TEXAS integrals packages.