Loop Splitting for Superscalar Architectures

Program transformations and algorithm modifications are discussed that reduce execution time for iterative methods for solving partial differential equations on high-performance computers. Techniques typically associated with parallel computers turn out to be essential to obtain optimal performance on current superscalar uniprocessors. The tested programs were written in Fortran77 and run on a single processor KSR-1, SGI Indigo, Cray C90, HP-735, RS-6000, DEC 3000/600 AXP (Alpha) and Sparc workstations. A performance model is developed and used to assess the experimental data. 1 Introduction Poisson-Boltzmann calculations are increasingly used in chemistry and biochemistry to determine the electrostatic free energy of solute molecules in electrolyte solutions. The calculations become computationally intensive as the systems being modeled become bigger and are described in greater detail. Simulations involving the enzyme acetylcholinesterase (AChE) done on a mesh with a resolution of o..