A general parallel algorithm for the generation of moleular electrostatic potential maps

Abstract

Application of rigorous bounds yields an algorithm approximately linear in the number of primitive Gaussians for the computation of the molecular electrostatic potential (MESP). Careful strategies for parallelization of the algorithm have been evolved. Linear as well as superlinear speedups have been achieved by effective load balancing, viz. even distribution of the workload amongst the worker processors. The parallel algorithm was tested on C₂H₄, C₃H₄, C₃H₆, C₄H₆, C₆H₆, C₆H₅NO₂, and C₁₀H₈ molecules using 4-31G, 4-31G^∗∗ and 3G basis sets. The generation of the MESP on 100 × 100 points, for any of these molecules, using the parallel algorithm requires less than 5 min on the 32-node INMOS T800-based Parsytec computing system.