Strategies for Massively Parallel Local-Orbital-Based Electronic Structure Methods

TLDR

The paper explores massively parallel electronic structure calculations using the Gaussian‑orbital based NRLMOL library. The authors introduce honey‑bee algorithms that automatically load‑balance parallel code for Gaussian‑orbital problems and demonstrate their applicability to magnetic molecules. These algorithms enable BEOWULF PC clusters to match higher‑performance systems per processor and are compatible with more complex parallel architectures.

Abstract

We discuss several aspects related to massively parallel electronic structure calculations using the gaussian-orbital based Naval Research Laboratory Molecular Orbital Library (NRLMOL). While much of the discussion is specific to gaussian-orbital methods, we show that all of the computationally intensive problems encountered in this code are special cases of a general class of problems which allow for the generation of parallel code that is automatically dynamically load balanced. We refer to the algorithms for parallelizing such problems as “honey-bee algorithms” because they are analogous to nature's way of generating honey. With the use of such algorithms, BEOWULF clusters of personal computers are roughly equivalent to higher performance systems on a per processor basis. Further, we show that these algorithms are compatible with more complicated parallel programming architectures that are reasonable to anticipate. After specifically discussing several parallel algorithms, we discuss applications of this program to magnetic molecules.