An optimized task-farm model to integrate reduced dimensionality Schrodinger equations on distributed memory architectures

This paper investigates the parallelization of a quantum reactive scatterin g code that tackles the problem of integrating a two-dimensional Schrodinge r equation. Computational codes integrating differential equations associat ed with quantum chemistry problems are known to be difficult to parallelize . A detailed examination of the algorithms and a careful analysis of possib le sources for inefficiency is performed to devise a suitable parallelizati on strategy on MIMD-DM machines. As a result of the study, a task-farm mode l was adopted. The efficiency of the adopted parallel model is discussed wi th the help of several test calculations to pave the way for future work on full dimensional Schrodinger equations. (C) 1999 Elsevier Science B.V. All rights reserved.