MIMD strategy for quantum mechanical reactive scattering calculations

Yuri L. Volobuev, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

This article describes a multiprocessor parallel computer program for quantum mechanical reactive scattering calculations by the linear algebraic outgoing wave variational principle. Two aspects of the parallelization are emphasized: (i) domain-based parallelization of multidimensional integrals and (ii) multithreaded and message passing strategies for parallelizing large, dense matrix operations.

Original languageEnglish (US)
Pages (from-to)465-476
Number of pages12
JournalComputer Physics Communications
Volume128
Issue number1
DOIs
StatePublished - Jun 9 2000

Bibliographical note

Funding Information:
This work was supported in part by the National Science Foundation under grant no. CHE97-25965. In addition, we acknowledge the provision of supercomputer resources by the Minnesota Supercomputer Institute and by the National Center for Supercomputing Applications.

Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.

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