MIMD strategy for quantum mechanical reactive scattering calculations

Yuri L. Volobuev; Donald G. Truhlar

doi:10.1016/S0010-4655(00)00053-9

MIMD strategy for quantum mechanical reactive scattering calculations

Yuri L. Volobuev, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

2 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 language	English (US)
Pages (from-to)	465-476
Number of pages	12
Journal	Computer Physics Communications
Volume	128
Issue number	1
DOIs	https://doi.org/10.1016/S0010-4655(00)00053-9
State	Published - 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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title = "MIMD strategy for quantum mechanical reactive scattering calculations",

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.",

author = "Volobuev, {Yuri L.} and Truhlar, {Donald G.}",

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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AU - Truhlar, Donald G.

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PY - 2000/6/9

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N2 - 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.

AB - 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.

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MIMD strategy for quantum mechanical reactive scattering calculations

Abstract

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