Parallel computation of second derivatives of RHF energy on distributed memory computers

Antonio M. Márquez, Jaime Oviedo, Javier Fernández Sanz, Michel Dupuis

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

A parallel implementation of the computation of RHF energy second derivatives with respect to the nuclear coordinates is described. The algorithm and organization of the code are described in detail on the most computationally demanding steps with special emphasis on the integral transformation code. Key features of the proposed algorithm are its large degree of concurrency, limited interprocessor communication, and critical memory needs distributed over the processors. The cpu times and computer and network resources used are reported and discussed for a few examples.

Original languageEnglish
Pages (from-to)159-168
Number of pages10
JournalJournal of Computational Chemistry
Volume18
Issue number2
Publication statusPublished - 1997

Fingerprint

Distributed Memory
Parallel Computation
Second derivative
Derivatives
Interprocessor Communication
Data storage equipment
Integral Transformation
CPU Time
Parallel Implementation
Concurrency
Energy
Resources
Communication

ASJC Scopus subject areas

  • Chemistry(all)
  • Safety, Risk, Reliability and Quality

Cite this

Parallel computation of second derivatives of RHF energy on distributed memory computers. / Márquez, Antonio M.; Oviedo, Jaime; Sanz, Javier Fernández; Dupuis, Michel.

In: Journal of Computational Chemistry, Vol. 18, No. 2, 1997, p. 159-168.

Research output: Contribution to journalArticle

Márquez, Antonio M. ; Oviedo, Jaime ; Sanz, Javier Fernández ; Dupuis, Michel. / Parallel computation of second derivatives of RHF energy on distributed memory computers. In: Journal of Computational Chemistry. 1997 ; Vol. 18, No. 2. pp. 159-168.
@article{dec584482f454c74ad9d81b0b3a7e6d6,
title = "Parallel computation of second derivatives of RHF energy on distributed memory computers",
abstract = "A parallel implementation of the computation of RHF energy second derivatives with respect to the nuclear coordinates is described. The algorithm and organization of the code are described in detail on the most computationally demanding steps with special emphasis on the integral transformation code. Key features of the proposed algorithm are its large degree of concurrency, limited interprocessor communication, and critical memory needs distributed over the processors. The cpu times and computer and network resources used are reported and discussed for a few examples.",
author = "M{\'a}rquez, {Antonio M.} and Jaime Oviedo and Sanz, {Javier Fern{\'a}ndez} and Michel Dupuis",
year = "1997",
language = "English",
volume = "18",
pages = "159--168",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "John Wiley and Sons Inc.",
number = "2",

}

TY - JOUR

T1 - Parallel computation of second derivatives of RHF energy on distributed memory computers

AU - Márquez, Antonio M.

AU - Oviedo, Jaime

AU - Sanz, Javier Fernández

AU - Dupuis, Michel

PY - 1997

Y1 - 1997

N2 - A parallel implementation of the computation of RHF energy second derivatives with respect to the nuclear coordinates is described. The algorithm and organization of the code are described in detail on the most computationally demanding steps with special emphasis on the integral transformation code. Key features of the proposed algorithm are its large degree of concurrency, limited interprocessor communication, and critical memory needs distributed over the processors. The cpu times and computer and network resources used are reported and discussed for a few examples.

AB - A parallel implementation of the computation of RHF energy second derivatives with respect to the nuclear coordinates is described. The algorithm and organization of the code are described in detail on the most computationally demanding steps with special emphasis on the integral transformation code. Key features of the proposed algorithm are its large degree of concurrency, limited interprocessor communication, and critical memory needs distributed over the processors. The cpu times and computer and network resources used are reported and discussed for a few examples.

UR - http://www.scopus.com/inward/record.url?scp=0007041268&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0007041268&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0007041268

VL - 18

SP - 159

EP - 168

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 2

ER -