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Parallel computation of second derivatives of RHF energy on distributed memory computers
Author(s) -
Márquez Antonio M.,
Oviedo Jaime,
Sanz Javier Fernández,
Dupuis Michel
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19970130)18:2<159::aid-jcc2>3.0.co;2-u
Subject(s) - computer science , parallel computing , computation , concurrency , code (set theory) , distributed memory , key (lock) , transformation (genetics) , shared memory , algorithm , distributed computing , programming language , set (abstract data type) , operating system , biochemistry , chemistry , gene
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. © 1997 by John Wiley & Sons, Inc.