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Direct SCF structure optimization of large molecules on networks of workstations
Author(s) -
Vogel S.,
Hutter J.,
Fischer T. H.,
Lüthi H. P.
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560450615
Subject(s) - speedup , workstation , computer science , parallel computing , scheduling (production processes) , simple (philosophy) , code (set theory) , molecule , computational science , physics , mathematical optimization , mathematics , operating system , quantum mechanics , set (abstract data type) , programming language , philosophy , epistemology
A program to optimize the structure of large molecules at the Hartree–Fock level of theory running concurrently on a network of workstations is presented. Problems encountered in obtaining nearly optimal speedup and their solutions are discussed. A simple scheduling algorithm is presented that enables up to 99.5% of the code to run in parallel. © 1993 John Wiley & Sons, Inc.