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Parallel computation of the MP2 energy on distributed memory computers
Author(s) -
Márquez Antonio M.,
Dupuis Michel
Publication year - 1995
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/jcc.540160402
Subject(s) - bottleneck , computer science , parallel computing , computation , quantum computer , distributed memory , unix , quantum , transformation (genetics) , perturbation theory (quantum mechanics) , computational science , shared memory , algorithm , chemistry , embedded system , operating system , software , quantum mechanics , biochemistry , physics , gene
A parallel distributed implementation of the second‐order Møller‐Plesset perturbation theory method, widely used in quantum chemistry, is presented. Parallelization strategy and performance for the HONDO quantum chemistry program running on a network of Unix computers are also discussed. Superlinear speedups are obtained through a combined use of the CPU and memory of the different processors. Performance for standard and direct algorithms are presented and discussed. A superdirect algorithm that eliminates the communication bottleneck during the integral transformation step is also proposed. © 1995 by John Wiley & Sons, Inc.