Parallel computation of the MP2 energy on distributed memory computers | Zendy

Márquez Antonio M. | Zendy; Dupuis Michel | Zendy

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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.

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