Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 395-404 |
| Number of pages | 10 |
| Journal | Journal of Computational Chemistry |
| Volume | 16 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 1995 |
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ASJC Scopus subject areas
- Chemistry(all)
- Computational Mathematics
Cite this
Parallel computation of the MP2 energy on distributed memory computers. / Márquez, Antonio M.; Dupuis, Michel.
In: Journal of Computational Chemistry, Vol. 16, No. 4, 1995, p. 395-404.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Parallel computation of the MP2 energy on distributed memory computers
AU - Márquez, Antonio M.
AU - Dupuis, Michel
PY - 1995
Y1 - 1995
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84986525880&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84986525880&partnerID=8YFLogxK
U2 - 10.1002/jcc.540160402
DO - 10.1002/jcc.540160402
M3 - Article
AN - SCOPUS:84986525880
VL - 16
SP - 395
EP - 404
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 4
ER -