### Abstract

We report herein, the implementation of a second‐order Moller–Plesset perturbation theory (MP2) program on the IBM LCAP parallel supercomputers. The LCAP systems comprise IBM 308X hosts and 10 FPS‐X64 attached processing units (APs). The APs are interconnected by a 512 Mbyte shared memory which allows rapid interprocessor communication. All the computationally demanding steps of the MP2 procedure execute efficiently in parallel. Parallel computation of two‐electron integrals is accomplished by distributing the loop over shell blocks among the APs. Parallel Fock matrix formation is achieved by having each AP evaluate the contribution of its own integral sublist to the total Fock matrix. The contributions are added together on the host, and the sum diagonalized either on the host or on a single AP. The parallel implementations of the integral transformation and the MP2 calculation are less straightforward. In each case, the use of the shared memory is essential for an efficient implementation. Details of the implementations and performance data are given.

Original language | English |
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Pages (from-to) | 158-170 |

Number of pages | 13 |

Journal | Journal of Computational Chemistry |

Volume | 9 |

Issue number | 2 |

DOIs | |

Publication status | Published - 1988 |

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### ASJC Scopus subject areas

- Chemistry(all)
- Computational Mathematics

### Cite this

**Parallel computation of the Moller–Plesset second‐order contribution to the electronic correlation energy.** / Watts, John D.; Dupuis, Michel.

Research output: Contribution to journal › Article

*Journal of Computational Chemistry*, vol. 9, no. 2, pp. 158-170. https://doi.org/10.1002/jcc.540090208

}

TY - JOUR

T1 - Parallel computation of the Moller–Plesset second‐order contribution to the electronic correlation energy

AU - Watts, John D.

AU - Dupuis, Michel

PY - 1988

Y1 - 1988

N2 - We report herein, the implementation of a second‐order Moller–Plesset perturbation theory (MP2) program on the IBM LCAP parallel supercomputers. The LCAP systems comprise IBM 308X hosts and 10 FPS‐X64 attached processing units (APs). The APs are interconnected by a 512 Mbyte shared memory which allows rapid interprocessor communication. All the computationally demanding steps of the MP2 procedure execute efficiently in parallel. Parallel computation of two‐electron integrals is accomplished by distributing the loop over shell blocks among the APs. Parallel Fock matrix formation is achieved by having each AP evaluate the contribution of its own integral sublist to the total Fock matrix. The contributions are added together on the host, and the sum diagonalized either on the host or on a single AP. The parallel implementations of the integral transformation and the MP2 calculation are less straightforward. In each case, the use of the shared memory is essential for an efficient implementation. Details of the implementations and performance data are given.

AB - We report herein, the implementation of a second‐order Moller–Plesset perturbation theory (MP2) program on the IBM LCAP parallel supercomputers. The LCAP systems comprise IBM 308X hosts and 10 FPS‐X64 attached processing units (APs). The APs are interconnected by a 512 Mbyte shared memory which allows rapid interprocessor communication. All the computationally demanding steps of the MP2 procedure execute efficiently in parallel. Parallel computation of two‐electron integrals is accomplished by distributing the loop over shell blocks among the APs. Parallel Fock matrix formation is achieved by having each AP evaluate the contribution of its own integral sublist to the total Fock matrix. The contributions are added together on the host, and the sum diagonalized either on the host or on a single AP. The parallel implementations of the integral transformation and the MP2 calculation are less straightforward. In each case, the use of the shared memory is essential for an efficient implementation. Details of the implementations and performance data are given.

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UR - http://www.scopus.com/inward/citedby.url?scp=84988074859&partnerID=8YFLogxK

U2 - 10.1002/jcc.540090208

DO - 10.1002/jcc.540090208

M3 - Article

AN - SCOPUS:84988074859

VL - 9

SP - 158

EP - 170

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 2

ER -