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Porting and optimising a quantum-chemistry FCI algorithm on the Cray T3D

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High-Performance Computing and Networking (HPCN-Europe 1995)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 919))

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Abstract

A Full Configuration Interaction algorithm has been optimised for a Cray T3D massively parallel computer. A preliminary version of the code showed good scalability, but also load unbalancing problems and synchronisation overheads. In this paper are described several ways to overcome these problems. A optimal solution has been found to eliminate the need of synchronisation points while load unbalancing appears to depend on the theoretical formulation of the problem. Also in this case some hints are suggested for future works.

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Bibliography

  1. E.Rossi, R.Ansaloni, S.Evangelisti, Proceedings of the 1994 Fall Cray User Group Meeting, Karen Winget, Shapherdstown, WV (1994)

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  2. S.Evangelisti, G.L. Bendazzoli, R.Ansaloni, E.Rossi, Chem Phys Lett (1995) in press

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  3. SHMEM Technical Note for Fortran (SN-2516 2.3), CRAY Research Inc., October 1994

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  4. Nick Mayes, private communication

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Authors and Affiliations

  1. Cray Research S.r.l., via Vivaio 11, I-20122, Milano, Italy

    Roberto Ansaloni

  2. CINECA, via Magnanelli 6/3, I-40033, Casalecchio di Reno (BO), Italy

    Elda Rossi

  3. Dipartimento di Chimica Fisica ed Inorganica, Università di Bologna, viale Risorgimento 4, I-40136, Bologna, Italy

    Stefano Evangelisti

Authors
  1. Roberto Ansaloni
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  2. Elda Rossi
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  3. Stefano Evangelisti
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Corresponding author

Correspondence to Roberto Ansaloni .

Editor information

Bob Hertzberger Giuseppe Serazzi

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© 1995 Springer-Verlag Berlin Heidelberg

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Ansaloni, R., Rossi, E., Evangelisti, S. (1995). Porting and optimising a quantum-chemistry FCI algorithm on the Cray T3D. In: Hertzberger, B., Serazzi, G. (eds) High-Performance Computing and Networking. HPCN-Europe 1995. Lecture Notes in Computer Science, vol 919. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0046671

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  • DOI: https://doi.org/10.1007/BFb0046671

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-59393-5

  • Online ISBN: 978-3-540-49242-9

  • eBook Packages: Springer Book Archive

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