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  3. Vol. 5 No. 3 (2001)
  4. PROGRAM PACKAGE MP-ZAVA FOR PARALLEL QUANTUM-CHEMICAL COMPUTING IN THE SPD-BASIS

PROGRAM PACKAGE MP-ZAVA FOR PARALLEL QUANTUM-CHEMICAL COMPUTING IN THE SPD-BASIS

Abstract

A parallel realization of the NDDO-WF technique for semi-empirical quantum-chemical calculations on large molecular systems in the spd-basis is described. The technological aspects of designing scalable parallel calculations on super computers (by using MPI library) are discussed. The scaling of individual algorithms and entire package was carried out for two model systems with a number of atomic orbitals of 894 and 2014, respectively. The speedup was determined in computer experiments with the RM600 E60 and Cluster Intel PIII multi-processor systems. The effect of communication rate on the package performance is discussed.

Keywords:

quantum chemistry, parallel codes, semi-empirical approach, spd-basis

Details

Issue
Vol. 5 No. 3 (2001)
Section
Research article
Published
2001-09-30
Licencja:
Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

Author Biographies

PARVAZ K. BERZIGIYAROV,
Russian Academy of Sciences, Institute of Problems of Chemical Physics



VALENTINE A. ZAYETS,
Russian Academy of Sciences, Institute of Problems of Chemical Physics



VLADIMIR F. RAZUMOV,
Russian Academy of Sciences, Institute of Problems of Chemical Physics



Authors

  • PARVAZ K. BERZIGIYAROV

    Russian Academy of Sciences, Institute of Problems of Chemical Physics

  • VALENTINE A. ZAYETS

    Russian Academy of Sciences, Institute of Problems of Chemical Physics

  • VLADIMIR F. RAZUMOV

    Russian Academy of Sciences, Institute of Problems of Chemical Physics

  • ELENA F. SHEKA

    Russian University of Peoples’ Friendship

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