Efficiency of matrix elements computations on parallel systems

• Autorzy: Torchała M. , Komasa J.
• Języki publikacji: EN

Abstrakty

EN

Experience with adapting sequential programs to a parallel environment is shared with the reader. Our programs are used in quantum-chemical calculations but certain parts of them are of general application and our results can be adapted to other types of problems. Several PC nodes are connected through a fast network and Consolidated to a cluster. Our applications make use of the Message Passing Interface environment. Encouraging results concerning speedup and efficiency have been obtained. Experiments leading to a superlinear speedup using the hyperthreading technology are also reported.

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2003
• Tom: Vol. 9, nr 1-2
• Strony: 137--145
• Opis fizyczny: Bibliogr. 10 poz., rys.

Twórcy

autor

Torchała M.

• Quantum Chemistry Group, Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland

autor

Komasa J.

• Quantum Chemistry Group, Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland

Bibliografia

• [1] I. Mayer, Simple Theorems, Proofs, and Derivations in Quantum Chemistry, Kluwer Academic 2003.
• [2] W. Cencek, The Role of Efficient Programming in Theoretical Chemistry and Physics Problems, in: Computational Methods in Science and Technology, (edited by J. Rychlewski, J. Węglarz, K. W. Wojciechowski) Scientific Publishers OWN, Poznań, Vol. 1, 1996, p. 7-18.
• [3] J. Komasa, J. Rychlewski, Parallel Computing 26, 999 (2000).
• [4] W. Cencek, J. Komasa, and J. Rychlewski, High-performance Computing in Molecular Sciences in: Handbook on Parallel and Distributed Processing, eds. J. Błażewicz, K. Ecker, B. Plateau, D. Trystram, Springer 2000, p. 505.
• [5] http://www.mcs.anl.gov/.
• [6] http://www-unix.mcs.anl.gov/mpi/mpich/.
• [7] http://www-unix.mcs.anl.gov/mpi/.
• [8] P. S. Pacheco, W. C. Ming, MPI Users' Guide in Fortran, http: //www.phyast.pitt.edu/beowulf/Tutorial.html.
• [9] W. Cencek, High-performance Computing on Heterogeneous Systems, in: Computational Methods in Science and Technology (edited by J. Rychlewski, J. Węglarz, K. W. Wojciechowski) Scientific Publishers OWN, Poznań, Vol. 5, 1999, p. 7-19.
• [10] http://developer.intel.com/technology/hyperthread/.