Abstract
General performance measurement tools, as provided on a SGI-Power Challenge/R10000 (194 MHz) running IRIX 6.2, which are the shell-commands perfex - a a.out and ssrun - [pcsampl, ideal, usertime] a.out, have been used for profiling a new SCF-program based on the Hartree Fock theory. The main cpu-time-consuming subroutine was detected and a parallel version with PVM 3.3 at a host-node model has been deduced. Speed-up parameters are presented and discussed.
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References
Schrödinger, E.: Quantisierung als Eigenwertproblem. Annalen der Physik. 79, 80, 81 (1926)
Born, M., Oppenheimer, R.: Zur Quantentheorie der Moleküle. Annalen der Physik. 84 (1927) 457
Pauli, W.: Exclusion Principle and Quantum Mechanics. Neuchatel, Griffon, 1st. Ed., Nobel Prize Lecture. (1947)
Slater, J.C.: The Self Consistent Field for Molecules and Solids: Quantum Theory of Molecules and Solids Mc Graw-Hill, New York, 4 (1974)
Parr, R.G., Yang, W.: Density Functional Theory of Atoms and Molecules. Oxford University Press, New York, (1989)
Hartree, D.R.: Proc. Camb. Phil. Soc., 24 (1928) 89
Fock, V.: Näherungsmethoden zur Lösung des Quantenmechanischen Mehrkörperproblems. Z. Physik, 61 (1930) 126 62 (1930) 795
Davidson, E.R., Feller, D.: Basis Set Selection for Molecular Calculations. Chem. Rev., 86 (1986) 681–696
Shavitt, I.: The Gaussian Function in Calculations of Statistical Mechanics and Quantum Mechanics. Methods in Computational Physics, academic, New York, 2 (1963) 1–44
Saunders, V.R.: An Introduction to Molecular Integral Evaluation. Computational Techniques in Quantum Chemistry and Molecular Physics, Reidel — Dordrecht (1975) 347–424
McMurchie, L.E., Davidson, E.R.: One-and Two-Electron Integrals over Cartesian Gaussian Functions. J. Comp. Phys. 26 (1978) 218–231
Obara, S., Saika, A.: Efficient recursive computation of molecular integrals over Cartesian Gaussian functions. J. Chem. Phys. 84(7) (1986) 3963–3974
Hehre, W.J., Ditchfield, R., Pople, J.A.: J. Chem. Phys. 56 (1972) 2257
Francl, M.M., Petro, W.J., Hehre, W.J., Binkley, J.S., Gordon, M.S., DeFrees, D.J., Pople, J.A.: J. Chem. Phys. 77 (1982) 3654
Geist, A., Beguelin, A., Dongarra, J., Jiang, W., Manchek, R., Sunderam, V.: PVM: Parallel Virtual Machine. A Users’ Guide and Tutorial for Networked Parallel Computing MIT Press (1994)
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Höfinger, S., Steinhauser, O., Zinterhof, P. (1999). Performance Analysis and Derived Parallelization Strategy for a SCF Program at the Hartree Fock Level. In: Zinterhof, P., Vajteršic, M., Uhl, A. (eds) Parallel Computation. ACPC 1999. Lecture Notes in Computer Science, vol 1557. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-49164-3_16
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DOI: https://doi.org/10.1007/3-540-49164-3_16
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