An improved criterion for evaluating the efficiency of two-electron integral algorithms
We present a general criterion for theoretical performance assessment of algorithms for two-electron integral computation which is appropriate for most modern computers. The new prescription is to minimize the total number of memory references in the algorithm, as opposed to the traditional approach...
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| Published in | Chemical physics letters Vol. 206; no. 1; pp. 225 - 228 |
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| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Amsterdam
Elsevier B.V
30.04.1993
Elsevier Science |
| Subjects | |
| Online Access | Get full text |
| ISSN | 0009-2614 1873-4448 |
| DOI | 10.1016/0009-2614(93)85545-Y |
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| Abstract | We present a general criterion for theoretical performance assessment of algorithms for two-electron integral computation which is appropriate for most modern computers. The new prescription is to minimize the total number of memory references in the algorithm, as opposed to the traditional approach of minimizing the total number of floating-point operations. CPU timings on a range of machines demonstrate that memory operations are better correlated to machine cycles than are floating-point operations. |
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| AbstractList | We present a general criterion for theoretical performance assessment of algorithms for two-electron integral computation which is appropriate for most modern computers. The new prescription is to minimize the total number of memory references in the algorithm, as opposed to the traditional approach of minimizing the total number of floating-point operations. CPU timings on a range of machines demonstrate that memory operations are better correlated to machine cycles than are floating-point operations. |
| Author | Nobes, Ross H. Frisch, Michael J. Gill, Peter M.W. Fox, Douglas J. Johnson, Benny G. |
| Author_xml | – sequence: 1 givenname: Michael J. surname: Frisch fullname: Frisch, Michael J. organization: Lorentzian, Inc., 127 Washington Avenue, North Haven, CT 06473, USA – sequence: 2 givenname: Benny G. surname: Johnson fullname: Johnson, Benny G. – sequence: 3 givenname: Peter M.W. surname: Gill fullname: Gill, Peter M.W. – sequence: 4 givenname: Douglas J. surname: Fox fullname: Fox, Douglas J. organization: Gaussian,Inc., 4415 Fifth Avenue, Pittsburgh, PA 15213, USA – sequence: 5 givenname: Ross H. surname: Nobes fullname: Nobes, Ross H. organization: Australian National University Supercomputer Facility, GPO Box 4, Canberra ACT 2601, Australia |
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| Cites_doi | 10.1016/0009-2614(91)87168-B 10.1016/0009-2614(93)85546-Z 10.1016/0009-2614(93)85547-2 10.1063/1.450106 10.1016/0021-9991(76)90008-5 10.1016/0301-0104(91)80126-3 10.1002/qua.560400605 10.1002/qua.560400604 10.1002/jcc.540040206 10.1063/1.455553 10.1016/0021-9991(78)90092-X 10.1002/qua.560230405 10.1021/j100377a031 10.1063/1.461610 10.1002/qua.560400610 |
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| References | Obara, Saika (BIB4) 1986; 84 Head-Gordon, Pople (BIB5) 1988; 89 Johnson, Gill, Pople (BIB16) 1993; 206 Hockney, Jesshope (BIB19) 1981 King, Dupuis (BIB1) 1976; 21 Gill, Pople (BIB11) 1991; 40 P.M.W. Gill, Advan. Quantum Chem., in press. Panas (BIB10) 1991; 184 Hegarty, Van der Velde (BIB15) 1983; 23 Dongarra (BIB18) 1988 McMurchie, Davidson (BIB2) 1978; 26 Hockney (BIB20) 1992; 48 Gill, Head-Gordon, Pople (BIB7) 1990; 94 Hamilton, Schaefer (BIB8) 1991; 150 Gill, Head-Gordon, Pople (BIB6) 1989; 23 Colvin, Whiteside, Schaefer (BIB21) 1989; 3 Rys, Dupuis, King (BIB3) 1983; 4 Lindh, Ryu, Liu (BIB9) 1991; 95 Gill, Johnson, Pople (BIB12) 1991; 40 Johnson, Gill, Pople (BIB13) 1991; 40 Johnson, Gill, Pople, Fox (BIB17) 1993; 206 Panas (10.1016/0009-2614(93)85545-Y_BIB10) 1991; 184 Gill (10.1016/0009-2614(93)85545-Y_BIB11) 1991; 40 10.1016/0009-2614(93)85545-Y_BIB14 Hockney (10.1016/0009-2614(93)85545-Y_BIB19) 1981 Lindh (10.1016/0009-2614(93)85545-Y_BIB9) 1991; 95 Johnson (10.1016/0009-2614(93)85545-Y_BIB17) 1993; 206 Hamilton (10.1016/0009-2614(93)85545-Y_BIB8) 1991; 150 Hegarty (10.1016/0009-2614(93)85545-Y_BIB15) 1983; 23 Dongarra (10.1016/0009-2614(93)85545-Y_BIB18) 1988 Rys (10.1016/0009-2614(93)85545-Y_BIB3) 1983; 4 Hockney (10.1016/0009-2614(93)85545-Y_BIB20) 1992; 48 Johnson (10.1016/0009-2614(93)85545-Y_BIB16) 1993; 206 Gill (10.1016/0009-2614(93)85545-Y_BIB7) 1990; 94 Colvin (10.1016/0009-2614(93)85545-Y_BIB21) 1989; 3 King (10.1016/0009-2614(93)85545-Y_BIB1) 1976; 21 Gill (10.1016/0009-2614(93)85545-Y_BIB6) 1989; 23 McMurchie (10.1016/0009-2614(93)85545-Y_BIB2) 1978; 26 Obara (10.1016/0009-2614(93)85545-Y_BIB4) 1986; 84 Johnson (10.1016/0009-2614(93)85545-Y_BIB13) 1991; 40 Head-Gordon (10.1016/0009-2614(93)85545-Y_BIB5) 1988; 89 Gill (10.1016/0009-2614(93)85545-Y_BIB12) 1991; 40 |
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| SubjectTerms | Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics |
| Title | An improved criterion for evaluating the efficiency of two-electron integral algorithms |
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