Ab initio quantum chemistry on a ccNUMA architecture using openMP. III

Parallel Computing - Tập 26 - Trang 843-856 - 2000
C.P. Sosa1, G. Scalmani1, R. Gomperts2, M.J. Frisch3
1Silicon Graphics Computer Systems, 655 E. Lone Oak Dr., Eagan, MN 55121, USA
2Silicon Graphics Computer Systems, 1 Cabot Rd., Hudson, MA 01749, USA
3Lorentzian, 140 Washington Avenue, North Haven, CT 06473, USA

Tài liệu tham khảo

Flynn, 1966, Proc. of the IEEE, 54, 1901, 10.1109/PROC.1966.5273 Flynn, 1972, IEEE Trans. on Computers C, 21, 948, 10.1109/TC.1972.5009071 D.P. Turner, G.W. Trucks, M.J. Frisch, Ab initio quantum chemistry on a workstation cluster, in: T.G. Mattson (Ed.), Parallel Computing in Computational Chemistry, ACS Series 592, American Chemical Society, Washington, DC, p. 62 J. Ochterski, C.P. Sosa, J. Carpenter, Performance of parallel Gaussian 94 on cray research vector supercomputers, in: B. Winget, K. Winget (Eds.), 1996 Cray User Group Proceedings, Cray User Group, Shepherdstown, WV p. 108 Sosa, 1998, J. Comp. Chem., 19, 1053, 10.1002/(SICI)1096-987X(19980715)19:9<1053::AID-JCC6>3.0.CO;2-P D. Cortesi, ORIGIN2000 Performance Tuning and Optimization, Silicon Graphics, Mountain View, CA, 1998 Harrison, 1994, For an extensive review of previous work parallelizing chemistry codes, Annu. Rev. Phys. Chem., 45, 623, 10.1146/annurev.pc.45.100194.003203 Harrison, 1993, Special issue on parallel computing in chemical physics, Theoretica Chimica Acta, 84, 225, 10.1007/BF01113265 Harrison, 1993, Chemical Design Automation News, 8, 27 Harrison, 1991, Int. J. Quantum Chem., 40, 847, 10.1002/qua.560400612 Lenoski, 1995 Dagum, 1998, IEEE Computational Sci. Engrg., 5, 46, 10.1109/99.660313 More information is available at the official web site: http://www.openmp.org Cray Research, CF77 Commands and Directives SR-3771, Mendota Heights, MN 1993 M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98 Rev. A.6, Gaussian, Pittsburgh, PA, 1998 Svensson, 1996, J. Phys. Chem., 100, 19357, 10.1021/jp962071j M.J. Frisch, A.B. Nielsen, Æ. Frisch, Gaussian 98 Programmer’s Reference, Gaussian, Pittsburgh, PA, 1998, p. 5 MIPSpro FORTRAN 77 Programmer’s Guide, Silicon Graphics, 1996 B. Leasure (Ed.), Parallel Processing Model for High-Level Programming Languages, American National Standard for Information Processing Systems, 1994 Gill, 1990, J. Phys. Chem., 94, 5564, 10.1021/j100377a031 Hehre, 1985 Becke, 1993, J. Chem. Phys., 98, 5648, 10.1063/1.464913 M.J. Frisch, Æ. Frisch, J.B. Foresman, Gaussian 98 User’s Reference, Gaussian, Pittsburgh, PA, 1998 Foresman, 1992, J. Phys. Chem., 96, 135, 10.1021/j100180a030 M.J. Frisch, Æ. Frisch, J.B. Foresman, Gaussian 94 Programmer’s Reference, Gaussian, Pittsburgh, PA, 1995, p. 5