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GAMESS-UK is an ab initio molecular electronic structure program for performing SCF- , DFT-, and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations. Based on the original GAMESS software from the National Resource for Computational Chemistry (NRCC, 1981), development of the code over the past decade has been coordinated by the Daresbury Laboratory as part of the CCP1 project (formally under the auspicies of the UK Science and Engineering Research Council, SERC, and more recently through the Engineering and Physical Sciences Research Council, EPSRC).

This development continues to be carried out by an International Consortium comprising Dr. M.F. Guest (Daresbury Laboratory), Dr J.H. van Lenthe (Utrecht University, Netherlands) and Dr. J. Kendrick (Institute of Pharmaceutical Innovation, Bradford University, U.K.).

CCLRC has granted the above consortium, through Computing for Science Ltd, a license to market the code and related products, with a view to generating income to be dedicated to the upkeep, development and maintenance of the software.

GAMESS-UK 7.0 Features

Portability and Performance Figures

GAMESS-UK has been ported to a very wide range of serial and parallel computer platforms. Summaries of hardware platforms, and GAMESS-UK performance benchmarks are available. An extensive series of computational chemistry benchmarks have been carried out, and copies of the associated MS powerpoint presentation are available in both HTMLand PDF format. Both report and presentation have recently been updated to include performance figures for the NEC SX-5, EV68-based Compaq Alphaserver ES45/1000, EV67-based ES40/6-833, DS20E/6-667, XP1000 and API CS20/6-833 and UP2000/6-667, the power4-based RS/6000 p-Series 690 and power3-based SP/WH2-375 from IBM, 500 MHz Origin3800/R14k from SGI, PA8700-based J6700 from Hewlett Packard, and 1000 MHz PentiumIII, 2.0 GHz Pentium 4 and Athlon K7/1400 PC's (December 2001).

The Parallel Implementation

Much of the functionality of GAMESS-UK runs efficiently on parallel computer platforms, making use of the virtual shared memory model provided by the Global Array toolkit. As well as general summary of the parallelisation of the code, detailed information is available on recent developments on the IBM/SP2 and Cray T3E and on Beowulf Systems.
The latter presentation also provides performance data on the SGI Origin 3800, Compaq AlphaServer SC and a prototype of the alpha-based Cray SuperCluster.

Further Information is Available

Acknowledgement and Citation

GAMESS-UK is the result of the work of many groups, the work of which is acknowledged in the paper pointed to by the official citation. The official citation for the program, is as follows:

GAMESS-UK is a package of ab initio programs. See: "http://www.cfs.dl.ac.uk/gamess-uk/index.shtml", M.F. Guest, I. J. Bush, H.J.J. van Dam, P. Sherwood, J.M.H. Thomas, J.H. van Lenthe, R.W.A Havenith, J. Kendrick, "The GAMESS-UK electronic structure package: algorithms, developments and applications",Molecular Physics, Vol. 103, No. 6-8, 719-747.

Additional information on how to cite GAMESS-UK can be found here.

For more information about the work of the Computational Chemistry Group please contact Paul Sherwood p.sherwood@dl.ac.uk.

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