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Gamess-UK

General
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.

Policy
The Gamess-UK quantum chemistry program is available to users at NSC under the condition that published work include citation of the program (see below) as well as citations to papers describing the implementation in cases when certain features of the code have been used.

Program citation
"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."

Manual
A manual is available on the official homepage .

Essentials
To run Gamess-UK one has to provide it with one input file called xxxx.in where xxxx is an arbitrarily chosen strings. When executing Gamess one types:

gamess < xxxx.in >& xxxx.out

As a result a file called xxxx.out will be produced. A sample of input and output files is found here .

Gamess-UK on SweGrid
To run Gamess-UK on SweGrid with use of 4 processors for 10 minutes, submit the xRSL script below (the submit command is: ngsub -f scriptname). The input file xxxx.in is assumed to be located in the submit directory, and the output file xxxx.out is stored on the SweGrid resource after the calculation has finished. The result files can be retrieved from the SweGrid resource in different ways. In this example, the output, punch, and dump files (in addition to log-files) are fetched with the command: ngget jobname. The punch (xxxx.pun) and dump (xxxx.ed3) files are used for analysis and restart purposes, respectively.

&(jobname="SC4H4")
 (runtimeenvironment="APPS/CHEM/GAMESS-UK-7.0-1.0")
 (count=4)
 (cputime="1 hours")
 (executable="SC4H4.in")
 (outputfiles=("xxxx.pun" "")("xxxx.ed3" ""))
 (stdin="SC4H4.in")
 (stdout="SC4H4.out")
 (stderr="stderr")
 (gmlog="gmlog")

Note:

  • Before submission can be done, you must acquire a valid token or proxy for SweGrid (the command to use is grid-proxy-init) [details].
  • The result files are kept on the SweGrid resource only for limited time only. Remember to retrieve result files [details].





Page last modified: 2006-08-17 10:21
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