GAMESS-UK-8.0

Popular high performance computational chemistry package, see http://www.cse.scitech.ac.uk/ccg/software/gamess-uk/ .

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:

(1) 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.

The full version of the code is available for free to UK academics, although there is usually only a nominal fee to be paid for academic users outside the U.K. There is a "site" license. Information on the different licences available for users both inside and outside the U.K. can be found from external link: http://www.cfs.dl.ac.uk/licences/index.shtml .

A sample job submission script is as follows:

#BSUB -J GAMESS-UK
#BSUB -o stdout.%J.txt
#BSUB -e stderr.%J.txt
#BSUB -R "span[ptile=12]"
#BSUB -n 24

cd $LS_SUBCWD

# Load modules
source /etc/profile.d/modules.sh
module load gamess

# execute GAMESS
mpirun -np 24 gamess-uk < niph32.in > niph32.out