Gamess (US)

Citing GAMESS papers

It is essential that you read the GAMESS manual thoroughly to properly reference the papers specified in the instructions. All publications using gamess should cite at least the following paper:

@Article{GAMESS,
   author={M.W.Schmidt and K.K.Baldridge and J.A.Boatz and S.T.Elbert and
             M.S.Gordon and J.J.Jensen and S.Koseki and N.Matsunaga and
             K.A.Nguyen and S.Su and T.L.Windus and M.Dupuis and J.A.Montgomery},
   journal={J.~Comput.~Chem.},
   volume=14,
   pages={1347},
   year=1993,
   comment={The GAMESS program}}

Running  Gamess (US) at PDC

Gamess also known as Gamess (US) is an ab initio quantum chemistry package.

To see what versions of Gamess are available on each machine use the command

module avail gamess

Running on Lindgren

 To run on Lindgren you need to first load the gamess module then use the rungms command to start the program. e.g.

module load gamess/101001
rungms exam01 01 48

Where in this example

exam01 is the name of the input file (in this case exam01.inp)

is the name of the gamess exectuable to use (should always be 01)

48 is the number of cores to use

If the rungms command is typed on the command line the job will be started on the interactive nodes. If not enough interactive nodes are currently available then a simple first in first out queue is used.

 Example Job script

#PBS -N myjob

# 23 hour wall-clock time will be given to this job
#PBS -l walltime=23:00:00

# Number of MPI tasks.
#PBS -l mppwidth=96

#PBS -e error_file.e
#PBS -o output_file.o 

# Change to the work directory
cd $PBS_O_WORKDIR 

#enable modules within the batch system
. /opt/modules/default/etc/modules.sh 

#load the gamess module
module add gamess/101001

# Run gamess
rungms exam01 01 96

Note the number of MPI tasks must be set in two places. In the

#PBS -l mppwidth=96

line and in the

rungms exam01 01 96

line.