Gaussian 09

Gaussian 09 Online Manual

Note: GAUSS_SCRDIR is required!

Ready for users on athena

Replace X where X is the number of processors
Make sure %NProcShared=X is in your input file

#!/bin/csh
#PBS -q para -l select=1:ncpus=
X:athena=True:mpiprocs=X
cd /user/m747g263/problemdir
source /apps/Gaussian/set_g09.csh
mkdir $GAUSS_SCRDIR
g09 < h2o.com > h2o.out
rm -rf $GAUSS_SCRDIR

Multinode execution using LINDA

Replace X where X is the number of processors on a single node
Note that X is usually greater than 16
Replace Y where Y is the number of nodes
Make sure %NProcShared=X is in your input file
Note that the source command MUST follow the cd command

#!/bin/csh
#PBS -q para -l select=
Y:ncpus=X:athena=True:mpiprocs=X
cd /user/m747g263/problemdir
source /apps/Gaussian/set_g09.csh
mkdir $GAUSS_SCRDIR
g09 < h2o.com > h2o.out
rm -rf $GAUSS_SCRDIR