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John Matrow  [Remove spaces from John . Matrow @ wichita . edu] (bio) located at 011 Jabara Hall.

Gaussian 03

Gaussian 03 Online Manual

☞Note: GAUSS_SCRDIR is required!

Ready for users on zeus

Replace X where X is the number of processors
 Make sure %NProcShared=X is in your input file
You can allocate up to %Mem=XGB in your input file

#!/bin/csh
 #PBS -q para -l nodes=zeus -l ncpus=X
 source /apps/Gaussian/set_g03.csh
 cd /user/jmatrow/problemdir
 mkdir $GAUSS_SCRDIR
 g03 < h2o.com > h2o.out
 rm –rf $GAUSS_SCRDIR

Ready for users on notus

1) You can allocate up to %Mem=2GB in your input file

#!/bin/csh
 #PBS -q para -l nodes=1:notusall:ppn=2
 source /apps/Gaussian/set_g03.csh
 cd /user/jmatrow/problemdir
 mkdir $GAUSS_SCRDIR
 g03 < h2o.com > h2o.out
 rm –rf $GAUSS_SCRDIR

Ready for users on boreas

1) Replace X and Y where X is the number of processors and Y is X divided by 2
2) Make sure %NProcLinda=Y is in your input file
3) Make sure %NProcShared=2 is in your input file
3) You can allocate up to %Mem=XGB in your input file

#!/bin/csh
 #PBS -q para -l nodes=Y:boreasall:ppn=2
 source /apps/Gaussian/set_g03.csh
 cd /user/jmatrow/problemdir
 mkdir $GAUSS_SCRDIR
 g03 < h2o.com > h2o.out
 rm –rf $GAUSS_SCRDIR