Guassian

Version: 

9-a.02

3-c.02

Usage: 

General notes:

We are working on a script to make running a G98 job much easier. In the meantime, you need to be careful how you use it. A sample PBS script is included below along with information about how to use PBS and G98.

To get started with g98, add the following softenv key to your .soft file:

@all-g98

Place it after the @default line in the file and do a 'resoft' before submitting your job to PBS. This macro includes the atlas, acroread, pgi and g98 softenv keys.

There are several critical issues that must be addressed prior to submitting your job:

g98 requires the use of a csh variant. Unfortunately, setting the shell in the pbs job script is not good enough. Your default shell must be a csh variant (most likely /bin/tcsh).
the set of actual nodes to be used is undetermined at job submission time. This means that you cannot use the standard .tsnet.config file to give g98 the list of nodes to use. Instead, you can set the GAUSS_LFLAGS environment variable to the nodefile automatically generated by PBS on job start. See the section in the sample PBS script for the nodelist, nn, and GAUSS_LFAGS calculatons.
the number of requested nodes must be one more than the number of desired worker nodes. In addition, a %nprocl= line setting the number of worker nodes needs to be in the input deck (the .com file). See the section in the sample PBS script that puts the correct nprocl line in a temporary file and then adds the .com file to that file and uses that as input to g98.
to correctly run a g98 parallel job, you must use g98l instead of g98. See the section in the sample PBS script that starts g98l with the temporary file.

PBS job script sample

#!/bin/tcsh
#PBS -N simple-g98

set runfile = run-$$.com

set nodelist = `cat $PBS_NODEFILE`
set nn = $#nodelist
set nn = `expr $nn - 1`
echo "number of worker nodes: $nn"

echo "%nprocl=$nn" > $runfile
cat ~/g98/input.com >> $runfile

echo "new input deck: "
cat $runfile

setenv GAUSS_LFLAGS "-nodefile $PBS_NODEFILE"
echo "GAUSS_LFLAGS: $GAUSS_LFLAGS"

g98l $runfile

Software Type: 
Chemistry Applications
Summary: 
Gaussian 09 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 09 is licensed for a wide variety of computer systems. All versions of Gaussian 09 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.
Status: 
Installed and Supported