Get Services >  High Performance Computing >  Application Software >  Gaussian

Gaussian 09 Linda Rev A.02

We are pleased to announce that Gaussian 09 Linda from Gaussian, Inc is available on atlas3, atlas4 and atlas5 clusters.

Users can submit Gaussian 09 Linda jobs through LSF to the above clusters via the g09_linda queue. To activate G09 Linda, use the g09linda command and include a statement "NprocLinda=4" (also 8 or 16) at the top of the Gaussian input file.  Place the input files and launch your jobs from the appropriate cluster temporary working space, /atlas3tmp, /atlas4tmp or /atlas5tmp.  The scratch file path will be automatically set. 

1. Indicate number of processors in G09 input file (for example, myjob.com):
%NprocLinda=4
2. For ease of job submission, prepare a script (for example, myjob):
#/bin/sh
#BSUB -q g09_linda
#BSUB -o myjob.eo
#BSUB -m atlas3cluster  (Note: if the jobs are submitted from /atlas4tmp and /atlas5tmp, change this to atlas4cluster and atlas5nodes respectively)
#BSUB -n 4
#BSUB -R span[ptile=1]
g09linda < myjob.com > myjob.out

The above script invokes the G09 Linda command, g09linda, with the input file myjob.com and output file myjob.out, to run on atlas3 cluster through queue g09_linda.  The standard output and errors are captured in myjob.eo.  Please specify the same number of processors (#BSUB –n) as in G09 input file (%NprocLinda).
3. Copy input files to appropriate cluster working space
cp  myjob.com /atlas3tmp/mydir (or /atlas4tmp/mydir on atlas4 cluster,  and /atlas5tmp/mydir on atlas5 cluster)
cd  /atlas3tmp/mydir
4. Submit job to LSF
bsub < myjob

User manual is available online at the Gaussian web pages.  Also note the technical information and release notes.

IMPORTANT:
Please carefully note the following terms of our Gaussian/GaussView academic license.  Your usage of Gaussian G09/G03/GaussView implies your acceptance/compliance:

1. Usage by NUS staff & students only, on servers within NUS campus.
2. The citation requirement: http://www.gaussian.com/g_tech/g_ur/m_citation.htm
3. No attempt is made to change the source code or reverse engineer the executables.

Please feedback problems to .

top