Guassian 09 – Tesla Cluster

Running jobs on Tesla Cluster


G09 software can be used only in parallel mode on the tesla cluster.

Environmental set up for Tesla1:

The Gaussian 09 system includes paths and initialization files to set up user environment for running the program. The paths to be set are

  • The variable g09root must be set to the installation directory of gaussian 09.
    setenv g09root /home/pkg/lic/g09/amd64bash/ksh:
    export g09root=/home/pkg/lic/g09/amd64sh:
    g09root=/home/pkg/lic/g09/amd64; export g09root
    •  Initialization files to be set up:

source /home/pkg/lic/g09/amd64/g09/bsd/g09.login

. /home/pkg/lic/g09/amd64/g09/bsd/g09.profile


    • Setting scratch directory for G09 runs using GAUSS_SCRDIR environmental variable
      This should be set to the base directory where scratch files are to be stored.

setenv GAUSS_SCRDIR /global/utemp/loginid
setenv GAUSS_SCRDIR /home/localscratch/loginid

export GAUSS_SCRDIR= /global/utemp/loginid
export GAUSS_SCRDIR= /home/localscratch/loginid

GAUSS_SCRDIR= /global/utemp/loginid;
GAUSS_SCRDIR= /home/localscratch/loginid ;
where, loginid is your login id.

  1. Once your job is complete remove all temporary files created by your job in /tmp or /global/utemp/loginid.
  2. Files in /home/localscratch/loginid older than 7 days are removed automatic
  3. Number of processors to be used:
The Gaussian 09 on the Tesla cluster, supports parallel processing. You may specify the default number of processors to use in the Default.Route file in your current working directory. For example the following command sets the default number of processors to 4:
-P- 4
To override the default no of processors the following command should be used as the first line in your input file.
The above command sets the number of processors to be used to 8
Note: Whatever number of processors is mentioned in the Default.Route file or using the %nproc directive in the input file, that number should also be specified in the PBS command file using the ncpus directive.
  • Running Gaussian 09 jobs in batch mode:
To run the Gaussian 09 jobs in batch mode set up the environment as above,
create a PBS command file as follows:
#PBS -l ncpus=14
#PBS -S /bin/csh
g09 < /home/localscratch/seccom/ >

where is the input file to Gaussian 09

Software documentation:

Gaussian 09 links /help

Report problems to:

For any problems with respect to G09 software send email to or contact system administrators at #103, SERC.