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howto:gaussian

Gaussian at CHPC

Gaussian can be run over single nodes or more than one node (see examples below), with an example input file below these.

Easy Gaussian09 PBS creation and submission

Execute qg09_D01 or qg09_E01 This script handles PBS setup and submission. Also takes care of jobs running over more than one node with LINDA and does cleanup of temporary GAU files when job is completed/killed. Examples of these scripts are provided below.

            EXAMPLE1
Enter project name/shortname
CHEM0100
Enter input file (with .com or .gjf extension)
test.gjf
Enter number of nodes on which to run job
1
Enter total walltime (hour:minute)
2:00
Enter email address
testing@gmail.com
Generated pbs file for test
Do you wish to submit job to cluster (y/n)
y
  EXAMPLE2 [PLEASE TAKE NOTE OF EMPTY SPACES]
Enter project name/shortname
CHEM0100
Enter input file (with .com or .gjf extension)
test.gjf
Enter number of nodes on which to run job

Enter total walltime (hour:minute)

Enter email address
testing@gmail.com
Generated pbs file for test
Do you wish to submit job to cluster (y/n)
y

Easy Gaussian16 PBS creation and submission

Execute qg16_A03 This script handles PBS setup and submission. Also takes care of jobs running over more than one node with LINDA and does cleanup of temporary GAU files when job is completed/killed. Examples of these scripts are provided below.

            EXAMPLE1
Enter project name/shortname
CHEM0100
Enter input file (with .com or .gjf extension)
test.gjf
Enter number of nodes on which to run job
1
Enter total walltime (hour:minute)
2:00
Enter email address
testing@gmail.com
Generated pbs file for test
Do you wish to submit job to cluster (y/n)
y
  EXAMPLE2 [PLEASE TAKE NOTE OF EMPTY SPACES]
Enter project name/shortname
CHEM0100
Enter input file (with .com or .gjf extension)
test.gjf
Enter number of nodes on which to run job

Enter total walltime (hour:minute)

Enter email address
testing@gmail.com
Generated pbs file for test
Do you wish to submit job to cluster (y/n)
y
/var/www/wiki/data/pages/howto/gaussian.txt · Last modified: 2017/01/30 08:58 by kgovender