Gaussian Test Jobs

From UGP-Wiki

[edit] Gaussian Parallel

gaussian-parallel.com is an input file to test Gaussian parallel jobs. It looks like this:

%nproclinda=2
#P TEST 3-21G SCFDM

Gaussian Test Job 03
STEEPEST DESCENT SCF 3-21G//3-21G ETHYLENE

0,1
C
C,1,CC
H,1,CH,2,HCC
H,1,CH,2,HCC,3,180.,0
H,2,CH,1,HCC,3,180.,0
H,2,CH,1,HCC,4,180.,0

CC=1.31477
CH=1.07363
HCC=121.8867

To test using this job:

1. Use the Data Manager to copy it to the cluster on which you will run it.
2. Select "Applications" under the "Job Services" tab.
3. Select Gaussian03-Parallel under the cluster name from the frame on the left side of the page.
4. Fill in the Applications form as follows:
   1. Enter the input file name gaussian-parallel.com in the text field labeled "Arguments:".
   2. If gaussian-parallel.com is not in your home directory, enter in the text field labeled "Directory:" either the full pathname of the directory containing gaussian-parallel.com or a path relatative to your home directory.
   3. Enter 2 for the "Number of processors:".
   4. Click the "Submit Job" button.

The output file gaussian-parallel.log, created by the job, will be placed in the directory you specified or in your home directory if you left the "Directory:" text field blank. The standard output files stdout and stderr will not be created.

[edit] Gaussian Serial

gaussian-serial.com is an input file to test Gaussian serial jobs. It looks like this:

#HF/6-31G

Water with Cartesian

0 1
O1 0.0 0.0 0.0
H2 0.0 0.0 1.0
H3 1.0 0.0 0.0

To test using this job:

1. Use the Data Manager to copy it to the cluster on which you will run it.
2. Select "Applications" under the "Job Services" tab.
3. Select Gaussian03-Serial under the cluster name from the frame on the left side of the page.
4. Fill in the Applications form as follows:
   1. Enter the input file name gaussian-serial.com in the text field labeled "Arguments:".
   2. If gaussian-serial.com is not in your home directory, enter in the text field labeled "Directory:" either the full pathname of the directory containing gaussian-parallel.com or a path relatative to your home directory.
   3. Click the "Submit Job" button.

The output file gaussian-serial.log, created by the job, will be placed in the directory you specified or in your home directory if you left the "Directory:" text field blank. The standard output files stdout and stderr will not be created.