Batch Job Script in Steele

RE: Batch Job Script in Steele

2012-01-18T21:38:25Z

Hi Kim,

Thank you for your answer.

I usually can run Gaussian Jobs on Steele if I directly submit "subg09 xxx.com -A TG .xxx -l ..." instead of the script, but I want to run long jobs now, then I want to do all right ( run it in the standby queue, use the scratch directory for the calculations... etc) . So I think we are all right with the license and everything else related. I will submit a ticket as you suggested.

Best,

Lea Vears

RE: Batch Job Script in Steele

2012-01-18T21:17:20Z

Normally I would suggest you submit a ticket to the XSEDE help desk on this issue as we have people at Purdue that can provide examples on how to run Gaussian, however, unless you are installing your own copy of Gaussian and have your own license that allows you to run on Steele, non Purdue users are not allowed to use the Purdue Gaussian software and license due to the license restrictions.

XSEDE users can use other non-licensed, free, or open source software pre-installed on Steele or the Condor Pool but most, if not all, of the 3rd party licensed software we have installed is for use by local Purdue users only.

Steele is a "community" cluster where XSEDE users share the resource with local Purdue users. Not all software and resources installed on Steele are available to XSEDE users.

If I remember correctly, there are a few XSEDE sites that do have a Gaussian license that is available for use by XSEDE users. You would want to verify this but I believe it is available on Blacklight and maybe Trestles.

Hope this helps (I can't do anything about the license situation except to offer possible alternatives)....

Best regards,

Kim Dillman

Batch Job Script in Steele

2012-01-18T20:40:07Z

Hi,

I'm new in XSEDE and I am not an "expert" in Unix. I am trying to run a script but I haven't succeed. I simplified as much as possible, with a simple example, but it still does not work. I am using Gaussian09 @ Steele, and when I put the inout file to run directly, that means without the batch job script, but directly on the screen, it does work.

--> Here it is the script:

#!/bin/csh
#PBS -N test_k_9
#PBS -l ncpus=1
#PBS -l walltime=00:02:00
#PBS -j oe
#PBS -q standby
#PBS -o test_k_9.out
#PBS -e test_k_9.err
#PBS -V
cd $PBS_O_WORKDIR
module load gaussian09/B.01
subg09 qs

---> Here the input file qs.com:

#T RHF/6-31G(d) Test

Water HF Energy

0 1
O -0.464 0.177 0.0
H -0.464 1.137 0.0
H 0.441 -0.143 0.0

---> and the error:
Warning: no access to tty (Bad file descriptor).
Thus no job control in this shell.
/var/spool/PBS/mom_priv/jobs/4148143.steele-adm.rcac.purdue.edu.SC: Command not found.

Could you give me some help?

Thanks in advance,

Lea Veras