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

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