TURBOMOL runscript example
TURBOMOL example on Stallo
The above runscript can be found on Stallo along with the necessary input files
to perform a simple DFT calculation. To get access to the examples directory,
$ module load notur $ cp -r /global/hds/software/notur/apprunex/TURBOMOLE .
From this directory you can submit the example script (you need to specify a valid account in the script first)
$ sbatch job_turbo.sh
The calculation should take less than 2 min, but may spend much more than this
in the queue. Verify that the output file
dscf.out ends with
**** dscf : all done ****
Please refer to the TURBOMOLE manual for how to setup different types of calculations.