TURBOMOL runscript example

#!/bin/bash -l
#SBATCH --job-name=turbomole
#SBATCH --account=nnXXXXk
#SBATCH --time=1:00:00
#SBATCH --mem-per-cpu=1000MB
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=20
#SBATCH --mail-type=ALL
#SBATCH --partition=multinode

# For TURBOMOLE v7.2:
# --nodes           : scale by the size of the calculation
# --ntasks-per-node : always a singel task per node
# --cpus-per-task   : always full nodes

# load modules
module --quiet purge
module load TURBOMOLE/7.2

# TURBOMOLE needs this variable
export TURBOTMPDIR=/global/work/${USER}/${SLURM_JOBID}

# copy files to work
mkdir -p $workdir
cd $workdir
cp $submitdir/* $workdir

# set parallel environment

# run jobex calculation
dscf > dscf.out

# copy files back
mv * $submitdir

# clean up
rm -r $workdir

exit 0

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, load the notur module

$ 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.