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}
workdir=${TURBOTMPDIR}
submitdir=${SLURM_SUBMIT_DIR}
# copy files to work
mkdir -p $workdir
cd $workdir
cp $submitdir/* $workdir
# set parallel environment
export PARNODES=${SLURM_NTASKS}
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
# 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.