This is an old revision of the document!


Turbomole

Turbomole consists of several sub programs, and many of those are available in differently parallelized versions. The following script uses dscf as an example and is meant as a template for MPI parallelized executables:

#!/bin/sh
#SBATCH -p medium
#SBATCH -n 40
#SBATCH -t 10:00

module purge
module load TURBOMOLE/7.1.1

#NUMBER_OF_NODES=`echo ${LSB_HOSTS} | wc -w`
NUMBER_OF_NODES=${SLURM_JOB_NUM_NODES}

if (( $NUMBER_OF_NODES > 1 )); then
    export PARA_ARCH=MPI
    export PATH=$TURBODIR/mpirun_scripts/`sysname`/PMPI/bin:$TURBODIR/bin/`sysname`:$PATH
fi

if [ "$PARA_ARCH" = "MPI" ]; then
    pam -g 2 `which mpirun` -lsb_hosts `which dscf_mpi`
else
    `which dscf`
fi 


It runs the MPI version of dscf in queue mpi using 40 processors for 10 minutes. Save it, for example as myjob.job, and submit it with:

sbatch myjob.job


In order to use the interactive setup tools for Turbomole you need to load the corresponding module in your session:

module load TURBOMOLE/7.1.1


Scientific Computing

This website uses cookies. By using the website, you agree with storing cookies on your computer. Also you acknowledge that you have read and understand our Privacy Policy. If you do not agree leave the website.More information about cookies