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/ksh
#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