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