Turbomole/Parallel

For running parallel Turobmole jobs, you need to load a different module.

module load turbomole/6.4.0_smp

or

module load turbomole/6.4.0_mpi

It is convenient to create a small runscript (run.tm) for parallel Turbomole jobs to set the necessary environment variables:

run.tm:

export PARNODES=X
export PARA_ARCH=SMP
export TURBOTMPDIR=$TMPDIR
jobex [Turbomole Parameter] > output.log)

Here X denotes the number of cores. For SMP jobs on Euler, this number should be between 1 and 24. It is important that when submitting a job, the -n option of bsub needs to be set to X too. You can then submit such a run script like shown below.

sbatch --ntasks=X [Slurm options] < run.tm

If you set the $TURBOTMPDIR variable, then it is important that you request some scratch space, when submitting your job.