# The TURBOMOLE program system¶

Information regarding the quantum chemistry program system TURBOMOLE.

## General Information¶

### Description¶

TURBOMOLE is a quantum chemical program package, initially developed in the group of Prof. Dr. Reinhart Ahlrichs at the University of Karlsruhe and at the Forschungszentrum Karlsruhe. In 2007, the TURBOMOLE GmbH (Ltd) was founded by the main developers of the program, and the company took over the responsibility for the coordination of the scientific development of the program, to which it holds all copy and intellectual property rights.

### Online info from vendor¶

Sigma2 holds a national TURBOMOLE license covering all computing centers in Norway.

### Citation¶

When publishing results obtained with this software, please check with the developers web page in order to find the correct citation(s).

## TURBOMOLE on Stallo¶

### Usage¶

To see which versions of TURBOMOLE are available

$module avail turbomole  Note that the latest (as of May 2018) version 7.2 comes in three different parallelization variants • TURBOMOLE/7.2 • TURBOMOLE/7.2.mpi • TURBOMOLE/7.2.smp where the latter two correspond to the old separation between distributed memory (mpi) and shared memory (smp) implementations that some users may know from previous versions of the program. We recommend, however, to use the new hybrid parallelization scheme (new in v7.2) provided by the TURBOMOLE/7.2 module. In order to run efficiently in hybrid parallel the SLURM setup must be correct by specifying CPUs rather than tasks per node #SBATCH --nodes=2 #SBATCH --ntasks-per-node=1 #SBATCH --cpus-per-task=20  i.e. do NOT specify --ntasks=40. Also, some environment variables must be set in the run script export TURBOTMPDIR=/global/work/${USER}/${SLURM_JOBID} export PARNODES=${SLURM_NTASKS}

NOTE: We have found that the hybrid program (v7.2) runs efficiently only if full nodes are used, e.i. you should always ask for --cpus-per-node=20, and scale the number of nodes by the size of the calculation.