TURBOMOLE...

How to use

To use turbomole, load the turbomole module with the command

$ module load turbomole/7.2

For more details on using modules see our software applications guide.

Here is an example of running a turbomole input deck under the PBS queueing system. The jobscript is called turbomole_job.sh and will run an input deck on 2 processors requiring 1 GiB of memory, and 2 GiB of scratch area for integrals and temporary files. Turbomole consists of a number of PROGRAM binaries of which ridft rdgrad dscf grad mpgrad ricc2 can be run using parallel MPI, and dscf ricc2 run using parallel SMP.

To use the parallel MPI version the PARA_ARCH environment variable must be set to MPI; to use the parallel SMP version the PARA_ARCH environment variable must be set to SMP.

Since Turbomole 7 ridft rdgrad no longer runs under parallel MPI and needs PARA_ARCH=SMP and TM_PAR_FORK=on.

#!/bin/bash
 
#PBS -l ncpus=2
#PBS -l walltime=24:00:00
#PBS -l mem=1Gb
#PBS -l jobfs=2gb
#PBS -l software=turbomole
#PBS -l wd
 
export PARA_ARCH=SMP
 
# Load module, always specify version number.
module load turbomole/7.2.1
 
# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`
 
PROGRAM > OUTPUT

To submit the job to the PBS queueing system, issue the command

$ qsub turbomole_job.sh

Licence

The Turbomole licence is for a compute centre serving nationwide universities. If you are a member of an Australian university and would like to use Turbomole please request membership of the Turbomole software group.

Authors: Yue Sun, Andrey Bliznyuk, Mohsin Ali