Attention
The ShARC HPC cluster was decommissioned on the 30th of November 2023 at 17:00. It is no longer possible for users to access that cluster.
TURBOMOLE
TURBOMOLE: Program Package for ab initio Electronic Structure Calculations.
Usage
TURBOMOLE 7.2 or 7.2.1 can be activated using the module files:
module load apps/turbomole/7.2/binary
module load apps/turbomole/7.2.1/binary
An example of a TURBOMOLE executable is jobex. Note: TURBOMOLE is configured on ShARC to use the serial and SMP executables (i.e. export PARA_ARCH=SMP).
Important note: Only licensed users of TURBOMOLE are entitled to use the code; refer to TURBOMOLE’s website for license details: http://www.turbomole-gmbh.com/how-to-buy.html. Access to TURBOMOLE on ShARC is restricted to members of the unix group turbomole.
To be added to this group, please contact research-it@sheffield.ac.uk and provide evidence of your eligibility to use TURBOMOLE.
Batch jobs
Users are encouraged to write their own batch submission scripts. The following is an example batch submission script, my_job.sh, to run ridft_smp and which is submitted to the queue by typing qsub my_job.sh.
#!/bin/bash
#$ -cwd
#$ -l h_rt=00:30:00
#$ -l rmem=2G
#$ -pe smp 4
module load apps/turbomole/7.2/binary
export TURBOTMPDIR=$TMPDIR
export PARNODES=4
ridft_smp > ridft_smp.out
The script requests 4 cores using the OpenMP parallel environment smp with a runtime of 30 mins and 2 GB of real memory per core. The TURBOMOLE input files are required to be in the directory where you run your job.
Installation notes
TURBOMOLE 7.2 was installed as a binary installation using the
install_turbomole.sh script;
the module file is
/usr/local/modulefiles/apps/turbomole/7.2/binary.
TURBOMOLE 7.2.1 was installed as a binary installation using the
install_turbomole_721.sh script;
the module file is
/usr/local/modulefiles/apps/turbomole/7.2.1/binary.
The TURBOMOLE 7.2 and 7.2.1 installations were tested by running the TTEST command in the $TURBODIR/TURBOTEST directory as part of the installation procedure.