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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.