Attention

SERVICE RISK: The Bessemer HPC cluster will be at risk from 9am on July 15th until 5pm on July 19th 2024

For further detail, please click this link.

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.