TURBOMOLE: Program Package for ab initio Electronic Structure Calculations.
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.
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
To be added to this group, please contact
firstname.lastname@example.org and provide evidence of your eligibility to use TURBOMOLE.
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
#!/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.
TURBOMOLE 7.2.1 was installed as a binary installation using the
the module file is
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.