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TURBOMOLE

TURBOMOLE is a program package for ab initio electronic structure calculations. TURBOMOLE has been specially designed for UNIX workstations and Linux PCs and efficiently exploits the capabilities of this type of hardware. TURBOMOLE consists of a series of modules; their use is facilitated by various tools.

General Information

Overview of Functionality

TURBOMOLE is a program package for ab initio electronic structure calculations. TURBOMOLE has been specially designed for UNIX workstations and Linux PCs and efficiently exploits the capabilities of this type of hardware. TURBOMOLE consists of a series of modules; their use is facilitated by various tools. More details can be found on the TURBOMOLE web page.

Versions and Platforms

Version Linux Cluster  SuperMIG
6.1 (Oct 2009)

X

(X)*
6.2 (Jun 2010)

X

(X)*
6.3 (Mar 2011)

X

X

*Not tested.

Usage conditions and Licensing

TURBOMOLE may only be used for academic and teaching purposes.

Running Turbomole

General information for using the module environment system at LRZ can  be found here. For creating and submitting batch jobs to the respective queueing system, please refer to the documentation of LoadLeveler (SuperMIG), SGE (Linux Cluster) and SLURM (Linux Cluster) on our webpages.

Serial Version

Before running any serial TURBOMOLE program, please load the serial module via:

  > module load turbomole

This will adjust the variables $TURBODIR and $PATH.

Parallel Version (mpi)

Please note that parallel runs are only considered to run in the batch queuing systems.

Before running any parallel TURBOMOLE program, please load the parallel module via:

  > module load turbomole/mpi

This will adjust the variables $TURBODIR, $PATH, $PARA_ARCH and $PARNODES.

$PARNODES will be set to the number of requested cores in the jobscript. If you want to use a (smaller) number of cores, please set $PARNODES to the number of cores you request, i.e.

   > export PARNODES=[nCores]

More information about how to set up parallel TURBOMOLE programs can be found in the TURBOMOLE documentation (see section "Parallel Runs").

To run parallel TURBOMOLE jobs on the SGE Linux Cluster and SuperMIG you need to configure a ssh-Key according to the description you find here.


Documentation

After the TURBOMOLE module is loaded the documentation DOK.ps or DOK.pdf can be found in the directory $TURBOMOLE_DOC. You may also check the TURBOMOLE Forum.


TmoleX

TmoleX provides a graphical user interface for TURBOMOLE starting version 6.0. It features e.g.:

  • Import and export of coordinates from/to different formats like xyz, cosmo, sdf, ml2, car, arc 
  • Graphical visualization of molecular structure, including movies of gradients and vibrational frequencies
  • Generation of molecular orbitals and automatic occupation 
  • Submitting jobs to queuing systems
  • Viewing results from Turbomole jobs

For further information (also on the option for a local client installation) check the webpage of COSMOlogic.

To use TmoleX please first load the TURBOMOLE module, after that the Java module

   > module load java

and then start TmoleX from command line with

   > TmoleX

A short introduction on usage of TmoleX may be found under $TMOLEXDOC/Tutorial-tmolex-2-0.pdf.

To submit jobs to the MPP_Myri Cluster please add these lines:

   . /etc/profile.d/modules.sh 
   module load turbomole[.mpi]/6.x
   cd $SGE_O_WORKDIR

Support

If you have any questions or problems with TURBOMOLE installed on LRZ platforms please contact LRZ HPC support.