Turbomole v6.3

TURBOMOLE is described as one of the fastest and most stable codes available for standard quantum chemical applications. Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all new methods and functionals, but to provide a fast and stable code which is able to treat molecules of industrial relevance at reasonable time and memory requirements.

This has been installed on behalf of a specific research group and access is limited to members of that group.

Accessing the software

To load the module:

$ module load apps/turbomole/v6.3

An example command to include in your job script:

export TURBOTMPDIR=/scratch/${USER}/output

  • set the environment variable PARNODES, which is used by turbomole programs to define the number of parallel processes required, to the number of cores requested in the job script.
  • set the environment variable TURBOTMPDIR to a directory that is local to the node for scratch files that are used by some of the turbomole programs. Specifying a scratch directory that is local to the node reduces the amount of traffic over the filestore network; the format of this variable ensures that the scratch directory is uniquely associated with the username and the job identifier.

Accessing Previous Versions

Wherever possible, previous versions of this application will be retained for continuity, especially for research projects that require a consistent version of the software throughout the project. Such versions, however, may be unsupported by IT Services or the applications vendor, and may be withdrawn at short or no notice if they can no longer run on the cluster - for example, essential operating system upgrades may be incompatible with old versions.

At present there are no previous versions of this application on the BlueBEAR service.

Known Problems & Limitations

  • The CPU usage reported at the end of a parallel job in the job output file appears to only account for the CPU usage on the node that is running the master process, and not the CPU used on any other nodes. Thus, for a job that uses 2 nodes as in the Examples of Use section, the reported CPU will be approximately half of the total CPU used by the job. Similarly, for a job that uses 4 nodes the reported CPU will be approximately a quarter of the total CPU used by the job. The walltime is reported correctly and this is the value that has to be specified in the job script.

Other Information

The Support Level for this application is An.

Visit the Turbomole website for more information regarding this application.

Last modified: 8 December 2017