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ICHEC Software

Information about software packages installed on the ICHEC systems.

Turbomole

Versions Installed

Stokes: 5.10

Description

TURBOMOLE is a powerful Quantum Chemistry (QC) program package, developed at the group of Prof. Ahlrichs at the University of Karlsruhe, covering a wide range of research areas from both academia and industry. The philosophy behind the development of the code was, and still is, its usefulness for applications:

"Applications to molecules with more than 100 atoms -of all kinds- are mainly carried out in connection with experiments to check, correct and to predict properties of molecules and their existence." (Prof. Ahlrichs)

License

N/A.

Benchmarks

N/A.

Additional Notes

To use TURBOMOLE load a turbomole module. To use the non default version specify the module name in full. It will set TURBODIR and add the relevant TURBOMOLE directories for parallel MPI usage to your PATH.

module load turbomole module load turbomole/5.9.1

There is a second module called turbomole-serial for serial usage. These two TURBOMOLE modules conflict with each other so only one can be loaded at a time.

module load turbomole-serial module load turbomole-serial/5.9.1

To run Turbomole in parallel (8 processors), the following should be included in the PBS script before TURBOMOLE is called:

export PARNODES=7
export PARA_ARCH=MPI

Further information can be obtained at www.turbomole.com.

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