Turbomole Installation and ENV Setup

Extract the tar.gz file downloaded from 3DS website

tar -xvf filename.tar.gz

This should create a TURBOMOLE directory

Recommended to install on non-root directory or in user directory or all user accessible directory with write access.

TURBOMOLE Linux Command-line mode

Please include the following lines in the .bashrc or.profile files of the linux user for command-line based Turbomole installation.

export TURBODIR=<path of Turbomole extracted>/TURBOMOLE

source $TURBODIR/Config_turbo_env

#export PARNODES=20 

#export PARA_ARCH=MPI

PATH=$PATH:$TURBODIR/scripts

PATH=$PATH:$TURBODIR/bin/‘sysname’

Highlighted text are custom/user based parameters. PARNODES to mention CPU limit and PARA_ARCH is MPI or OMP or SMP modes. For Single machines, these are not required.

License Generation for TURBOMOLE

Please go the installation directory of TURBOMOLE and then LICENSE directory

~/TURBOMOLE/LICENSE

You will find a file ‘get_node_info’

Please run ‘./get_node_info > machineinfo.txt

machineinfo.txt file content 

OR

Share the physical address or MAC address of all network cards in the machine

Please email the machineinfo file to [email protected] to get the license file.

License Installation for TURBOMOLE

Once you receive the license file through email, please download it in linux OS and extract the file.

Please place the license.txt file in ~/TURBOMOLE/LICENSE directory.

Run ‘dscf’ and check if it displays the user data and expiry date of the license.

If you have any further questions or queries please free to contact us

Zastra Innovations

[email protected]

2022 (C)