Turbomole

TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry algorithms. It is developed at the group of Prof. Reinhart Ahlrichs at the University of Karlsruhe.

Availability and Restrictions

The versions currently available at OSC are:

VERSION OAKLEY Owens notes
6.3.1 serial X   Default version on Oakley prior to 09/15/2015
parallel X   Default version on Oakley prior to 09/15/2015
6.4 serial X    
parallel X    
6.5 serial X*    
parallel X*    
7.0.1 serial X    
parallel X    
7.1 serial   X*  
  parallel   X*  
*: Current default version

You can use module avail turbomole  to view available modules for a given machine. Feel free to contact OSC Help if you need other versions for your work.

Access for Academic Users

Use of Turbomole for academic purposes requires validation. In order to obtain validation, please contact OSC Help for further instruction. 

Usage

Usage on Oakley

Set-up on Oakley

To load the default version of Turbomole module on Oakley, use  module load turbomole  for both serial and parallel programs. To select a particular software version, use   module load turbomole/version . For example, use  module load turbomole/6.4   to load Turbomole version 6.4 for both serial and parallel programs on Oakley. 

Using Turbomole on Oakley

To execute a turbomole program:

module load turbomole
<turbomole command>

Batch Usage on Oakley

When you log into oakley.osc.edu you are actually logged into a linux box referred to as the login node. To gain access to the mutiple processors in the computing environment, you must submit your job to the batch system for execution. Batch jobs can request mutiple nodes/cores and compute time up to the limits of the OSC systems. Refer to Queues and Reservations and Batch Limit Rules for more info.  Batch jobs run on the compute nodes of the system and not on the login node. It is desirable for big problems since more resources can be used.

Interactive Batch Session

For an interactive batch session one can run the following command:

qsub -I -l nodes=1:ppn=12 -l walltime=00:20:00

which requests one core ( -l nodes=1:ppn=12 ), for a walltime of 20 minutes ( -l walltime=00:20:00 ). You may adjust the numbers per your need.

Usage on Owens

Set-up on Owens

To load the default version of Turbomole module on Owens, use  module load turbomole  for both serial and parallel programs. To select a particular software version, use   module load turbomole/version . For example, use  module load turbomole/7.1   to load Turbomole version 7.1 for both serial and parallel programs on Owens. 

Using Turbomole on Owens

To execute a turbomole program:

module load turbomole
<turbomole command>

Batch Usage on Owens

When you log into owens.osc.edu you are actually logged into a linux box referred to as the login node. To gain access to the mutiple processors in the computing environment, you must submit your job to the batch system for execution. Batch jobs can request mutiple nodes/cores and compute time up to the limits of the OSC systems. Refer to Queues and Reservations and Batch Limit Rules for more info.  Batch jobs run on the compute nodes of the system and not on the login node. It is desirable for big problems since more resources can be used.

Interactive Batch Session

For an interactive batch session one can run the following command:

qsub -I -l nodes=1:ppn=28 -l walltime=00:20:00

which requests 28 cores ( -l nodes=1:ppn=28 ), for a walltime of 20 minutes ( -l walltime=00:20:00 ). You may adjust the numbers per your need.

Further Reading

Supercomputer: 
Service: