TURBOMOLE

quantum chemistry (ab initio, DFT)

Description

TURBOMOLE is a program package for electronic structure calculations. Methods include DFT, HF, MP2 and CC2. Properties both for ground and excited states can be obtained. TURBOMOLE has been designed for efficient study of large systems.

Version

Available versions are:

• TURBOMOLE  V6.3.1 is available on Vuori and Hippu
  
• TURBOMOLE V6.1 is available on Vuori, Murska  and Hippu
  

We encourage you to use the latest version

• New features and improvements for 6.3.1
  

Usage

In order to set the interactive TURBOMOLE environment  issue the  command:

module load turbomole/6.31 

If you want to use the TmoleX GUI on Vuori it is recommended to run it on a compute node

salloc -p interactive -n 1 -t 02:00:00 srun TmoleX

OpenBabel supports the TURBOMOLE coord format.  The babel environment is set by

module load openbabel

and  the program is called by 'babel'.  Do ' babel -H' for more information.

Parallel runs

The following modules have been parallelized:

• dscf, grad and mpgrad
• ridft and rdgrad (now also MARIJ-DFT)
• ricc2 (with gradients starting from 5.9)

As a rule of thumb:

• Large SCF and conventional DFT calculations, which are dominated by computation of ERIs and numerical integration, can effectively utilize up to 48 processors.
• Even for comparably large RI-DFT calculations it is seldom worth to use more than 24 processors, and often already 12 processors is the optimal choice. MARIJ-DFT scales even worse with the number of CPU's.

If you intend to run one of the parallel modules (or a geometry optimization with jobex including only these modules), prepare a batch job file for parallel jobs and submit it. The file and procedure differs depending on architecture.

Vuori and Murska

Sample job script  job-tm631-vuori.job for Vuori.
Submit the job with:

sbatch job-tm631-vuori.job

For disk I/O intensive jobs it's recommended to use the local disks on Vuori for scratch. 
Here  is a sample job script  job-tm631-vuori_tmp.job  on how to utilize the local disks on Vuori.


Sample job script  job-tm61-murska.job for Murska.
Submit the job with:

bsub < job-tm61-murska.job

Parallel NumForce runs

To obtain numerical vibrational spectra efficiently with the NumForce program, you can run the program in parallel. There is a slight difference to normal parallel runs, however, as you want to start many parallel single-CPU calculations. The following example scripts  for  Vuori and Murska  starts a parallel jobex calculation followed by a parallel NumForce calculation:

• jobex + NumForce job file job-tm631-vuoriNF.job
• jobex + NumForce job file job-tm61-murskaNF.job

Serial runs

If you want to use the serial modules, like aoforce, escf, etc., you have to submit a serial jobfile.

Vuori and Murska


Sample job files: job-tm631-vuori_serial.job,  job-tm61-murska_serial.job

Manual

• The manual is available in different formats:
  • PDF format (local copy)
  • HTML format (local copy)
    
  
  

Additional information

• Additional information can be found at the TURBOMOLE homepage
  

• A tutorial is available:
• Tutorial (PDF)
• Older version (5.9) complete with examples (tar.gz)
• Notes from the course "Molecular electronic excitations with Turbomole"
• PDF
  

• Notes from the course "Introduction to TURBOMOLE" are also available:
  • PDF
  • Postscript.
  The notes also give an introduction in how to visualize results using gOpenMol.
• TURBOMOLE 5.8 ja uudet ominaisuudet (PDF). From @CSC, 1/2006.
• Users forum is available for discussion:
• TURBOMOLE Forum      
  

How to Quote Usage of TURBOMOLE

Please quote the usage of the program package under consideration of the version number:
TURBOMOLE V6.3 2011, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from http://www.turbomole.com.

The main TM reference is:

R. Ahlrichs, M. Bär, M. Häser, H. Horn and C. Kölmel, "Electronic structure calculations on workstation computers: the program system TURBOMOLE", Chem. Phys. Lett.162 (1989) 165–169.

The output headers of TURBOMOLE modules include the method specific relevant papers. Additionally (but not alternatively), the version should be indicated, e.g., TURBOMOLE V6.3.

Contacts

Please contact Nino Runeberg for further information.