Tight-Binding Molecular Dynamics

The new version of the TBMD (for Tight-Binding Molecular Dynamics) code is now available. This is TBMD version 0.8 beta.

This version has several new additions/improvements:

We have also updated the user guide (UG) and tried to clarify the installation instructions. A PostScript version of the UG is also available.

Getting the code:

To download the code please follow the instructions given at the URL:
http://soliton.eng.ohio-state.edu/~florian/tbmd/guide/install.html

The code can be found at the URL:
http://soliton.eng.ohio-state.edu/~florian/tbmd/code/
which is protected by a password. If you are interested in using our code please contact us at kirchhoff.5@osu.edu. Provided you agree to a few conditions we will give you the information you need to get the code.

Supported platforms:

The serial version has been successfully compiled and run on the following platforms:

The parallel MPI version has been successfully compiled and run on the following platforms:

The only other platform we have tried and failed to compile the code on is the DEC Alpha due to very large memory requirements of the f90 compiler (DIGITAL Fortran 90 V5.0-492). We contacted DEC about this problem but without success (a newer version might help).

Limitations:

The most important limitations of this version are:

Known problems:

Bug reports:

Although we are trying hard to find bugs in the code we can't find them all. So should you find a bug while running TBMD we would appreciate hearing from you. However before you contact us, please try to make sure this is a bug and if it is attempt to locate the problem using a few simple steps:

  1. Check ERRTBMD for any error messages.
  2. ) Examine OUTTBMD for any anomalies.
  3. Try to locate in which routine the problem is by turning tracing on (set debug = 1 in INTBMD).

Once you located the problem please send us a proper bug report via e-mail (kirchhoff.5@osu.edu). Please include a full description of the problem plus a specification on which machine (f90 version, + OS version) the problem was encountered. In addition please also include all required input files and important output files and error messages so we can understand what is going on and have a chance to fix the problem.

Mailing list:

Finally if you wish to receive information about future releases, bug fixes or addition to TBMD, we encourage you to add your address to the TBMD mailing list. The fact that you received this e-mail doesn't mean you are on this list. If you want your address to be added to or removed from our list please send your request to Gerald Lushington from the Ohio Supercomputer Center at gerald@osc.edu.


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| Postdoctoral Researcher    | Office : Caldwell Lab 376    |
| Electrical Engineering     | E-mail : kirchhoff.5@osu.edu |
| 2015 Neil Avenue           | Phone  : (614) 292-4557/8003 |
| Ohio State University      | Fax    : (614) 292-7596      |
| Columbus, OH-43210, USA    |                              |
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Your comments and suggestions are appreciated.

To cite this page:
Tight-Binding Molecular Dynamics
<http://www.physics.ohio-state.edu>
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Edited by: wilkins@mps.ohio-state.edu on