Release notes for DoD-TBMD version 1.0

Dear all,

we would like to inform you that version 1.0 of DoD-TBMD (the DoD
Tight-Binding Molecular-Dynamics simulation code) is now available. 
For more details: http://cst-www.nrl.navy.mil/users/mehl/tbmd

About DoD-TBMD V1.0:
-------------------

DoD-TBMD is a code for doing molecular dynamics simulations on massively
parallel computers. 

The main feature of V1.0 is the support for k-points. It is now possible
to do molecular-dynamics simulations with more than one k-point while 
earlier versions supported only the gamma-point. 

Here is a summary of new additions/improvements:

   * multiple k-points and gamma-point versions.
   * Computation of the stress tensor.
   * Simple self-consistent scheme.
   * Computation of local atomic charges and energies.
   * Simplified installation process for supported platforms.
   * Various minor bug fixes.

Getting the code:
-----------------

Access to the code is password protected. If you are interested 
in using our code please fill out the form at:

	http://www.arl.hpc.mil/PET/cta/ccm/software/forms/tbmdreg.html

and follow the instructions given at:

	http://cst-www.nrl.navy.mil/users/mehl/tbmd/install.html

Supported platforms:
--------------------

The DoD-TBMD code has been developed to run on the various parallel
computers of the DoD. We officially support the following platforms:

  * IBM SP2 at the Aeronautical Systems Center (ASC)
  * SGI Origin 2000 at the Army Research Lab (ARL) and at the ASC

However the code has also been successfully compiled and run on the
following platforms (computer and center):

 MPI version:
   * IBM SP2 (at ASC, OSC, SDSC)
   * SGI Origin 2000 (at ASC, ARL, NCSA)
   * Cray T3E (at OSC, NAVO, SDSC, NERSC)

 Serial version:
   * IBM RS/6000
   * SGI workstations
   * Linux, f90 NAG compiler, Absoft f90 compiler,
   * DEC-alpha, f90 NAG compiler (NOT the DEC f90 compiler!)

Limitations:
------------

The most important limitations of this version are:

  * k-points are only supported with diagonalization.
  * the KPM and UCG minimization modes work only with
    the gamma-point version of the code.

Known problems:
---------------

  * Relaxation of ionic coordinates using CG minimization can fail
    if the stopping criterion (i.e. residual energy/forces)
    are unreasonably small. We found the defaults values to be
    conservative but adequate in most cases.

  * With non-orthogonal TB models it can happen that the overlap
    matrix becomes non-definite positive. If this happens the
    ScaLAPACK diagonalization routine will fail and the program
    will stop. We stress that is a problem with some TB models 
    _not_ the code itself, so there is little we can do on our
    side to solve this.

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 DoD-TBMD we would
appreciate hearing from you. However before you contact us, please 
try to make sure your problem is a bug by following these 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.

Acknowledgments:
----------------

DoD-TBMD is a code for doing molecular dynamics simulations on massively
parallel computers. It was developed under the auspices of the DoD HPCMO 
as a part of the Computational Chemistry and Materials Science (CCM) CTA's 
contribution to the Common HPC Software Support Initiative (CHSSI). 

DoD-TBMD is part of the CHHSI CCM-3 project entitled DoD-Parallel
Tight-Binding Molecular Dynamics (http://cst-www.nrl.navy.mil/bind/dodtb/) 
in collaboration with Dr. Papaconstantopoulos and Dr. Mehl at the Naval 
Research Laboratory.

Disclaimer:
-----------

The software described above is available freely on an "as is" basis
(see the disclaimer below). The distribution and use of the code,
including both source and binaries, is free of any renumeration. Users
are requested to acknowledge use of these codes in any resulting
publications or reports.

The DoD Tight-Binding group is happy to provide help in the use of
these codes via our web pages, the CCM workshops and via e-mail. More
substantial help, including requests for the development of additional
or more accurate parameters, can be arranged as part of a
collaboration.

This software and any accompanying documentation are released "as is."
The U.S. Government makes no warranty of any kind, expressed or
implied, concerning this software and any accompanying documentation,
including without limitation, any warranties of merchantability or
fitness for a particular purpose. In no event will the U.S. Government
be liable for any damages, including any lost profits, lost savings,
or other incidental or consequential damages arising out of the use,
or inability of use, of this software or any accompanying
documentation, even if informed in advance of the possibility of such
damages.

Mailing list:
-------------

Finally if you wish to receive information about future releases, bug
fixes or addition to DoD-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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