[DFTB-Plus-User] Troubles in autotest2

Balint Aradi balint.aradi at bccms.uni-bremen.de
Wed Oct 10 12:11:43 CEST 2007


Dear Prof. Azevedo,

> I have compiled the code dftb+1.0.1, it looks like that everything is ok.
> But, I have tried to run the script autotest2 to test my compilation.
> The results that I have obtained are showed bellow:
> 
> davi at nanoprinc:~/dftb/dftb+_1.0_autotest> ./bin/autotest2  -w lixo/ -p
> /cluster/bin/ -f tests
> Warning: Couldn't change to directory "non-scc/Si_2"; test skipped.

  As stated in the README file in the autoest directory, you have to
pass the autotest2 script some more options. The following example
demonstrates a complete call:

./bin/autotest2  -w ~/trash/calc/ -p
/usr/local/x86_64.Linux/bin/dftb+_1.0 -f tests -s A -v

  Specially in your case, following was missing or wrong: The option
"-s" was missing, which tells the autotest2 script what to do with the
tests. Additionally, I'd recommend to set the verbosity option -v. Also
the path after "-p" was incomplete, since you have to specify the
executable DFTB+ binary itself, and not the directory which contains it.

  Best regards,

     Bálint Aradi


Ps. Please subscribe to the dftb-plus-user mailing list and send your
questions about the code to that list in the future.

http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user


-- 
========================================================================
Bálint ARADI, Ph.D.
Bremen Center for Computational Materials Science, University of Bremen
Room 3.10, Building TAB (A), Am Fallturm 1, 28359 Bremen, Germany
Tel.: +49 421 218 7421, Fax: +49 421 218 4764
Web: http://www.bccms.uni-bremen.de/de/mitarbeiter/b_aradi/
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