[DFTB-Plus-User] Inconsistent behaviour of dftb+ on different machines

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Wed Sep 14 18:02:39 CEST 2011

Dear Matteo,

> I'm trying to perform some optimizations using dftb+, but I'm
> experiencing an inconsistent behavior of the program on different machines.
> I'm running my calculations on a new dual-Xeon workstation and on an
> older Intel server. Both of them are 64 bit machines and I'm using the
> x86_64 versions of the precompiled binaries on both.
> While my optimization completes successfully in few cycles on the older
> machine, running an identical calculation using the same pre-compiled
> binaries on the newer one results in energy fluctuations and the
> calculation never converges. This only happen, anyway, when using a
> relatively large systems; when the system has less than about 300 atoms
> dftb+ works fine on both computers. I don't think it's a memory limit
> problem, as the RAM is never saturated. 
> The problem happens both with dftb+ 1.1 and 1.0.1, with the pre-compiled
> binary downloaded from the site and with a version compiled from source
> using gfortran and the standard gnu libraries.
> Are you experiencing anything similar? Do you have any suggestions on
> how to address this issue? 

  Could you please try it with the new release candidate? Also, if you
find the same strange behaviour, could you be please more concrete, and
eventually send a reproducable example which demonstrates this? (You can
send also directly to me, if you like.)

> We also tried contacting the developers, but I still haven't received an
> answer so far.

  I looked up my INBOX again, but could not find any email from you,
sorry. Probably had been filtered for some reasons.

 Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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