[DFTB-Plus-User] -> getFileId: No more free file identification numbers

[Ben Hourahine]

Hello Sharma,

the problem is due to a bug where new file IDs are requested every time
projection of states happens. As you are requesting this for every MD
step, the code depletes the possible file handles (this is set to be
maxId = 65535 in lib_io/fileid.F90). For the moment, if you comment out the

ProjectStates = {}

blocks, this should work (the files were being over-written at each step
anyway).

Regards

Ben

On 07/02/17 15:38, Sharma SRK Chaitanya Yamijala wrote:
> Dear Bálint and Ben,
>
> I haven't modified the source code  (But, I am planning to do so to
> print the eigvecs etc at each MD time-step). I have attached the
> files. SKF parameters for Cd and Se are sent to your email-ID
> <aradi at uni-bremen.de <mailto:aradi at uni-bremen.de>>. Other parameters
> are from mio.
>
> Thanks,
> Sincerely,
> Sharma.
>
>
>
>
>
> --------------------------------------------------------------------
> Sharma
> http://www.chem.rochester.edu/groups/huo/people/
> <http://www.chem.rochester.edu/groups/huo/people/>
>
>
> On Tue, Feb 7, 2017 at 2:21 AM, Bálint Aradi <aradi at uni-bremen.de
> <mailto:aradi at uni-bremen.de>> wrote:
>
>     Dear Sharma,
>
>     > I am running into this error frequently while running NVT MD
>     simulations
>     > with more than 20,000 steps or so. Is it a known error? How to
>     avoid it?
>
>     Do you use DFTB+ as it is on the website, or did you do any
>     modifications yourself to it? It seems, that getFileId() is
>     invoked too
>     many times. However, in DFTB+ each file calls it usually only once and
>     stores the id, so it should not go out of ids.
>
>     If you use the official DFTB+ binary/source, could you send me a self
>     containing example, so that I can reproduce and investigate the issue?
>
>       Best regards,
>
>       Bálint
>
>
>     --
>     Dr. Bálint Aradi
>     Bremen Center for Computational Materials Science, University of
>     Bremen
>     http://www.bccms.uni-bremen.de/cms/people/b_aradi/
>     <http://www.bccms.uni-bremen.de/cms/people/b_aradi/>
>
>
>
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-- 
      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/4 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

   The University of Strathclyde is a charitable body,
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