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

Sharma SRK Chaitanya Yamijala sharmajncasr at gmail.com
Tue Feb 7 16:45:05 CET 2017


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Sharma
http://www.chem.rochester.edu/groups/huo/people/


---------- Forwarded message ----------
From: Sharma SRK Chaitanya Yamijala <sharmajncasr at gmail.com>
Date: Tue, Feb 7, 2017 at 10:38 AM
Subject: Re: [DFTB-Plus-User] -> getFileId: No more free file
identification numbers
To: User list for DFTB+ related questions <
dftb-plus-user at mailman.zfn.uni-bremen.de>, benjamin.hourahine at strath.ac.uk


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>.
Other parameters are from mio.

Thanks,
Sincerely,
Sharma.





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Sharma
http://www.chem.rochester.edu/groups/huo/people/


On Tue, Feb 7, 2017 at 2:21 AM, Bálint Aradi <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/
>
>
>
> _______________________________________________
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> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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>
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