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

Sharma SRK Chaitanya Yamijala sharmajncasr at gmail.com
Thu Feb 9 15:46:38 CET 2017


Thanks, Ben. I have checked without the ProjectStates = {} and it is
working.

Thanking you,
Sincerely,
Sharma.





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


On Thu, Feb 9, 2017 at 7:23 AM, Ben Hourahine <
benjamin.hourahine at strath.ac.uk> wrote:

> 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>.
> Other parameters are from mio.
>
> Thanks,
> Sincerely,
> Sharma.
>
>
>
>
>
> --------------------------------------------------------------------
> 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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>>
>
>
> --
>       Dr. B. Hourahine, SUPA, Department of Physics,
>     University of Strathclyde, John Anderson Building,
>             107 Rottenrow, Glasgow G4 0NG, UK.
>     +44 141 548 2325 <+44%20141%20548%202325>, 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,
>         registered in Scotland, number SC015263
>
>
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