[DFTB-Plus-User] output statement overflows record

[Ben Hourahine]

Hello Szendrő,

the problem is due to the same cause as

https://github.com/dftbplus/dftbplus/issues/13

The work around is to disable the write out of dftb_pin.hsd which can be
done by setting

ParserOptions = {
  WriteHSDInput = No
}

If you are simulating very large systems, its possible that the
experimental branch

https://github.com/bhourahine/dftbplus/tree/elsi

may be of use, as it includes both the ELPA and PEXSI solvers which have
better parallel performance than ScaLAPACK. However, this code is work
in progress so you might want to wait for it to be merged into the next
major release.

Regards

Ben

On 02/07/18 14:11, Szendrő Márton wrote:
> Dear All,
>
> I am trying to calculate the bandstructure of a very large system
> (circa 30 000 atoms) on a supercomputer cluster with MPI. (ifort
> 16.0.1, intel mpi 5.1.2, MKL 2016.1.150).
> I am wondering whether i reached some sort of physical limitations
> here, or is it a bug, because i got the following error during the run:
>
> forrtl: severe (66): output statement overflows record, unit -132,
> file /Lustre01/home/szendro/phd/hopg/dftb/rigid/dftb_pin.hsd
> Image              PC                Routine            Line        Source
> dftb+_dev          0000000000E7E3A9  Unknown               Unknown 
> Unknown
> dftb+_dev          0000000000ECA9A9  Unknown               Unknown 
> Unknown
> dftb+_dev          0000000000EC7B53  Unknown               Unknown 
> Unknown
> dftb+_dev          0000000000665C00  hsdparser_MP_dump         867 
> hsdparser.f90
> dftb+_dev          0000000000666D4A  hsdparser_MP_dump         933 
> hsdparser.f90
> dftb+_dev          0000000000666D96  hsdparser_MP_dump         935 
> hsdparser.f90
> dftb+_dev          000000000066574C  hsdparser_MP_dump         836 
> hsdparser.f90
> dftb+_dev          0000000000665502  hsdparser_MP_dump         811 
> hsdparser.f90
> dftb+_dev          0000000000B711DB  parser_MP_parsehs         172 
> parser.f90
> dftb+_dev          000000000040998D  MAIN__                     29 
> dftbplus.f90
> dftb+_dev          000000000040919E  Unknown               Unknown 
> Unknown
> libc.so.6          00000033F021ED1D  Unknown               Unknown 
> Unknown
> dftb+_dev          00000000004090A9  Unknown               Unknown 
> Unknown
>
> I was able to succesfully run the code for 1204 atoms, so i guess the
> problem is related to the size of the system. 
>
> Any help would be greatly appreciated.
>
> Best regards,
> Marton Szendro
>
>   
>
>
>  
>
>
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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,
        registered in Scotland, number SC015263

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