[DFTB-Plus-User] grimme d3 dispersion in a MPI version of dftb+

[Ben Hourahine]

Hello Daniele,

do you have access to a later ifort version? This error is due to an
internal compiler bug in that version (fixed by the stage of the intel17
release).

Regarding mpifx and scalapackfx, did you try the submodule feature, or
was this a direct download of a zip file?

Regards

Ben

On 12/02/18 16:42, daniele selli wrote:
> Dear Balint,
> 
> I am encountering problems in the compilation of the code you linked me
> on github using MPI.
> 
> The first thing is that in the dftbplus link the mpifx and scalapackfx
> library are not present and 
> they have to be downloaded separately (it may be simpler to have all
> together).
> 
> The second point is that during the compilation I got this error I
> cannot really understand:
> 
> */home/daniele.selli/software/DFTB+/dftbplus-master/external/fypp/bin/fypp 
> -DDEBUG=0 -DRELEASE="'(Unknown release)'" -DWITH_SOCKETS -DWITH_DFTD3
> -DWITH_MPI -DWITH_SCALAPACK
> -I/home/daniele.selli/software/DFTB+/dftbplus-master/prog/dftb+/prg_dftb/ -I/home/daniele.selli/software/DFTB+/dftbplus-master/prog/dftb+/include
> /home/daniele.selli/software/DFTB+/dftbplus-master/prog/dftb+/prg_dftb/mainio.F90
>> mainio.f90*
> 
> *mpif90 -O2 -xCORE-AVX2 -mkl=parallel -ip -standard-semantics
> -heap-arrays 10
> -I/home/daniele.selli/software/DFTB+/dftbplus-master/_build/external/xmlf90
> -I/home/daniele.selli/software/DFTB+/dftbplus-master/_build/external/fsockets
> -I/home/daniele.selli/software/DFTB+/dftbplus-master/_build/external/dftd3
> -I/home/daniele.selli/software/DFTB+/dftbplus-master/_build/external/mpifx
> -I/home/daniele.selli/software/DFTB+/dftbplus-master/_build/external/scalapackfx
> -o mainio.o -c mainio.f90*
> 
> *mainio.f90(177): warning #6843: A dummy argument with an explicit
> INTENT(OUT) declaration is not given an explicit value.   [SSQRREAL]*
> 
> *      & SSqrReal, fileName)*
> 
> *--------^*
> 
> *mainio.f90(244): warning #6843: A dummy argument with an explicit
> INTENT(OUT) declaration is not given an explicit value.   [SSQRCPLX]*
> 
> *      & tPrintEigvecsTxt, eigvecsCplx, SSqrCplx, fileName)*
> 
> *---------------------------------------^*
> 
> *mainio.f90(1649): catastrophic error: **Internal compiler error:
> internal abort** Please report this error along with the circumstances
> in which it occurred in a Software Problem Report.  Note: File and line
> given may not be explicit cause of this error.*
> 
> *compilation aborted for mainio.f90 (code 1)*
> 
> *make[1]: *** [mainio.o] Error 1*
> 
> 
> I am using ifort 2015.
> Do you have any idea?
> Thank you for you help!
> 
> Daniele
> 
> 2018-02-09 17:44 GMT+01:00 daniele selli <daniele.selli at unimib.it
> <mailto:daniele.selli at unimib.it>>:
> 
>     That's a great news!
> 
>     Thanks
> 
>     D.
> 
>     2018-02-09 17:29 GMT+01:00 Bálint Aradi <aradi at uni-bremen.de
>     <mailto:aradi at uni-bremen.de>>:
> 
>         Dear Daniele,
> 
> 
>         > I am a bit outdated regards the new developments of the code, but as
>         > far as I know, the only MPI version is for the dftb+1.2 code.
>         >
>         > On the other hand if I want to use grimme's d3 dispersion
>         > correction, I have to use the dftb+1.3 code.
>         >
>         > So the question is, is there now the possibility to use d3
>         > dispersion correction with an MPI implementation of the code?
> 
>         You can download the current development version from github:
> 
>         https://github.com/dftbplus/dftbplus
>         <https://github.com/dftbplus/dftbplus>
> 
>         It contains MPI parallelisation and Grimmes D3 dispersion. An
>         official
>         release (DFTB+ 18.1) based on the current development version should
>         come in max. 2 weeks time.
> 
>           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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> 
> 
> 
> 
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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

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