[DFTB-Plus-User] grimme d3 dispersion in a MPI version of dftb+
daniele selli
daniele.selli at unimib.it
Tue Feb 13 09:55:33 CET 2018
Hi Ben,
I will try to use a more recent version of the compiler.
Regarding the mpifx and scalapackfx I have downloaded them separately as
zip files.
thanks for your help.
Cheers
Daniele
2018-02-13 0:30 GMT+01:00 Ben Hourahine <benjamin.hourahine at strath.ac.uk>:
> 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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> 2012/13 THE Awards UK University of the Year
>
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> registered in Scotland, number SC015263
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