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

[daniele selli]

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>:

> That's a great news!
>
> Thanks
>
> D.
>
> 2018-02-09 17:29 GMT+01:00 Bálint Aradi <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 I am a bit outdated regards the new developments of the code, but as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
>>
>> 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/
>>
>>
>>
>> _______________________________________________
>> DFTB-Plus-User mailing list
>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
>> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>>
>
>
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