[DFTB-Plus-User] Compilation of DFTB+ version 1.3

Ljiljana Stojanovic stojanovicmljiljana at gmail.com
Tue Dec 13 18:45:31 CET 2016

Dear Bálint,

Thank you very much for your answer. It helped me a lot. Somehow I missed
this list of the architectures for which compilation was tested. I
succeeded to compile the code with gcc-4.9.2 and ATLAS-3.10.1. I also tried
with Intel Fortran 15.0 with MKL 11.1, but I had a problem to link ARPACK

Previously when I tried to compile with older versions of gcc and ifort,
the error message was not printed in the log file that I sent, it was only
printed on terminal. I am sorry, I didn't check. But the problem was
exactly with compilation of dftd3 library. Now it works fine.

Thank you a lot once again for the help and I am sorry for my late answer.

Best regards,

On Wed, Dec 7, 2016 at 9:20 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Ljiljana,
> > As suggested in the documentation, I tried to compile the code with
> > ifort 12.1 and ifort 14.0.4, but also with gortran-4.8 and gfortran-4.4.
> > I get the same error message in all the cases. It occurs in the part
> > where external libraries are compiled. During the compilation the
> > Makefile.dpint file is invoked form the folder
> > /dftbplus-1.3.0/src/prg_dftb/../../extlib/dftd3/, but this folder does
> > not exist. I modified Makefile.common and defined EXTLIB_SRCDIR as
> > /dftbplus-1.3.0/src/prg_dftb/, and tried to invoke makefiles from this
> > folder, but I still get some error messages.
> Unfortunately, I could not find the error message in your log file.
> Could you make sure, you also write standard error into the log file?
> As for the compilers, ifort 12, gfortran 4.4 and 4.8 are definitely too
> old. Ifort 14 I am not sure about, but we have tested the code with
> ifort only for versions 15 and 16. See the appropriate table in the
> release notes:
> http://www.dftb-plus.info/download/dftb-13/
> The older compilers had several bugs in their F2003 implementation,
> which for example the dftd3 library makes us of. So, please, try to use
> a more recent one.
> 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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