[DFTB-Plus-User] Compiling DFTB+ MPI-NEGF

[Wynand Dednam]

Dear Balint,

Thank you very much for you prompt reply. My PhD supervisor advised I issue
"ldd dftb+" in the bash shell, and then I saw that the executable wasn't
linking to the correct libraries at run-time, even though it seemed to have
done so during compilation.

After fixing this, and also adding "-assume realloc_lhs" as a fortran
compiler option, the code worked. I ran all the tests and it only failed
for the EuN case. The electronic stress and the variable below it were too
large (1e-05).

I have another question regarding the compilation, if you don't mind? Is it
better to link dynamically or statically during compilation? I used the
Intel Link Advisor and chose static linking the last time I compiled dftb+,
which has been successful.

Thank you very much again for the quick reply and help. I will also issue "
ulimit -s unlimited" next time before I run dftb+.

Best regards,
Wynand


On Tue, May 22, 2018 at 4:44 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Wynand,
>
> could you try to unlimit your stack size in the shell, from which you
> call dftb+? E.g. issue
>
> ulimit -s unlimited
>
> if you use BASH shell.
>
> 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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