[DFTB-Plus-User] Crash with libdftD4 libs-dftD3

[Bálint Aradi]

Dear Bruno,

> - First one:  from vasp postcar coordinates file, only the 384 first
> atoms are used. So i just switch to generic coordinates.

Hm, that is somewhat strange, and looks like a possible bug. Could you
open an issue on GitHub (https://github.com/dftbplus/dftbplus/issues)
for this and upload your input file, so that we can try it ourselves.

> - Second one: Crash without error message at step 0 depending on the
> number of atoms:
> Works below 576 atoms.
> Crash for more than 600 atoms.

Those two libraries heavily depend on OpenMP parallelisation and may
have problems with the default stack sizes. Could you please try to set

ulimit -s unlimited
export OMP_STACKSIZE="10M"

to enable unlimited stack size in general and a big stack for OpenMP
(maybe you need less than 10M for that).

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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