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

[Bruno Madebène]

Thanks a lot Bálint.

I had indeed increased OMP_STACKSIZE to 1G.
But I read the results of ulimit a little quickly... the stack had 
remained limited to 8M (I mixed with the line below which was indeed 
unlimited)
Now it works ! ( but i need to allow 100m stack).

For the problem with the postcar files, I will open a issue.
Thank you again and have a  nice weekend.

Bruno

Le 08/07/2022 à 14:08, Bálint Aradi a écrit :
> Dear Bruno,Bálint
>
>> - 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
>
>
>
>
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