[DFTB-Plus-User] Running DFTB+ with XTB (tblite)

[Bálint Aradi]

Dear Francesca,

I just tried to run your system on my x86_64 laptop, using 
dftbplus=*=mpi_* (which was resolved to dftbplus=23.1=mpi_mpich in my 
case). I could do two geometry steps without any issues, then I stopped it.

Two remarks to your input:

* You explicitly allow for OMP-threads (UseOmpThreads = Yes). This 
option is mostly used for testing, not in production, as is it leads 
very easily to an oversubscription on your system. My recommendation 
would be to delete this option and make sure, that your environment 
variable OMP_NUM_THREADS is set to 1. Invoke then mpirun with the number 
of cores on your system, e.g.

OMP_NUM_THREADS=1 mpirun -n 4 dftb+

* As your system is quite big, you might consider to use Gamma point 
only for the k-sampling (by setting the shift to 0 0 0). It should 
result in higher execution speed, as all relevant matrices for the 
diagonalization would be real, instead of complex.

I hope this helps.

Best regards,

Bálint

On 01.02.24 15:21, Francesca Lønstad Bleken wrote:
> Hi,
> 
> I am testing out the possibility of running DFTB+ with XTB in parallel. 
> Unfortunately I have issues, starting with a direct segmentation fault 
> and absolutely no output when I try to run in parallel.
> 
> When running on only one cpu I do not have any issues.
> 
> I have installed using conda and mamba on a supercomputer using the 
> **=mpi_** option and I did not get any specific errors or warnings from 
> that.
> 
> I have pasted the dftb_in.hsd below, and would be grateful if anyone 
> knowledgeable could confirm or deny if this at least should work in theory.
> 
> Best regards,
> 
> Francesca

-- 
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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