[CP2K-user] [CP2K:16459] Wavelet Solver Issues

[Augustin Bussy]

Dear Moe,

your inputs are correct, although not optimal (more on this later). I 
did some testing, and it seems that  you ran into a bug of the wavelet 
solver when large boxes and high number of OMP threads are involved. We 
will look into that.

A box of 50A x 50A x 50A is very, very large. For optimal performance, 
one should pick a box size that is just big enough, such that the 
electronic density vanishes at its edges. In your case, 18A x 18A x 18A 
is sufficient. This choice should speed things up significantly, and 
keep you away from the bug I mentioned earlier.

As a side note, CP2K is better optimized for MPI parallelization rather 
than OMP. From your output file, I can see that you run with 1 MPI rank 
and 36 OMP threads. I would suggest something like 9 MPI ranks and 4 OMP 
threads instead (I get a speedup of 10 that way).

Best,

Augustin

On 1/13/22 21:49, Moe El wrote:
> Hi Everyone,
> I am trying to run a static energy and geometry optimization of an rgd 
> chain; however, I always keep getting an error related to the solver. 
> I followed the tutorial online and tried to use the same methodology 
> for my molecule. I am very new to CP2K and I dont know what I am doing 
> wrong. I would like any feedback for improvement. Thank you all for 
> your time and effort.
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-- 
Augustin Bussy
Postdoc Researcher
--------------------------

University of Zurich
Augustin Bussy
Department of Chemistry
Research Group Hutter
Winterthurerstrasse 190
CH-8057 Zurich

www.chem.uzh.ch
augustin.bussy at chem.uzh.ch
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