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<p>Dear Moe,</p>
<p>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.</p>
<p>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.</p>
<p>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).</p>
<p>Best,</p>
<p> Augustin</p>
<div class="moz-cite-prefix">On 1/13/22 21:49, Moe El wrote:<br>
</div>
<blockquote type="cite"
cite="mid:f9c3b3dd-f39b-496b-8c1d-aa5acd2d313an@googlegroups.com">
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<div>Hi Everyone,</div>
<div>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.<img
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</blockquote>
<pre class="moz-signature" cols="72">--
Augustin Bussy
Postdoc Researcher
--------------------------
University of Zurich
Augustin Bussy
Department of Chemistry
Research Group Hutter
Winterthurerstrasse 190
CH-8057 Zurich
<a class="moz-txt-link-abbreviated" href="http://www.chem.uzh.ch">www.chem.uzh.ch</a>
<a class="moz-txt-link-abbreviated" href="mailto:augustin.bussy@chem.uzh.ch">augustin.bussy@chem.uzh.ch</a>
--------------------------</pre>
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