Step Update method Time Convergence Total energy Change
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1 P_Mix/Diag. 0.40E+00 56.3 1.41372953 -235.4646768605 -2.35E+02
2 P_Mix/Diag. 0.40E+00 59.9 0.83072771 -236.1830992228 -7.18E-01
3 P_Mix/Diag. 0.40E+00 59.7 0.51090604 -236.6024408629 -4.19E-01
4 P_Mix/Diag. 0.40E+00 59.7 0.30502715 -236.8517046496 -2.49E-01
5 P_Mix/Diag. 0.40E+00 59.5 0.18568352 -237.0010410658 -1.49E-01
6 P_Mix/Diag. 0.40E+00 59.9 0.11078336 -237.0909866346 -8.99E-02
7 P_Mix/Diag. 0.40E+00 59.7 0.06776712 -237.1452015485 -5.42E-02
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
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 augusti...@chem.uzh.ch --------------------------