[CP2K-user] [CP2K:14733] Re: Calculations stopping after initial scf guess

Krack Matthias (PSI) matthi... at psi.ch
Tue Feb 9 13:55:52 UTC 2021

Does it stop also with “PRINT_LEVEL medium”?


Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Hayden Brandt
Gesendet: Dienstag, 9. Februar 2021 14:51
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:14733] Re: Calculations stopping after initial scf guess

The input for the calculation is included below. Unfortunately I don't think I can post the full output because the file is too large. I doubt that this problem is a result of the system size, as the calculation involves just 88 atoms. I am running it on 256 cores, and the same calculation has finished in 63 minutes on a different cluster with the same number of cores. Thank you for your help.
On Tuesday, February 9, 2021 at 8:42:19 AM UTC-5 ry... at gmail.com<mailto:ry... at gmail.com> wrote:
Dear user,

it may well be, that your calculation is too slow. Perhaps, it's a very large system on the small computer. In any case, it's difficult to judge without a relevant input.


вторник, 9 февраля 2021 г. в 13:38:21 UTC+1, br... at clarkson.edu:
We are running CP2K 7.1 in parallel with an Intel installation. This is a new installation, and every calculation that we try stops before the doing any scf iterations. The last lines printed to the output file are:

 ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.05000000                  energy_gap     :    0.00100000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change

And then no SCF iterations are done, or at least they are not printed to the output file. SLURM does not report any errors and the job does not end even after it has stopped updating the output file. There isn't much more information available when I try running in debug mode. Is it possible that this is related to a bug in version 7.1?
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