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

[Thomas Kühne]

Dear Hayden, 

just a wild guess, but what WF RESTART are you reading? Was it created using exactly the same basis 
and not a smaller one, in which case you may end up in a stall since CP2K tries to read more entries 
from the RESTART file than is present. So you may try to simply delete the RESTART file if present. 
But a few more general comments: There is no point in setting EPS_DEFAULT to 10^-14 when only 
converging the „SCF“ to 10^-5. Using OT, where the mean preconditioned gradient deviation is used as 
the convergence criterion, 10^-5 is on the very loose side in particular when doing total energy or even 
geometry optimization. Moreover, using MAX_SCF 2500 the OUTER_LOOP is essentially ineffective, 
except you were prepared to do many thousands of OT cycles ;)

Cheers, 
Thomas

> Am 09.02.2021 um 14:51 schrieb Hayden Brandt <bran... at clarkson.edu>:
> 
> 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 <http://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.
> 
> Yours,
> 
> Vladimir
> 
> вторник, 9 февраля 2021 г. в 13:38:21 UTC+1, br... at clarkson.edu <applewebdata://67FA1262-89EE-4FB1-9C5B-290576750942>: 
> 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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> <rsmm.inp>



==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726

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