[CP2K-user] Calculations stopping after initial scf guess
Vladimir Rybkin
rybk... at gmail.com
Tue Feb 9 13:42:19 UTC 2021
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:
> 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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