[CP2K-user] Calculations stopping after initial scf guess

[Vladimir Rybkin]

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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