[CP2K:3360] failing job:err 300

Irene H. hwyi... at gmail.com
Mon Jul 11 20:47:16 CEST 2011


Dear Madeleine,

Could you also post your input file here? From the error message in the
output alone, it's difficult to locate the problem. Usually an error in
cholesky decompostion means the charge density is not good. In your case one
possibility is that there are overlapping atoms, either within the
simulation cell, or between images in neighboring replicated cells. Have you
checked that the cell is large enough to incorporate all the molecules?

Best,
Weiyi

On Mon, Jul 11, 2011 at 2:16 PM, jadefox337 <jadef... at gmail.com> wrote:

> Dear all,
>
> I am attempting for the first time to run a geometry optimization for
> large data set with periodic boundary conditions.  My data set is
> large - 225 atoms and I never did PBC.  My job fails with the
> following message:
> ____________________________________________________________
> OPTIMIZATION STEP:      1
>  --------------------------
>
>  Number of
> electrons:                                                        616
>  Number of occupied
> orbitals:                                                308
>  Number of molecular
> orbitals:                                               308
>
>  Number of orbital
> functions:                                               1789
>  *
>  *** 09:50:27 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose
> processor  ***
>  ***      0  err=-300  condition FAILED at line
> 92                          ***
>  *
>
>  ===== Routine Calling Stack =====
>
>            8 cp_fm_cholesky_decompose
>            7 init_scf_run
>            6 qs_energies_scf
>            5 qs_forces
>            4 cp_eval_at
>            3 geoopt_bfgs
> ________________________________
>
> Can someone advise on where should I start looking for the problem
> (other that the code itself - with which I am not really familiar).
>
> Thanks you,
>
> Madeleine
>
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