failing job:err 300

jadefox337 jadef... at gmail.com
Mon Jul 11 20:16:02 CEST 2011


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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