failing job:err 300
jadefox337
jadef... at gmail.com
Mon Jul 11 18:16:02 UTC 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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