On Fri, 10 Nov 2006, Konstantin Kudin wrote: kostya,
KK> It is not clear why the job should have a hard crash like this instead KK> of either terminating gracefully, recovering from the condition in some KK> way, or at least printing the very thing that you say, i.e. that KK> "optimization terminated due to noise in the forces, increase cutoff", KK> or something else similar. i agree. after this issue has come up quite a few times in the last months, it may be worth putting in the effort and changing the code, so that it a) exits gracefully, b) has a few more options on how to handle the resets, e.g. force a minimum number of steps between two resets, or have a small(!) randomization of coordinates. that just leaves the usual problem: who is going to do it? anybody in the market for making a lot of people happy? KK> Actually, in my experience just restarting the job with the last KK> coordinates has a very good chance to advance further, and even find a KK> lower energy structure since the BFGS will be started from scratch. hmmm. if you see the latter, then perhaps the reset is not a complete reset and there may be a bug (unless you have a 'randomization' of the coordinates due to limited accuracy when reading in the so far optimized coordinates). cheers, axel. KK> KK> Kostya KK> KK> KK> KK> --- Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu> wrote: KK> KK> > On Fri, 10 Nov 2006, Cyrille Barreteau wrote: KK> > KK> > CB> Dear Pwscf users KK> > KK> > dear cyrille, KK> > KK> > did you check the mailing list archives? KK> > KK> > IIRC, this error seems to happen if you try to KK> > optimize the geometry too tightly for the KK> > given convergence of the wavefunction or KK> > when you suffer from 'ripples' due to a KK> > too small density cutoff. KK> > KK> > salut, KK> > axel. KK> > KK> > CB> I am trying to relax an iron cluster (cubocathedron) and KK> > CB> pw.x systematicaly ends with the following error: KK> > CB> KK> > CB> KK> > KK> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% KK> > CB> from bfgs : error # 1 KK> > CB> bfgs history already reset at previous step KK> > CB> KK> > KK> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% KK> > CB> KK> > CB> stopping ... KK> > CB> 2 KK> > CB> KK> > CB> KK> > CB> You can find the input and output files on the following web KK> > site: KK> > CB> KK> > CB> KK> > KK> http://www-drecam.cea.fr/Images/Pisp/cbarreteau/temporaire/cuboctahedron_relax.in KK> > CB> KK> > KK> http://www-drecam.cea.fr/Images/Pisp/cbarreteau/temporaire/cuboctahedron_relax.out KK> > CB> KK> > CB> KK> > CB> thanks in advance for any constructive comment :-) KK> > CB> KK> > CB> cyrille KK> > CB> KK> > CB> KK> > KK> > -- KK> > KK> ======================================================================= KK> > Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu KK> > http://www.cmm.upenn.edu KK> > Center for Molecular Modeling -- University of Pennsylvania KK> > Department of Chemistry, 231 S.34th Street, Philadelphia, PA KK> > 19104-6323 KK> > tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: KK> > 1-215-898-5425 KK> > KK> ======================================================================= KK> > If you make something idiot-proof, the universe creates a better KK> > idiot. KK> > KK> > _______________________________________________ KK> > Pw_forum mailing list KK> > Pw_forum at pwscf.org KK> > http://www.democritos.it/mailman/listinfo/pw_forum KK> > KK> KK> KK> KK> KK> ____________________________________________________________________________________ KK> Cheap talk? KK> Check out Yahoo! Messenger's low PC-to-Phone call rates. KK> http://voice.yahoo.com KK> _______________________________________________ KK> Pw_forum mailing list KK> Pw_forum at pwscf.org KK> http://www.democritos.it/mailman/listinfo/pw_forum KK> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
