[CP2K:7393] OR eigensolver+BFGS geo_optimizer error

eft rsd rashe... at gmail.com
Sat Feb 6 12:55:00 CET 2016


Thanks Iain 

On Tuesday, February 2, 2016 at 12:07:08 PM UTC, IBethune wrote:
>
> Dear ER, 
>
> Firstly, you might want to consider upgrading to a more recent version of 
> CP2K (for performance, features and bug-fixes). 
>
> Second, some hints that might help resolve your problem can be found at 
> https://www.cp2k.org/faq:cholesky_decomp_failed 
>
> Cheers 
>
> - Iain 
>
> -- 
>
> Iain Bethune 
> Project Manager, EPCC 
>
> Email: ibe... at epcc.ed.ac.uk <javascript:> 
> Twitter: @IainBethune @PrimeGrid @CP2Kproject 
> Web: http://www2.epcc.ed.ac.uk/~ibethune 
> Tel/Fax <http://www2.epcc.ed.ac.uk/~ibethuneTel/Fax>: +44 (0)131 650 
> 5201/6555 
> Mob: +44 (0)7598317015 
> Addr: 2404 JCMB, The King's Buildings, Peter Guthrie Tait Road, Edinburgh, 
> EH9 3FD 
>
> > On 2 Feb 2016, at 12:01, eft rsd <rash... at gmail.com <javascript:>> 
> wrote: 
> > 
> > Hi all, 
> > 
> > I've been using the OT[CP2K(2.4)] eigensolver successfully for 
> calculating energies for quite large systems (60-70 atoms) and now I need 
> to find the optimized geometry using BFGS with OT (attached 3.inp). But I 
> get the following error message: 
> > 
> > 
> >   
> > 
>  ************************************************************************* 
> >  *** 20:24:42 ERRORL2 in cp_dbcsr_cholesky:cp_dbcsr_cholesky_decompose 
> *** 
> >  *** processor 0  :: err=-300 condition FAILED at line 123             
> *** 
> > 
>  ************************************************************************* 
> > 
> > 
> >  ===== Routine Calling Stack ===== 
> > 
> >            13 cp_dbcsr_cholesky_decompose 
> >            12 qs_ot_get_derivative 
> >            11 ot_mini 
> >            10 ot_scf_mini 
> >             9 qs_scf_loop_do_ot 
> >             8 scf_env_do_scf_inner_loop 
> >             7 scf_env_do_scf 
> >             6 qs_energies_scf 
> >             5 qs_forces 
> >             4 cp_eval_at 
> >             3 geoopt_bfgs 
> >             2 cp_geo_opt 
> >             1 CP2K 
> > 
> > 
> > However, when I constrain all atoms in the large system I do not get 
> this error and the calculations go OK.  Changing the solver to 
> Digonalization proceeds on successfully (attached 1.inp), but I would like 
> to use OT throughout for its fast performance. I tested the combination 
> OT+BFGS for the small system of H2O (attached 2.inp), with and without 
> pinning the atoms, and that worked fine: so why doesn't work for the large 
> system? Please help me figure out where the problem lies. 
> > 
> > Thanks, 
> > ER 
> > 
> > 
> > -- 
> > You received this message because you are subscribed to the Google 
> Groups "cp2k" group. 
> > To unsubscribe from this group and stop receiving emails from it, send 
> an email to cp2k+... at googlegroups.com <javascript:>. 
> > To post to this group, send email to cp... at googlegroups.com 
> <javascript:>. 
> > Visit this group at https://groups.google.com/group/cp2k. 
> > For more options, visit https://groups.google.com/d/optout. 
> > <1.inp><2.inp><3.inp> 
>
>
> -- 
> The University of Edinburgh is a charitable body, registered in 
> Scotland, with registration number SC005336. 
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160206/7ed4c0e7/attachment.html>


More information about the CP2K-user mailing list