TS optimization

yimanu duu... at gmail.com
Wed Jul 16 00:37:22 CEST 2008


Hi Teo and everyone

It appears there is still some problems, I am running cp2k compiled
from today's CVS but I keep getting the error
below, saying that the line spearch method is not implemented for CG,
I have used all the line search methods
avialable in cp2k.

*
 *** 18:28:05 ERRORL2 in cg_utils:cg_linmin processor      0
err=-1000  ***
 *** UNIMPLEMENTED, Line Search type not yet implemented in CG for
TS    ***
 ***
search.
***
 *

 ===== Routine Calling Stack =====

           10 cg_linmin
            9 cp_cg_main
            8 geoopt_cg
            7 cp_rot_opt
            6 cp_eval_at_ts
            5 cp_eval_at
            4 cp_cg_main
            3 geoopt_cg
            2 cp_geo_opt
            1 CP2K

Part of the input:

&MOTION
  &GEO_OPT
     TYPE TRANSITION_STATE
     OPTIMIZER CG
     MAX_ITER 500
     &CG
        &LINE_SEARCH
                TYPE 3PNT
        &END LINE_SEARCH
     &END CG
     &TRANSITION_STATE
        &DIMER
                &ROT_OPT
                        OPTIMIZER CG
                &END ROT_OPT
        &END DIMER
    &END TRANSITION_STATE
  &END GEO_OPT
&END MOTION


any comments is appreciated

regards


On Jul 15, 11:21 am, yimanu <duu... at gmail.com> wrote:
> thanks Teo
>
> the problem was with my compilation
>
> ciao
>
> On Jul 14, 10:34 am, Teodoro Laino <teodor... at gmail.com> wrote:
>
>
>
> > Hi Lekpa,
>
> > In my opinion this message is clear enough:
>
> > >  *
> > >  *** 10:14:06 ERRORL2 in bfgs_optimizer:geoopt_bfgs processor
> > > 0      ***
> > >  *** err=-1000 UNIMPLEMENTED, BFGS method not yet working with for
> > > DIMER  ***
> > >  *** or
> > > CELL_OPT                                                          ***
> > >  *
>
> > BFGS does not work for DIMER or CELL_OPT.
>
> > If you uncomment the lines commented here below it should work
> > (possibly choosing the right line-search algorithm.. not all line-search
> > have been implemented for all optimization methods)
>
> > > &MOTION
> > >   &GEO_OPT
> > >      TYPE TRANSITION_STATE
> > > #     &TRANSITION_STATE
> > > #       &DIMER
> > > #               &ROT_OPT
> > > #                       OPTIMIZER CG
> > > #               &ROT_OPT
> > > #       &END DIMER
> > > #     &END TRANSITION_STATE
> > >      OPTIMIZER CG
> > >      MAX_ITER 500
> > >   &END GEO_OPT
> > > &END MOTION
> > > Is it that TS optimization cannot be done yet?
>
> > Dimer method has been implemented and somehow tested (Luca can
> > comment more on this.. at least better than I can..)..
> > But as usual the most important thing is the choice of the parameters
> > (for the Dimer).. if you choose them wrong it could be a never-ending
> > story..
>
> > Teo
>
> > > thanks
>
> > > Lekpa- Hide quoted text -
>
> - Show quoted text -


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