TS optimization

yimanu duu... at gmail.com
Wed Jul 16 12:12:45 CEST 2008


Thanks Teo, with some tinkering with input from those files I have at
least gone beyond
the error messages. Ultimately I want to find transition states
involved in silicate
condensation reactions. Si(OH)3O- + Si(OH)4  kind of stuff involving
some cagelike silicate structures. Something along the lines of what
is done in JPCB 2006,110,23099 but on bigger
species.

Regards


On Jul 16, 6:24 am, Teodoro Laino <teodor... at gmail.com> wrote:
> Hi,
>
> having a look at the regtests file may help you solve your problem:
>
> tests/Fist/regtest-3/2d_pot.inp
> tests/Fist/regtest-3/argon.inp
> tests/Fist/regtest-3/water_2_TS_CG.inp
> tests/Fist/regtest-3/water_2_TS.inp
> tests/QS/regtest-gpw-2/hcn_ts.inp
> tests/QS/regtest-gpw-2/hcn_ts_r.inp
>
> -------- IMPORTANT --------
> KEEP in mind that the values of the parameters is chosen in order to
> let the tests run fast!!
> They are meaningless (or roughly meaningless) for production.. so..
> you need to know
> what you are doing.. as I said it could become a never-ending
> optimization otherwise..
> -----------------------------------
>
> Teo
>
> On 16 Jul 2008, at 00:37, yimanu wrote:
>
>
>
> > 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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