[CP2K:2272] Re: semiempirical calculations

Marius Retegan marius.s... at gmail.com
Tue Sep 15 16:29:18 CEST 2009


I tend to forget that Intel compilers on Itanium machines tend to break the
code, even if setting the optimization to zero.
With the previous version I get exactly the same results as you do.
Marius

On Tue, Sep 15, 2009 at 3:56 PM, Teodoro Laino <teodor... at gmail.com>wrote:

>
> this is what I get (with a today CVS version):
>
>       8
>  i =       21, E =       -11.7029966280
>  Li         1.2532604612        1.5575045545       -0.0649996495
>  C         3.2598743035        1.5392180704       -0.1427385511
>  H         3.5973450183        2.5592223650       -0.1841314373
>  H         3.5477712541        1.0450094089       -1.0531346722
>  C         3.6923045359        0.8147935181        1.0968244289
>  H         3.3531281904        1.3182242951        2.0095407017
>  H         4.7896764414        0.7596294430        1.1645238202
>  H         3.3307463213       -0.2197883684        1.1182460440
>
> and this is what you posted:
>
>       8
>  i =       72, E =         0.2638541384
>  Li         2.2674152132        1.3155140039        0.2987393986
>  C         3.3590013886        1.9823251507       -0.9164008569
>  H         3.6097981751        2.8888809997       -0.7261006065
>  H         3.5705330774        1.3478202799       -1.6046025482
>  C         3.3864671826        0.5175622953        1.6286210460
>  H         3.1851429025        1.0348095633        2.4790434379
>  H         4.2950275162        0.7570619604        1.1780826218
>  H         3.1507210705       -0.4701609666        1.6067481922
>
> I think that the result of the present version is the correct one.
> Please compare the structures of EtLi (the one you posted is fully broken).
> Since your comparing version is dated to Feb. 2009 is quite difficult to
> find out what has been changed in the last 7 months.
> Probably some bug fixed in the SE part.
>
> Anyway.. the present one is the correct in my opinion.
>
> Teo
>
>
> Marius Retegan wrote:
> > Hi,
> > Sorry about that :)
> > Yes the input works, but the optimized geometry is incorrect.
> > These are the final coordinates:
> >
> >        8
> >  i =       72, E =         0.2638541384
> >  Li         2.2674152132        1.3155140039        0.2987393986
> >   C         3.3590013886        1.9823251507       -0.9164008569
> >   H         3.6097981751        2.8888809997       -0.7261006065
> >   H         3.5705330774        1.3478202799       -1.6046025482
> >   C         3.3864671826        0.5175622953        1.6286210460
> >   H         3.1851429025        1.0348095633        2.4790434379
> >   H         4.2950275162        0.7570619604        1.1780826218
> >   H         3.1507210705       -0.4701609666        1.6067481922
> >
> >
> > On Tue, Sep 15, 2009 at 2:02 PM, Teodoro Laino
> > <teodor... at gmail.com <mailto:teodor... at gmail.com>> wrote:
> >
> >
> >     could you specify which kind of problem you have? I have my
> >     crystal ball
> >     broken today..
> >
> >     (I checked right now and your input file works perfectly both in
> >     serial
> >     and parallel..optimize or debugged)
> >     Teo
> >
> >     Marius Retegan wrote:
> >     > Hello,
> >     > I'm having some problem running semiempirical calculations with the
> >     > latest cvs version of the code. The input attached to the e-mail is
> >     > that of a simple geometry optimization of EtLi with PM6, that is
> >     > working with a previous version (CP2K| Last CVS entry
> >     > xray_diffraction.F/1.25/Wed Feb  4 08:44:19 2009), but not with the
> >     > latest cvs code.
> >     > Any ideas?
> >     > Marius
> >     >
> >     > >
> >
> >
> >
> >
> >
> > >
>
>
> >
>
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