Weird forces

[Kyle]

Dear experts,

We still couldn't get it right although we have tried to compile in
different ways.  Could you give us some more details on your platform
(compiler, OS, MPI library, BLAS/LAPACK library, ScaLAPACK library
etc.).  That'll be greatly appreciated.

Thanks.

Best regards,
Kyle



On Mar 2, 2:40 pm, Laino Teodoro <teodor... at gmail.com> wrote:
> Dera Kyle,
>
> this is what I get with today executable:
>
>   ENERGY| Total FORCE_EVAL ( QMMM ) energy (a.u.):            
> -17.167829467231705
>
>         6
>   FORCES| (a.u.)
>    O        -0.0273600235        0.0000000005       -0.0192905160
>    H         0.0055371466        0.0000000000        0.0300429372
>    H         0.0252415319        0.0000000000       -0.0056232711
>    O        -0.0109789207       -0.0000000000       -0.0187157708
>    H        -0.0232318214        0.0000000000        0.0038225897
>    H         0.0307346317        0.0000000000        0.0099562863
>
> Please check your compilation/installation.
> Best Regards,
> Teo
>
> On 2 Mar 2010, at 20:27, Kyle wrote:
>
>
>
> > Dear experts,
>
> > I'm a new user of cp2k and I'm trying to learn to use it starting from
> > regtests.  When I modified a regtest and printed out the forces, they
> > look weird to me.
> > The system has 2 water molecules:  1 QM and 1 MM.  These two molecules
> > are on the same plane (y coordinates are 0).  I've turned off
> > periodicity so that there shouldn't be any forces on y direction, but
> > in the output, I see forces like this:
>
> >        6
> >  FORCES| (a.u.)
> >   O         2.3480705473       -0.1758649026       -0.8433977677
> >   H         0.0546465145        0.2126359382       -0.2627404736
> >   H        -2.3771471785       -0.0367742437        1.1356514635
> >   O         0.0034510142       -0.0004321212        0.0104995913
> >   H        -0.0506123656        0.0004871507       -0.0429205567
> >   H         0.0215013774        0.0001120302        0.0032855353
>
> > Is it wrong?  I've tried exactly the same calculation using an early
> > executable (from 2008) and got this:
>
> >        6
> >  FORCES| (a.u.)
> >   O        -0.0273598561        0.0000000005       -0.0192903618
> >   H         0.0055371483        0.0000000000        0.0300428993
> >   H         0.0252415166        0.0000000000       -0.0056232623
> >   O        -0.0109790737        0.0000000000       -0.0187158940
> >   H        -0.0232318220        0.0000000000        0.0038225881
> >   H         0.0307346315        0.0000000000        0.0099562861
>
> > These forces make much more sense to me, but why is there
> > inconsistency between the two versions? I've uploaded input files in
> > 2H2O.tgz.
>
> > Thanks a lot in advance,
>
> > Yours,
> > Kyle
>
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