[CP2K:8] Re: printing forces to __STD_OUT__

[Nichols A. Romero]

Teo,

Thanks for the fix. Did you know anything about my LUMO question that I sent
in a seperate posting?

On 4/26/07, Teodoro Laino <teodor... at gmail.com> wrote:
>
> This problem should be fixed now.. In case let us know..teo
>
> On 25 Apr 2007, at 22:57, Nichols A. Romero wrote:
>
> Here you go. I've noticed some really odd behavior at times with the PRINT
> section. For example, the output format of forces (dcd, xmol, atomic) being
> affected by that Trajectory output format, or vice-versa (do not precisely
> recollect).
>
> &MOTION
>   &MD
>     ENSEMBLE NVE
>     STEPS 2
>     TIMESTEP 1.0
>     PV_AVA T
>   &END MD
>   &PRINT
>     &FORCES ON
>       ADD_LAST NUMERIC
>       FILENAME __STD_OUT__
>     &END FORCES
>     &TRAJECTORY ON
>       ADD_LAST NUMERIC
>       FILENAME ./Trajectory.dcd
>       FORMAT DCD
>     &END TRAJECTORY
>     &VELOCITIES ON
>       ADD_LAST NUMERIC
>       FILENAME ./Velocities.dcd
>       FORMAT DCD
>     &END VELOCITIES
>     &STRESS ON
>       ADD_LAST NUMERIC
>       FILENAME __STD_OUT__
>     &END STRESS
>   &END PRINT
> &END MOTION
>
> On 4/25/07, Teodoro Laino <teodor... at gmail.com> wrote:
> >
> > This works:&MOTION
> >   &MD
> >     ENSEMBLE NVE
> >     STEPS 100
> >     TIMESTEP 2.5
> >     TEMPERATURE 298
> >     &NOSE
> >       LENGTH 3
> >       YOSHIDA 3
> >       TIMECON 1000
> >       MTS 2
> >     &END NOSE
> >   &END MD
> >   &PRINT
> >     &FORCES ON
> >       ADD_LAST NUMERIC
> >       FILENAME __STD_OUT__
> >     &END FORCES
> >   &END
> > &END MOTION
> >
> > Can you please post the full MOTION section?
> >
> > On 25 Apr 2007, at 22:46, Nichols A. Romero wrote:
> >
> > This is what I used. Have not tried it without the ADD_LAST NUMERIC.
> >
> >    &FORCES ON
> >       ADD_LAST NUMERIC
> >       FILENAME __STD_OUT__
> >     &END FORCES
> >
> >
> > On 4/25/07, Teodoro Laino < teodor... at gmail.com> wrote:
> > >
> > >
> > > Ciao Nichols,
> > >
> > > If I use the following section it works:
> > >
> > > &MOTION
> > >    &MD
> > >      ENSEMBLE NVE
> > >      STEPS 100
> > >      TIMESTEP 2.5
> > >      TEMPERATURE 298
> > >      &NOSE
> > >        LENGTH 3
> > >        YOSHIDA 3
> > >        TIMECON 1000
> > >        MTS 2
> > >      &END NOSE
> > >    &END MD
> > >    &PRINT
> > >      &FORCES
> > >        FILENAME __STD_OUT__
> > >      &END
> > >    &END
> > > &END MOTION
> > >
> > > Can we know PRECISELY how your MOTION section looks like?
> > > Beware if you use FORMAT DCD (that is implicitly binary) in the
> > > FORCES section of MOTION you will get for sure the error you were
> > > mentioning..
> > >
> > > Cheers
> > > Teo
> > > On 25 Apr 2007, at 22:29, Nichols A. Romero wrote:
> > >
> > > > This is a follow-up to an email that I posted yesterday and that
> > > > Fawzi replied to.
> > > >
> > > > There are two places where one can print the forces to standard out.
> > >
> > > > &FORCE_EVAL&PRINT&FORCES
> > > > and
> > > > &MOTION&PRINT&FORCES
> > > >
> > > > I've only manage to get the former one to print forces to std_out.
> > > > The latter
> > > > one always gives some I/O error. Just FYI.
> > > >
> > > > --
> > > > Nichols A. Romero, Ph.D.
> > > > 1613 Denise Dr. Apt. D
> > > > Forest Hill, MD 21050
> > > > 443-567-8328 (C)
> > > > 410-306-0709 (O)
> > > >
> > > > >
> > >
> > >
> > >
> > >
> > >
> > >
> > >
> >
> >
> >
>
>
> --
> Nichols A. Romero, Ph.D.
> 1613 Denise Dr. Apt. D
> Forest Hill, MD 21050
> 443-567-8328 (C)
> 410-306-0709 (O)
>
>
>
>
>
> >
>


-- 
Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)
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