[CP2K:4] Re: printing forces to __STD_OUT__

[Nichols A. Romero]

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)
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