[CP2K:3] Re: printing forces to __STD_OUT__

Teodoro Laino teodor... at gmail.com
Wed Apr 25 22:50:04 CEST 2007


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)
> >
> > >
>
>
>
>
> >

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