[CP2K:5] Re: printing forces to __STD_OUT__

Teodoro Laino teodor... at gmail.com
Wed Apr 25 22:59:32 CEST 2007


Great! this explains everything.. give some time to fix it..

Thanks
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)
>
> >

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