[CP2K:2732] Re: constraint/target

[Laino Teodoro]

I have no idea what you do: is it so difficult to understand that  
partial input files are useless?
The syntax of the posted 3 lines looks correct.
In attachment a test file that works.

Triple check what you are doing : focusing mainly on understanding  
what you really do.
I suspect your system is exploding.

Regards and good luck.
Teo

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On 20 May 2010, at 16:44, rupa wrote:

> Hi Teo,
> I got little problem with "Target" again. After using -ve sign for
> target growth (keywords below), I do get target limit 1.0 angstrom,
> but in the 1st step itself and it remains at 1.0 for rest of the
> steps. It does not depend on the step size. This is little strange for
> me.
>
>       TARGET [angstrom] 1.8
>       TARGET_GROWTH [angstrom*fs^-1]  -0.0001
>       TARGET_LIMIT [angstrom] 1.0
>
> Please suggest.
> Thanks
>
> On May 19, 4:18 pm, rupa <shyam... at googlemail.com> wrote:
>> Thanks Teo, I shall try that.
>>
>> On May 19, 3:50 pm, Teodoro Laino <teodor... at gmail.com> wrote:
>>
>>
>>
>>> Arithmetics is based on sign!
>>> What about using a "-" in front of 0.001 ?
>>
>>> Teo
>>
>>> rupa wrote:
>>>> Hi Teo,
>>>> Thanks for the prompt reply. I am sorry for not being clear  
>>>> enough in
>>>> my last mail.
>>>> The section below I have used in my input that implies the  
>>>> target to
>>>> decrease from 1.8 to 1.0 Angstrom, but in trajectory file I find  
>>>> the
>>>> target fixed at 1.8 ?.
>>>> TARGET [angstrom] 1.8
>>>> TARGET_GROWTH [angstrom*fs^-1]  0.001
>>>> TARGET_LIMIT [angstrom] 1.0
>>
>>>> But if I increase the target from 1.0 to 1.8 Angstrom, the section
>>>> below works fine.
>>>> TARGET [angstrom] 1.0
>>>> TARGET_GROWTH [angstrom*fs^-1]  0.001
>>>> TARGET_LIMIT [angstrom] 1.8
>>
>>>> This implies, Target_limit > Target works, but not other way  
>>>> around.
>>>> I hope I am clear enough now.
>>
>>>> Thanks
>>>> Rupa
>>
>>>> On May 19, 3:27 pm, Teodoro Laino <teodor... at gmail.com> wrote:
>>
>>>>> Dear Rupa,
>>
>>>>> the section you have posted:
>>
>>>>>> &COLVAR
>>>>>>       &DISTANCE
>>>>>>        ATOMS 1 6
>>>>>>       &END DISTANCE
>>>>>>     &END COLVAR
>>>>>> &END SUBSYS
>>>>>> ******
>>>>>> &CONSTRAINT
>>>>>>     &COLLECTIVE
>>>>>>       COLVAR 1
>>>>>>       INTERMOLECULAR T
>>>>>>       TARGET [angstrom] 1.8
>>>>>>       TARGET_GROWTH [angstrom*fs^-1]  0.001
>>>>>>       TARGET_LIMIT [angstrom] 1.0
>>>>>>     &END COLLECTIVE
>>>>>>     &LAGRANGE_MULTIPLIERS ON
>>>>>>      COMMON_ITERATION_LEVELS 3
>>>>>>     &END LAGRANGE_MULTIPLIERS
>>>>>> &END CONSTRAINT
>>
>>>>> tells only that you start from a constraint of 1.8 Angstrom and  
>>>>> you
>>>>> increase the constraint of the TARGET_GROWTH amount, Until you  
>>>>> reach a
>>>>> limit of 1.0 Angstrom (in your case the limit is already  
>>>>> reached!).
>>
>>>>> I don't see any problem in the input that you have posted.  
>>>>> Maybe you
>>>>> should try to clarify better your problem.
>>
>>>>> Teo
>>
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