[CP2K:2732] Re: constraint/target

Laino Teodoro teodor... at gmail.com
Sun May 23 07:19:11 UTC 2010


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

-------------- next part --------------


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
>>
>>>>> --
>>>>> You received this message because you are subscribed to the  
>>>>> Google Groups "cp2k" group.
>>>>> To post to this group, send email to cp... at googlegroups.com.
>>>>> To unsubscribe from this group, send email to cp2k 
>>>>> +unsub... at googlegroups.com.
>>>>> For more options, visit this group athttp://groups.google.com/ 
>>>>> group/cp2k?hl=en.
>>
>>> --
>>> You received this message because you are subscribed to the  
>>> Google Groups "cp2k" group.
>>> To post to this group, send email to cp... at googlegroups.com.
>>> To unsubscribe from this group, send email to cp2k 
>>> +unsub... at googlegroups.com.
>>> For more options, visit this group athttp://groups.google.com/ 
>>> group/cp2k?hl=en.
>>
>> --
>> You received this message because you are subscribed to the Google  
>> Groups "cp2k" group.
>> To post to this group, send email to cp... at googlegroups.com.
>> To unsubscribe from this group, send email to cp2k 
>> +unsub... at googlegroups.com.
>> For more options, visit this group athttp://groups.google.com/ 
>> group/cp2k?hl=en.
>
> -- 
> You received this message because you are subscribed to the Google  
> Groups "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k 
> +unsub... at googlegroups.com.
> For more options, visit this group at http://groups.google.com/ 
> group/cp2k?hl=en.
>

-------------- next part --------------
A non-text attachment was scrubbed...
Name: test_cns.tgz
Type: application/octet-stream
Size: 91467 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20100523/493b6c07/attachment.obj>
-------------- next part --------------
-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To post to this group, send email to cp... at googlegroups.com.
To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.



More information about the CP2K-user mailing list