[CP2K:7095] Re: COLVAR output of a restarting job of metadynamics

[Guanna Li]

Can anyone help me out form this question?

On Wednesday, October 28, 2015 at 5:51:17 PM UTC+1, Guanna Li wrote:
>
> Marcellar, thank you for your explanations.
> You point to a new question: I confirmed that my MTD was running smoothly 
> and I can view the reaction was "taking place" along the CVs. 
> Then the question would be: why I had zero for columns 4-9 in the first 
> step? I am wondering that maybe columns 4-9 are controlled by the PRINT 
> section and the default settings for them was "OFF"? However, i didn't find 
> any key words related to them in the manual.
>
> Guanna
>
> On Wed, Oct 28, 2015 at 5:17 PM, Marcella Iannuzzi <marci... at gmail.com> 
> wrote:
>
>>
>>
>> Hi 
>>
>> If MTD is running, the columns from 4 to 9 should not be zero.
>> Since you use two CVs, the columns in the *COLVAR* file are
>> Time    CV1    CV2    MTD_Force on CV1       MTD_F on CV2      WallPot_F 
>> on CV1        WallPot_F on CV2    MTDPot       WallPot
>>
>> where the forces and the potentials are intended at the actual position 
>> in the phase space where the trajectory is at that specific time,
>> hence, considering the number of MTD hills already spawned.
>>
>> Regards
>> Marcella
>>
>>
>> On Wednesday, October 28, 2015 at 3:45:47 PM UTC+1, Guanna Li wrote:
>>>
>>> Hi,
>>>
>>> I am a new user of CP2K doing metadynamic simulation. 
>>>
>>> Step1: submit a meta job with two defined CVs and it finished after 
>>> 100000 steps
>>> Step2: continue my meta job by using the output file of XXX.restart  
>>>
>>> Then I found the data of COLVAR.metadynlog of step2 was different from 
>>> the step 1. Can anybody tell me what the meaning of columns 4-9 in the 
>>> COLVAR.metadynlog? 
>>>
>>> COLVAR.metadynlog  Step1:
>>>          Time                 CV1            CV2          
>>>       0.00000000      0.48665      0.01772      0.00000      0.00000     
>>>  0.00000      0.00000      0.00000      0.00000
>>>       0.50000000      0.50674      0.01802      0.00000      0.00000     
>>>  0.00000      0.00000      0.00000      0.00000
>>>       1.00000000      0.52609      0.01830      0.00000      0.00000     
>>>  0.00000      0.00000      0.00000      0.00000 
>>>
>>> Question 1: what are the 4-9 columns?
>>>
>>> COLVAR.metadynlog  Step2:
>>>          Time                
>>>    5000.00000000      0.00294      0.02489     -0.03561     -0.28327     
>>>  1.41194      0.00000      0.02782      0.00498
>>>    5000.50000000      0.00308      0.02640     -0.03240     -0.23322     
>>>  1.38499      0.00000      0.02850      0.00480
>>>    5001.00000000      0.00321      0.02791     -0.02962     -0.18213     
>>>  1.35876      0.00000      0.02911      0.00462
>>>
>>>  Question 2: what are the 2-9 columns? I assumed that the 2nd and 3rd 
>>> columns would be CV1 and CV2, and from the 4th column they should also be 
>>> zero as the output of step1. But apparently they are not. 
>>>  
>>>
>>>
>>>
>>>
>>> -- 
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>
>
>
> -- 
> Guanna from gmail
>
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