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

[Guanna Li]

Hi Marcella,

Yes, you are right! Thank you very much!
It was my mistake. Those columns are not all zeros. I am sorry for 
bothering you with this.

Guanna

On Monday, November 2, 2015 at 3:51:09 PM UTC+1, Marcella Iannuzzi wrote:
>
> Are you sure that those columns are all zeros?
> If MTD is running this makes no sense.
> Marcella
>
> 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 <marc... 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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