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

Guanna Li guanna... at gmail.com
Wed Oct 28 17:51:15 CET 2015


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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