COLVAR output of a restarting job of metadynamics

Marcella Iannuzzi marci... at gmail.com
Wed Oct 28 17:17:31 CET 2015



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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