COLVAR output of a restarting job of metadynamics

Guanna Li guanna... at gmail.com
Wed Oct 28 15:45:47 CET 2015


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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