[CP2K-user] [CP2K:20976] Why are the minima and fes.dat generated by the graph program inconsistent?

['John' via cp2k]

To whom it may concern,


Why are the minima and fes.dat generated by the graph program inconsistent?

 

I am performing 2D metadynamics for a reaction. After generating the free 
energy surface (FES) and locating the minima with the graph program 
distributed with cp2k, I found the minima located by the graph program to 
be inconsistent.

 

For example, the fes.dat generated with the following command has the 
lowest energy point (2.6472065282, 0.1710029784) and an FES value of 
-0.1132140742.

 

graph.psmp -cp2k -ndim 2 -ndw 1 2 -file multi-walker-mtd-1.restart 
-find-minima

 

The graph program found the lowest energy minima at (2.647207, 0.222007 ) 
with an FES value of -0.105939. I would have expected a minimum with an FES 
value less than or equal to -0.113240742 (the lowest free energy in 
fes.dat).

 

How can I use the graph program to find the lowest energy minimum?  

 

How can I be sure that the graph program has located all the relevant 
minima on the FES?


I have attached the output from the graph program (fes.out), the free 
energy surface file (fes.dat), and the input cp2k restart file used for 
input to the graph program.  Note that I have compressed fes.dat and the 
restart file.


Thank you for your attention.


John J. Low

Argonne National Laboratory

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