[CP2K-user] [CP2K:16156] Problems with metadynamics postprocessing

[Jing Hu]

Dear cp2k users and developers

I'm learning the metadynamic recently and met the following problems about 
postprocessing.

The first one is that in the postprocessing of constructing the free energy 
surface, I used 'graph.popt -ndim 2 -ndw 1 2 -file *.restart -find-minima 
-cp2k' to get the minimum point on the free energy surface. I got  three 
sets of data which include two CV values ​​and corresponding free energy 
values, respectively. But awkwardly, I cannot find  the corresponding CV 
value in the original *-COLVAR.metadynLog file and thus fail to find the 
specific structural configuration . So, I want to know how to find the 
structural configuration  corresponding to the minimum point on the free 
energy surface.

The second question is that I tried to use 'graph.popt -ndim 2 -ndw 1 2 
-file *.restart -find path -point-a CVs -point-b CVs -cp2k' to get the path 
between the minimums, but the command lines went wrong as follows:

forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal 
List-Directed Read
Image              PC                Routine            Line        Source  
           
graph.popt         00000000004F55FB  Unknown               Unknown  Unknown
graph.popt         000000000051C5B1  Unknown               Unknown  Unknown
graph.popt         000000000051B2D5  Unknown               Unknown  Unknown
graph.popt         000000000040E935  MAIN__                    330  graph.F
graph.popt         000000000040CA62  Unknown               Unknown  Unknown
libc-2.17.so       00002B42666F4555  __libc_start_main     Unknown  Unknown
graph.popt         000000000040C969  Unknown               Unknown  Unknow

I have no idea about this problem. If someone can offer some help on any 
question between these two, I would be really appreciate!

Regards!
JHu

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