[CP2K-user] [CP2K:16158] Re: Problems with metadynamics postprocessing

[Marcella Iannuzzi]

Dear JHu

It is not surprising that you do not find exactly the same CV values in 
the *-COLVAR.metadynLog.
The FES generated by graph is reconstructed from the metadynamics 
potential, made of Gaussian contributions centred on the points where the 
trajectory is found when the Gaussian is spawn. 

The second issue is related to an error in reading the input.

Regards
Marcella



On Tuesday, November 2, 2021 at 3:48:01 AM UTC+1 hujin... at gmail.com wrote:

> 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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