[CP2K:424] metadynamics output

[Teodoro Laino]

>
> Hi all,
> I do not know how print METADYN output work.

> I set up (you can see partial input)
>   MOTION%FREE_ENERGY%METADYN%PRINT%COLVAR
This prints a file COLVAR (with the value of the colvar at the  
frequency you ask (EACH))

>   MOTION%FREE_ENERGY%METADYN%PRINT%HILLS
this prints a file containing HILLS (whenever they have been added)

>   MOTION%FREE_ENERGY%FREE_ENERGY_INFO
As the name says this is only information about the free energy module..

> but I have only files like
> ... 3HS_colvar-1_1100.metadynLog
> I do not see any files like 3HS_hills* or 3HS_free*  defined
these are exactly the files controlled by those keywords.. if you  
want filename be exactly
what you input then put in front an = sign. i.e.:  FILENAME =mypippo

> In other words, how can I plot the free energy profile as function  
> of collective variable ?
>
This is another question.. that has nothing to do with the above  
print statement.
For that there's an additional program we (Paolo Raiteri and me)  
wrote  named "fes". to compile it go into makefile directory
and type

make fes

you get the executable. to get a fes you can use the cp2k restart  
file that contains all info necessary for producing the fes.
anyway you get some help just launching fes without arguments.

> DCD:consecutive MD do not eliminates dcd file, but they seem to be  
> corrupted.

What does "consecutive" means?
Restarted? there was a problem when restarting (Axel was pointing out  
this problem few time ago) but it should be fixed.
In case you experience other problems with dcd please provide more info.

teo