[CP2K:425] Re: metadynamics output

[luca]

Hi Teo,
thanks for replay.

> > 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
 but I have/had these:
    &PRINT
          &COLVAR
            EACH 50
            FILENAME  3HS_colvar 
          &END COLVAR
          &HILLS
            EACH 50
            FILENAME  3HS_hills
          &END HILLS
        &END PRINT
....
    &FREE_ENERGY_INFO
       EACH 50
       FILENAME  3HS_free
    &END FREE_ENERGY_INFO

> > 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

OK. I compiled it 

> 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.
uhm.. I can try to do it..but I think that I do not understand very well.

> 
> > 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.

    I mean start same run more than once. In the second run dcd file seems to be corrupted.  
    VMD output:
dcdplugin) read_dcdheader: corruption or unrecognized file structure
ERROR) Could not read file........

> 
> teo
> 

Luca