[CP2K:426] Re: metadynamics output

[Teodoro Laino]

>> 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

Yes and for me it's ok. please see:
http://cp2k.berlios.de/input/ 
InputReference~__ROOT__~MOTION~FREE_ENERGY~METADYN~PRINT~COLVAR.html#FIL 
ENAME

for rules regarding the construction of the filename. Citing:
"controls part of the filename for output. use __STD_OUT__ (exactly  
as written here) for the screen or standard logger. use filename to  
obtain projectname-filename. use ./filename to get filename. A middle  
name (if present), iteration numbers and extension are always added  
to the filename. if you want to avoid it use =filename, in this case  
the filename is always exactly as typed. Please note that this can  
lead to clashes of filenames."


> uhm.. I can try to do it..but I think that I do not understand very  
> well.
>
please open another post on the group for that telling more precisely  
how many colvar and what kind of colvar you have. I will answer..

>
>     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........


I will check it..

teo

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