Metadynamics Hills Output

[Marcella Iannuzzi]

Without more information it is hard to guess. 
It is possible that actually your run is not spawning all the hills you 
expect, you have set a MIN_DISP parameter.
The file name of a print-out can keep track of the iteration level.
The innermost iteration level in your case is probably SCF, then comes MD. 
If you do not want to keep track of these iteration levels in the file name 
you have to increase the value of the common_iteration_level.
The best way to understand how it works is to try a couple of different 
values and see what happens to the file name.
You will see that the indexes labelling the MD step disappear, and the 
print-out goes into the same file.
regards
marcella 

On Wednesday, March 22, 2017 at 11:09:01 PM UTC+1, Anthony Debellis wrote:
>
> Dear Sirs,
>
> I am running direct metadynamics with the following input section:
>
> &FREE_ENERGY
>
> METHOD METADYN
>
>    &METADYN
>
>    DO_HILLS .TRUE.
>
>    NT_HILLS 150
>
>    MIN_NT_HILLS 50
>
>    MIN_DISP 0.03
>
>    WW 1.0e-3
>
>
>       &METAVAR
>
>       COLVAR 1
>
>       SCALE 0.02
>
>       &END METAVAR
>
>       &METAVAR
>
>       COLVAR 2
>
>       SCALE 0.02
>
>       &END METAVAR
>
>    &PRINT
>
>       &COLVAR
>
>       COMMON_ITERATION_LEVELS 1
>
>          &EACH
>
>          MD 50
>
>          &END
>
>       &END COLVAR
>
>       &HILLS
>
>       COMMON_ITERATION_LEVELS 1
>
>          &EACH
>
>          MD 50
>
>          &END
>
>       &END HILLS
>
>    &END PRINT
>
>    &END METADYN
>
> &END FREE_ENERGY
>
>
> The run has produced a single COLVAR file but several HILLS files 
> presently numbered from HILLS-1_150 to HILLS-1_600.  The .ener (and COLVAR) 
> file shows that the run is active and presently at step 950.
>
>
> My questions are:
>
> Why has cp2k stopped creating HILLS files?
>
> Should I not see HILLS files created AT LEAST every 150 (NT_HILLS) steps?
>
> Furthermore, why are multiple HILLS files created rather than a single 
> HILLS file as is the case for the COLVAR file?
>
>
> Please help!
>
>
> Regards,
>
> Anthony
>
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