Metadynamics Hills Output

Anthony Debellis adebe... at gmail.com
Wed Mar 29 15:43:55 CEST 2017


Just to close this issue, removing MIN_DISP from the input file spawns 
hills with the desired frequency.

On Wednesday, March 22, 2017 at 6:09:01 PM UTC-4, 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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