Metadynamics Hills Output

[Anthony Debellis]

Ok, so I can experiment with the common_iteration_levels value.

But, the more important issue is the spawning of hills.  I will try to make 
a run without MIN_DISP.

On Thursday, March 23, 2017 at 6:35:56 AM UTC-4, Marcella Iannuzzi wrote:

>
> 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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