[CP2K-user] [CP2K:18082] Re: restart standard MTD from WT-MTD - error

[Marcella Iannuzzi]

Dear Emma

The hills in WT_MTD are defined in a different way and to reconstruct the 
potential the inverse of delta_t is needed. 
In a standard MTD this parameter is not used. Hence, the potential that has 
been already generated cannot be correctly  taken into account in a MTD run 
restarting from WT_MTD. 
It should be easier to keep on running with WT_MTD but attenuating the 
effects of the temperature on the hills' size.

Regards
Marcella

On Friday, November 18, 2022 at 4:28:42 PM UTC+1 
emma.r... at studenti.unipd.it wrote:

> Dear all,
> I performed a well tempered metadynamics (WT-MTD), but my sampling is too 
> poor. The bias factor I set is too low and now I have not enough potential 
> to exit from a deep energy well.
>
> I tried to restart the overmentioned simulation cancelling the input lines 
> referred to the WT in    
> &FREE_ENERGY
>      &METADYN 
> sections in order to restart a standard MTD basically. I restarted also 
> the wavefunction obtained from WT-MTD. However, my job was aborted and I 
> got the following error message
>
> *Found section SPAWNED_HILLS_INVDT while restarting a 
> standard metadynamics run... Cannot restart metadynamics from 
> well-tempered MetaD runs. *  
>
> I would be very grateful if any of you could explain to me the reasons of 
> the message? Is it a problem of method, so I cannot restart a standard MTD 
> from a WT-MTD for inconsistencies in the Physics? Or do I have to remove 
> further line from the restart?
>
> I attach the restart from WT-MTD that I modified as I explained and the 
> output file.
>
> Thank you very much in advance for your collaboration.
> Best regards,
> Emma Rossi
>

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