Metadynamics Bug report in colvar: DISTANCE

Ata Roudgar rou... at yahoo.com
Thu Mar 3 00:11:50 CET 2011



On Mar 2, 2:01 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> Dear Ata,
>
> finally the situation is clear : the problem is not the CV itself, rather the extended lagrangian scheme, which does not take into account the PBC.


>
> Thanks for pointing this out, we will fix this problem ASAP.
> The correct fix is anyway not to comment the line containing NINT, rather taking care of PBC in the extended lagrangian scheme.
>


As you saw from my input file the jump on CV is not even happen at the
edges of the unitcell, it happens at the center of unitcell. That
means that even PBC does not work correctly. A further research shows
that the best would be to replace NINT to INT function without doing
anything else.


> Just for completeness: if you run a non-lagrangian MTD (which is what 90% of the people do nowadays) you will not see any jump and everything will run OK.

I thought 90% of the people do use lagrangian MTD since it provide a
smooth transition.

Cheers,
Ata


More information about the CP2K-user mailing list