Problem (bug?) in the extended Lagrangian metadynamics with the Langevin thermostat

Sal sria... at
Mon Mar 27 17:19:26 UTC 2017

Dear CP2K developers/users,
I am using extended Lagrangian metadynamics and it looks like there is 
something wrong with how the hills are spanned/written when I try to use 
Langevin thermostat for the metadynamics.
The problem is that when Langevin is turned on hills are spanned twice. I 
have the following lines in my output (without anything between them). It 
seems like it's adding 2 hills instead of 1:

 METADYN| Hills number (17) added.

 METADYN| Hills number (18) added.

In the restart file under the        &SPAWNED_HILLS_POS     directive it 
prints triples of the positions. Something like this:


None of this happens when I turn off the Langevin and use the default 
(velocity re-scaling) thermostat. 
This happens across versions and with the QUICKSTEP module.
So, I'm wondering if this is how it should be. If not, is this just an I/O 
issue or the dynamics is affected too?
I have attached all the files for you to check.


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