Metadynamics Questions: COLVARs yielding unexpected values.

Rolf David rolf.d... at gmail.com
Thu Apr 30 11:51:17 CEST 2015


Glad you found your mistake

For restarting the number of steps is the number of steps the program will 
do (if you say 10 steps, it will do 10 steps from 1 to 10, if you say 10 
steps starting from a restart at step 10, it will do ten from 11 to 20)

When I ran a meta of 10000 steps, adding hills and I need 10000 steps more: 
I write the same input (Meta QM/MM, but i'll think it's basically the same 
for MM or QM)

removing/commenting the COORD_FILE_FORMAT/ COORD_FILE_NAME section in 
&SUBSYS/&TOPOLOGY 
adding the SCF_GUESS (&DFT/&SCF/SCF_GUESS RESTART) reading the last wfn 
(the 10000th one)
adding 

EXT_RESTART
 RESTART_FILE_NAME  name of the last restart (10000th)
 RESTART_DEFAULT FALSE 
 RESTART_COUNTERS          TRUE   (-> so the 1st steps for the 2nd meta 
will be 10001 and other counters (time, nb of hills)
 RESTART_AVERAGES          TRUE (-> to keep track of the averages)
 RESTART_POS                      TRUE
 RESTART_VEL                       TRUE
 RESTART_METADYNAMICS TRUE
 RESTART_RANDOMG           TRUE (-> i think is to keep the same seed)

 (RESTART_THERMOSTAT TRUE if needed)
 (RESTART_QMMM TRUE if needed)
 (RESTART_CELL TRUE if your cell changes)
 (RESTART_WALKERS TRUE if needed)


Also you can use the restart file to restart directly the calculation if 
you're not changing anything : the restart file is basically a CP2K input 
file but I never tried.


On Thursday, April 30, 2015 at 1:23:49 AM UTC+2, Christopher O'Brien wrote:
>
> Thanks so much for your response. I found my mistake in the input. I 
> wrongly assumed that the atoms were numbered from 0, not 1. This should be 
> expected as CP2K is written in FORTRAN, not C or Python. 
>
> Regarding restarting:
> I am unsure of exactly what happens during a restart. By restart, I 
> actually mean continuing the simulation from the last MD step, if I decide 
> that I want more. 
> If I need to add:
> &EXT_RESTART
>   RESTART_METADYNAMICS 
> &END EXT_RESTART
> Do I need to include RESTART_POS, RESTART_VEL in the &EXT_RESTART section? 
> Would I also need to modify the SCF_GUESS (&DFT/&SCF/SCF_GUESS RESTART)?
>
> If I leave the input the same, and simply launch CP2K with the 
> read_restart option, will it simply run the same simulation again, starting 
> from the last step or will it say the simulation is over because it 
> completed all of the requested MD steps?
>
> Thanks again!
>
>
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