Metadynamics Questions: COLVARs yielding unexpected values.
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
adding the SCF_GUESS (&DFT/&SCF/SCF_GUESS RESTART) reading the last wfn
(the 10000th one)
RESTART_FILE_NAME name of the last restart (10000th)
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_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:
> &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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