Metadynamics Questions: COLVARs yielding unexpected values.

Christopher O'Brien cjobr... at
Wed Apr 29 23:23:48 UTC 2015

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:
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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