COLVARS and SEGFAULTs

ilya ily... at gmail.com
Tue Nov 11 13:34:23 UTC 2008


Hello again!

I noticed that when you run metadynamics (and set metavars in metadyn
sect) and forget to specify colvars in SUBSYS section (again stupid
mistake, but...) the program makes the first QM force calc (comlete
scf) and then SEGFAULTS (when first actual metadyn step begins). It
would be nice to add some very basic checking of number of
matadynamics colvars and CVs in SUBSYS because it may save a lot of
time for users in future.

Best wishes.
Ilya.


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