Getting segmentation faults from ReaxFF

[alphataubio]

@Caro

I guess my only question is that why would water behave differently when it is simulated separately vs when it is in the SiO2 system but too far to have any bonds or meaningful van der Walls interactions? and why would the water molecules break into their atomic constituents?
Have you ever seen this before?

It’s possible that there’s an interaction between two elements in your application that has parameters that weren’t trained in the reaxff potential you’re using.

Please read:

ReaxFF error: Non-numeric atom coords - simulation unstable

Also check that your force field satisfies the following physical constraints: ATM r_vdw ≥ r_s ≥ r_p ≥ r_pp ATM r_vdw > rcore2 ATM ecore2 > epsilon ATM eta > 7.2 gamma (QEQ), eta > 8.13 gamma (ACKS2) ATM bcut_acks2 ≥ max(r_s) electronegativity hierarchy ie. chi(O) > chi(N) > chi(C) > chi(H) BND De_s ≥ De_p ≥ De_pp BND p_be2 ≥ p_bo2, p_bo4, p_bo6 BND p_bo6 ≥ p_bo4 ≥ p_bo2 OFD r_pp ≥ r_p ≥ r_s OFD.X.Y.alpha ≥ max(ATM.X.alpha, ATM.Y.alpha) ANG p_pen1 ≥ |p_val1| ANG p_pen1 ≥ |p_val2| TOR V1 ≥ |V2| …