Hi
My understanding is that the bonds involving H-atoms could have very high frequency and so preferably shaked to allow timestep of 1 fs………when try to use this shake command, first of all it leads to very highly negative starting pressure after minimization(shake is off during minimization) and then from 10-20 steps onwards all thermo outputs become nan………I am not sure what’s occurring…I have attached log fiel herewith…….
Thanks
Chetan
log.trialshake (34.4 KB)