[gmx-users] Debugging

[Kirill Titievsky]

Dear All,

Gromacs seems to just stop running in the middle of half of my
simulations.  No error messages.  Where do I start debugging?  Is
there a debug reporting level in Gromacs?

Symptoms:
The logs get cut off in the middle of a line.  It appears that this
has something to do with atoms ending up outside the box -- the
trajectory files show some files to be outside and restarting the
simulation shows NaN forces on some atoms, even though I'm using soft,
finite potentials.


Many thanks

Kirill Titievsky
Chemical Engineering
MIT