GROMACS version: 2024.5
GROMACS modification: No
I am running stochastic dynamics simulations of many molecules in vacuum at low concentration (~1 microM). The box is almost empty so collisions among molecules are infrequent. I am using a relatively long tau_t (25 to 100 ps) and when using domain decomposition I often get this fatal error:
One or more atoms moved too far between two domain decomposition steps.
this does not happen using shorter tau_T (1 ps) where molecules do not move much around, or when using more concentrated systems where collision are more frequent.
My question is, is that a true fatal error in the sense that the DD algorithm cannot work correctly under those conditions or it is a safeguard error because if this happen in a dense system it clearly indicates something very far from equilibrium?