3 particles communicated to PME rank 2 are more than 2/3 times the cut-off out of the domain decomposition cell of their charge group in dimension x?

I got this error while running MD simulation, the simulation stopped at Step 15205000 and Time 30410.00000. background: This is the exact system i ran for ~60ns without any error a few days back.

08 August 2023 1,493 2 View