GROMACS version: 2021.4
GROMACS modification: No
I did the NPT equilibration with a pressure of 1 bar using a Berendsen barostat for 50 ns. However, the NPT process crashed at 29 ns with an error message like the following:
43344 particles communicated to PME rank 0 are more than 2/3 times the cut-off out of the domain decomposition cell of their charge group in dimension x. This usually means that your system is not well equilibrated.
I’ve tried changing the barostat to Parrinello-Rahman and other parameters in grompp.mdp. However, it still stalled at 29 ns.
Here is my grompp.mdp:
npt.mdp (2.1 KB)
What should I do?
Please help me.