[gmx-users] Gromacs 5.0.1 restart simulation

wh signoreguidami at 163.com
Wed Dec 3 00:22:26 CET 2014

Dear Gromacs Users,


Recently when I tried to restart a md simulation from previous one using
convert-tpr with version 5.0.1 , the task failed giving the error message:


X particles communicated to PME node Y are more than a cell length out of
the domain decomposition cell of their charge group


I tried several way to solve it, including modify the equilibration setting
as it said in the gromacs error page, and all failed. If I just run one
simulation for a long time, it will not crash, at least can do further than
the time point it crashed when using restart.

Does anyone have any idea why this happen and how to solve it?  I used the

gmx convert-tpr -s input.tpr -f input.trr -e input.edr -o output.tpr -extend

Any suggestion will be greatly appreciated 

More information about the gromacs.org_gmx-users mailing list