[gmx-developers] git gromacs and -dlb

[Carsten Kutzner]

Hi,

there appears to be an issue with the -dlb flag when turned on
from the very beginning in mdrun. For at least two different
MD systems (incl. dppc with PME) I get errors like

Fatal error:
248 particles communicated to PME node 3 are more than 2/3 times the
cut-off out of the domain decomposition cell of their charge group in
dimension y.

when started with 
mpirun -np 4 mdrun -s ../tpr/ap_1ps.tpr -dlb yes.

With -dlb no everything works fine.

Carsten