[gmx-developers] git gromacs and -dlb

hess at sbc.su.se hess at sbc.su.se
Mon Jun 28 10:23:41 CEST 2010


Hi,

But does dlb get turned on at some point without -dlb?

Berk

> 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
>
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