[gmx-users] Problem with the mdrun_openmpi on cluster

[James Starlight]

Hello,

I am trying to submit job on 64 nodes on mu local cluster using below
combination of software


DO="mpiexec -np 64"
PROG="g_mdrun_openmpi"


$DO $PROG -deffnm sim


obtaining error



Program g_mdrun_openmpi, VERSION 4.5.7
Source code file:
/builddir/build/BUILD/gromacs-4.5.7/src/mdlib/domdec.c, line: 6436

Fatal error:
There is no domain decomposition for 64 nodes that is compatible with
the given box and a minimum cell size of 2.6255 nm
Change the number of nodes or mdrun option -rcon or your LINCS settings

Could someone provide me trivial sollution/

Thanks!

J.