[gmx-users] Problem with the mdrun_openmpi on cluster

James Starlight jmsstarlight at gmail.com
Mon Mar 14 17:19:36 CET 2016


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

DO="mpiexec -np 64"

$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/



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