[gmx-users] mdrun -rdd and -dds flag
manara r. (rm16g09)
rm16g09 at soton.ac.uk
Thu Apr 11 12:17:54 CEST 2013
I am having a problem with a periodic molecule and the domain decomposition, I wish to use a high number of processors (circa 180, but can obviously be reduced) and therefore need to use the -rdd or -dds flags (I believe), how do these value effect the simulation?
The box size is 11.5 x 11.5 x 45.
The polymer contains charged groups every repeating unit.
The error I'm getting is (note this is a test run on my home machine, not the cluster):
There is no domain decomposition for 4 nodes that is compatible with the given box and a minimum cell size of 61.7923 nm
Change the number of nodes or mdrun option -rdd or -dds
More information about the gromacs.org_gmx-users