[gmx-users] how to understand this sentence

Mark Abraham Mark.Abraham at anu.edu.au
Thu Dec 1 00:45:11 CET 2011


On 1/12/2011 3:25 AM, lina wrote:
> The Y-size of the box (1.999239) times the triclinic skew factor
> (1.000000) is smaller than the number of DD cells (2) times the
> smallest allowed cell size (1.000000)
>
> I don't understand the fatal error message it has been given during a
> simple run,
>
> I tested with large box already, during editconf I used -d 30 already,
>
> it's a very small peptide, the box dimension is   63.95000  60.76600  62.9990

Your system may be too small to parallelize over the number of 
processors you are using (and as usual, it would have been a good idea 
to supply your mdrun command line unless you enjoy wasting time when 
people make wrong guesses).

Mark



More information about the gromacs.org_gmx-users mailing list