[gmx-users] Smallest allowed cell size

[Berk Hess]

Hi,

This sounds like the pgi compiler bug which has been reported before,
although maybe not on one of the gmx lists.
I assume you are compiling with a somewhat older version of pgi.
Update to the newest version of pgi or use gcc.

Berk


> From: mihoopes at ucdavis.edu
> To: gmx-users at gromacs.org
> Date: Wed, 22 Oct 2008 16:52:59 -0700
> Subject: [gmx-users] Smallest allowed cell size
> 
> Hi,
> 
> I received the following error
> 
> -------------------------------------------------------
> Program mdrun, VERSION 4.0
> Source code file: domdec.c, line: 2933
> 
> Fatal error:
> Step 10: The X-size (-32.295326) times the triclinic skew factor (1.000000)
> is smaller than the smallest allowed cell size (1.200000) for domain
> decomposition grid cell 0 0 0
> -------------------------------------------------------
> 
> under the following conditions
> 
> GROMACS 4.0 installed on a Cray XT4 at nics.utk.edu
> 
> #PBS -l walltime=12:00:00,size=16
> aprun -n 16 mdrun -maxh 29.5
> 
> The system has 84272 atoms in a box that is approx. 10x10x10. It works with
> 8 processors but I would think that this is fine divided up between 16
> processors.
> 
> Any suggestions for understanding this error message would be appreciated.
> 
> Thanks,
> Matt
> 
> ---------------------------------------------
> Matthew Hoopes
> Biophysics Graduate Group
> University of California, Davis
> 
> mihoopes at ucdavis.edu
> 530-752-6452
> --------------------------------------------- 
> 
> 
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