[gmx-users] Smallest allowed cell size

[Matthew Hoopes]

Hi,

I received the following error

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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

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Matthew Hoopes
Biophysics Graduate Group
University of California, Davis

mihoopes at ucdavis.edu
530-752-6452
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