[gmx-users] grid cell out of range

[Fabricio Cannini]

Hello

I have a user complaining of the error above when running with a 
cuda-enabled mdrun, says also that the same system runs fine when using 
only cpus. I did a little research and found the following links:

First: http://www.gromacs.org/Documentation/Errors#Range_Checking_error

Which lead me to the 2nd link:
http://www.gromacs.org/Documentation/Terminology/Blowing_Up

And also:
http://www.gromacs.org/Documentation/Terminology/Reproducibility

She insists that the problem is not her input.

As a sainty check, I took the inputs from the '3072' directory of the 
'water' benchmark and ran on her machine with the cuda-enabled mdrun, 
and all went fine.


This is the environment:
GROMACS:	4.6.1
OS:		Centos 6.5 x86_64
CC:		gcc 4.4.7
BLAS/LAPACK:	openblas 0.2.14
FFT:		fftw 3.3.4
CUDA RUNTIME:	6.0-52
CUDA DRIVER:	352.63


Here are the inputs, if anybody wants to take a look:
http://200.204.163.103/gromacs/adh-cubic.tar.bz2

This is the 'water' benchmark:
ftp://ftp.gromacs.org/pub/benchmarks/water_GMX50_bare.tar.gz


Any clues to what might be wrong are welcome.


TIA,
Fabricio