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
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