[gmx-users] grid cell out of range
fcannini at gmail.com
Mon Dec 7 18:13:45 CET 2015
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:
Which lead me to the 2nd link:
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:
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:
This is the 'water' benchmark:
Any clues to what might be wrong are welcome.
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