[gmx-users] grid cell out of range

[Szilárd Páll]

Hi,

First obvious thing: v4.6.1 is severely outdated, so is the compiler used,
gcc 4.4.
Does 4.6.7 compiled with something more recent reproduce the issue?

Cheers,

--
Szilárd

On Mon, Dec 7, 2015 at 6:14 PM, Fabricio Cannini <fcannini at gmail.com> wrote:

> 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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