[gmx-users] grid cell out of range
pall.szilard at gmail.com
Tue Dec 8 19:56:45 CET 2015
First obvious thing: v4.6.1 is severely outdated, so is the compiler used,
Does 4.6.7 compiled with something more recent reproduce the issue?
On Mon, Dec 7, 2015 at 6:14 PM, Fabricio Cannini <fcannini at gmail.com> wrote:
> 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:
> And also:
> 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:
> This is the 'water' benchmark:
> Any clues to what might be wrong are welcome.
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users