[gmx-users] surprising: what's the reason?

[Tsjerk Wassenaar]

Hi Chetan,

Was it on the same machine/node(s)? Same number of processors? How many
steps until the error? Any difference may cause a different outcome.

Cheers,

Tsjerk
On Mar 12, 2014 5:42 AM, "Chetan Mahajan" <chetanvm10 at gmail.com> wrote:

> Hi
>
> I am testing one MD run using gromacs. 2 days back it ran fine. Today when
> I ran the "exactly same" code again, it gave following error:
>
>
> Increasing the number of cell to communicate in dimension X to 3 for the
> first time
>
> -------------------------------------------------------
> Program mdrun_mpi, VERSION 4.6.3
> Source code file:
> /admin/build/admin/rpms/stampede/BUILD/gromacs-4.6.3/src/mdlib/ns.c, line:
> 2730
>
> Fatal error:
> One of the box vectors has become shorter than twice the cut-off length or
> box_yy-|box_zy| or box_zz has become smaller than the cut-off.
>
> I am confused as to why same run should give different answers on different
> occasions. Is it pointing to something wrong with the gromacs executable I
> have or something else?
>
> Thank you.
>
> regards
> Chetan
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