[gmx-users] mdrun rerun to large frame numbers

[Mark Abraham]

Hi,

Hmm, that sounds like your very long trajectory is running into some
integer exceeding its maximum size. mdrun proper uses a 64-bit integer for
step number, but doubtless there are dusty corners. Are you able to
estimate which frame number this was? What does gmx check say about the
very long trajectory? To work around it, you can probably just use gmx
trjconv to break the trajectory into parts, but we'd rather find the
problem and fix it :-)

Mark

On Thu, Jul 7, 2016 at 11:59 AM Sebastian <
sebastian.buchenberg at physik.uni-freiburg.de> wrote:

> Hey,
>
> I try to perform an rerun of very long trajectories using mdrun.
> The problem is, that the rerun crashes after it reaches a certain frame
> number with the warning:
>
> there may be something wrong with the energy file XXX.edr
> Found: step=-1983077269, nre=49, nblock=0, time=4.62378e+06.
> Trying to skip frame expect a crash though.
>
> I tried it for three different runs and I get always the same warning.
> The step number is something strange.
>
> Best,
>
> Basti
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