Hi,
On 07/07/2016 12:53 PM, Mark Abraham wrote:
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?
It seems to be a problem of the step number (around 2e+9) to make the
trouble.
What does gmx check say about the
very long trajectory?
gmx check works fine. Giving all the outputs I am used to like:
Step 500000
Coords 500000 ........................
no trouble.
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 :-)
I tried this now it always works for the first half but not for the second.
Is there a way to change the step number? Since the frame number does
not seem to produce the error.
Mark
Thanks,
Basti
On Thu, Jul 7, 2016 at 11:59 AM Sebastian <
sebastian.buchenb...@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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