David,

My conclusion so far is that trr file must be used for rerun (we learn
every day, isn't it fabulous !)
and I do not see the bug you pointed out but probably due to the system
I run !!

Well, that sounds like good news.


If we accept to not understand why you got a different
result, yes. At least I can rerun my simulations with more
confidence !!

I am not surprised that the reduced precision trajectories give you big energy differences with -rerun. LJ and bonded energies are very
sensitive to the distances between atoms.

It's possible the reason you didn't see the bug with 3.2 was that your box size is the same for both of your tpr files and your original trajectory, in which case this would cause no problems (the bug was that mdrun failed to update the box sizes from the trajectory rather than the tpr file, but if the box sizes are the same this would make
no difference).

The box is not the same, I choose it different to check !
But ok, I happy that it works that way but I still wonder
why !!

Thanks for your time,
Best
XAvier
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