[gmx-users] weird nst*out problem

[K.A. Feenstra]

Bert de Groot wrote:
> Hi all,
> 
> we have noticed the weird problem that when the simulation time gets large
> compared to nstxout, nstxtcout, or any of the other nst*out parameters,
> then the output frequency in the .xtc, or .trr file becomes inaccurate.

I would think that not the output frequency is inaccurate, but the
calculation that gmxcheck makes. gmxcheck subtracts frame times
in single precision, which is about 6-7 digits. That will go wrong
with times like 300000.312.

Output frequencies, as mdrun determines, are done using step number,
which should be absolutely reliable, since that is all integer work.


-- 
Groetjes,

Anton
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|        | Anton Feenstra                                            |
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