[gmx-users] Timesteps don't match

Oliver Schillinger o.schillinger at fz-juelich.de
Fri Aug 29 10:05:44 CEST 2014


Hi,
when I minimize a system for 100 steps with nstxout set to 1 I expect to 
get a trajectory with 100 frames.
However, gmxcheck reports 85 frames only and prints several weird 
messages that several timesteps don't match.
Why is that?
Tested with gromacs 4.6.5 and 5.0, serial run as well as a parallel run 
on 12 cores and 2 GPUs, always the same result.
Cheers,
Oliver

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Oliver Schillinger
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