[gmx-users] Timesteps don't match

[Mark Abraham]

On Fri, Aug 29, 2014 at 10:05 AM, Oliver Schillinger <
o.schillinger at fz-juelich.de> wrote:

> Hi,
> when I minimize a system for 100 steps with nstxout set to 1 I expect to
> get a trajectory with 100 frames.
>

nsteps is the maximum number of steps. If mdrun decides it can't make
further progress, it says so in the log file.


> However, gmxcheck reports 85 frames only and prints several weird messages
> that several timesteps don't match.
> Why is that?
>

Dunno, but since there's no time in a minimization, it's not important.

Mark

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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