[gmx-users] gromacs error

Justin Lemkul jalemkul at vt.edu
Thu Jul 31 18:37:28 CEST 2014

On 7/31/14, 8:36 AM, Urszula Uciechowska wrote:
> Can anyone help me with this error file? I did not get the log file...

There is no error here.  I assume this is what is concerning:

> Gromacs binary or parallel settings not identical to previous run.
> Continuation is exact, but is not guaranteed to be binary identical,
>   see the log file for details.

This means you're either changing Gromacs versions between runs (bad idea) or 
changing something about how the run is parallelized.  As the message cautions, 
this can lead to differences in behavior that would not have occurred if what 
you were doing was consistent.  Absent any version or command information, 
there's little else to say.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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