[gmx-users] Long trajectory split

Justin Lemkul jalemkul at vt.edu
Sun Feb 23 16:47:53 CET 2014

On 2/23/14, 10:43 AM, Marcelo Depólo wrote:
> Hey,
> I am running this 1000ns simulation but for some reason mdrun is backing up
> the data in multiple files (.edr.1# - .edr.9#, for instance).
> Is it a normal behavior?

No, that means rather than launching a parallel mdrun process, you're running 
multiple instances of mdrun that are producing output files that are each 
producing their own output files.  Gromacs tools don't overwrite existing files, 
so they backup existing files of the same name.



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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