[gmx-users] Long trajectory split
jalemkul at vt.edu
Sun Feb 23 16:47:53 CET 2014
On 2/23/14, 10:43 AM, Marcelo Depólo wrote:
> 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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