[gmx-users] mdrun error
jalemkul at vt.edu
Mon Aug 31 13:31:33 CEST 2015
On 8/31/15 12:41 AM, tasneem kausar wrote:
> I am trying to run final MD.
> The job terminated with the following error message.
> Fatal error:
> The initial cell size (0.875477) is smaller than the cell size limit
> (0.876000), change options -dd, -rdd or -rcon, see the log file for details
> What is the problem with the system?
Your system's dimensions are changing rapidly, which causes a DD failure. Be
sure there's nothing physically wrong before trying to circumvent the issue.
Usually a large expansion or collapse of DD cells indicates physical instability.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
More information about the gromacs.org_gmx-users