[gmx-users] Restart simulation from checkpoint file with fewer nodes

Justin Lemkul jalemkul at vt.edu
Sat May 14 02:58:54 CEST 2016

On 5/13/16 8:53 PM, Husen R wrote:
> Dear all
> Does simulation able to be restarted from checkpoint file with fewer nodes ?
> let's say, at the first time, I run simulation with 3 nodes. At running
> time, one of those nodes is crashed and the simulation is terminated.
> I want to restart that simulation immadiately based on checkpoint file with
> the remaining 2 nodes. does gromacs support such case ?
> I need help.

Have you tried it?  It should work.  You will probably get a note about the 
continuation not being exact due to a change in the number of cores, but the run 
should proceed fine.



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


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