[gmx-users] restart a stopped simulation after a power failure? correct command
jalemkul at vt.edu
Tue Apr 18 14:22:06 CEST 2017
On 4/18/17 1:21 AM, Adarsh V. K. wrote:
> Dear all,
> I use Gromacs 5.1.4 for protein ligand simulation. How can I restart a
> stopped simulation after a power failure?
> I used the following command to restart the stopped simulation at 6.5 ns.
> *mdrun -s md.tpr -cpi state.cpt*
> Even Though the simulation appeared to be restarted successfully and
> completed required 8.0 ns, the data analysis showed that the simulation was
> stopped at 6.5ns...!!!. ( Not re-started from 6.5 ns and continued till 8.0
What does gmx check tell you about your files, e.g. how many frames does it find
in the trajectory? Does the .log file or stderr/stdout give any clues about how
appending was treated?
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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