[gmx-users] Extending simulation

Justin Lemkul jalemkul at vt.edu
Tue Oct 13 19:01:19 CEST 2015

On 10/13/15 12:54 PM, thomas knitter wrote:
> Hi there,,
> I also tried to make the simulation picked from it left off. I typed the
> commands below:
> gmx convert-tpr -s em.tpr -extend 100 -o tpxout.tpr
> gmx mdrun -s tpxout.tpr -cpi em.cpt
> After a short while, it says job is terminated. So what do you suggest I do.

Well, why did the job terminate?  What does the .log file tell you?  What about 
stderr/stdout?  Nothing here is diagnostic of any GROMACS issue, so it's 
impossible to provide useful advice.



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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