[gmx-users] gmx convert-tpr

[Justin Lemkul]

On 6/21/16 2:21 AM, amitbehra at chemeng.iisc.ernet.in wrote:
> Hello gmx_users,
> I was running a simulation and the wall time got exceeded in the cluster.
> I am thinking to use  gmx convert-tpr..... -extend (time)
> Does this method have any drawbacks. If so what other methods can I try to
> resume my simulation.
>

You don't need convert-tpr at all to simply continue a run that ended 
prematurely.  Just add -cpi to your previous mdrun command and it will pick up 
from the last checkpoint and continue.

-Justin

-- 
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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
http://mackerell.umaryland.edu/~jalemkul

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