[gmx-users] Fw: the crashed run
jalemkul at vt.edu
Sun Dec 8 23:07:47 CET 2013
On 12/8/13 6:59 AM, Mahboobeh Eslami wrote:
> thanks for your reply
> please suggest the best command for restart a crashed run.
> i use following command
> mdrun -v -deffnm md -cpi md
> is this command good or not?
If the desired .cpt file is md.cpt, then mdrun -deffnm md -cpi suffices. If you
need a previous .cpt file (i.e. md_prev.cpt), then you must specify its name
explicitly. Depending on why the run crashed, simply restarting may not be
worthwhile. If the crash was due to the system blowing up, it is a waste of
time and you should investigate the crash. If it was a hardware failure, disk
error, etc. then continuing from a checkpoint is fine.
> On Sunday, December 8, 2013 2:18 PM, "jkrieger at mrc-lmb.cam.ac.uk" <jkrieger at mrc-lmb.cam.ac.uk> wrote:
> _prev.cpt might be ok. I think it writes those in case the current cpt causes problems
> On 8 Dec 2013, at 09:57, Mahboobeh Eslami <mahboobeh.eslami at yahoo.com> wrote:
>> hi GMX users
>> i use
> gromacs 4.6.3 double precision for protein ligand complex during the 20 ns. my run crashed, I'm not
> sure that restart my run from cpt file or run a new production.
>> is the result of started again run a reliable like a non crashed run.
>> thanks for your help
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Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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