[gmx-users] mdrun don't write a checkpoint file

[Justin Lemkul]

On 10/6/16 7:41 AM, Menig, Simon wrote:
> Hi,
>
>
> I am new to GROMACS and I wanted to run a Coars-Grain simulation but gmx mdrun doesn't write a checkpoint file and I found no solution for my Problem in the Docs or Internet. I hope someone can help me with this problem, I need this files for extending my Simulation (similar to Lysozyme tutorial) . I use GROMACS 5.1, the mdrun command I used is:
>
>
>
> gmx mdrun -s input/name.tpr -o out_trr/name.trr -c output/name.gro -e output/name.edr -g output/name.log -cpo output/name.cpt
>
>
> I also tried the -deffnm option
>
>
> Could this be a bug or is another parameter needed (tried -cpt option) ?
>

That command should produce a checkpoint file every 15 minutes, which is the 
default behavior.  The only reasons that it wouldn't be written are if the run 
terminated abnormally or if you ran out of disk space.  Either way, the .log 
file or stderr/stdout should have informative information.

-Justin

-- 
==================================================

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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