[gmx-users] Re; .xtc and .trr file is missing

[Justin Lemkul]

On 6/22/15 9:47 PM, RJ wrote:
> Dear Tsjerk,
>
>
> I already set " nstxout-compressed  = 5000      ; write .xtc trajectory every 10.0 ps " in my mdp file

Confirm the settings in the .log file.

> My cpt file checking through gmxcheck are reading the 100 ns as last frame but dont how i miss this .xtc and .trr file? It could happen lack of memory ? Any possible to get those file using the .cpt file? Any suggestion would be appreciated. Thanks.
>

If mdrun fails to write a file due to disk space or file system problems, it 
will exit with a fatal error.  It won't just carry on without writing the 
output.  Checkpoint files will not let you recover a trajectory; they are just 
time points written based on elapsed time, not necessarily even any fixed number 
of MD steps.

-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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