[gmx-users] help about logfile

[Justin Lemkul]

On 11/11/13 5:04 AM, guozhicheng222 wrote:
> Hi
>
> I am confusing with the output file (.log) about the sample frequency
> (frames) in my simulation. The average information in .log file is
> 'Statistics over 300001 steps using 3001 frames' where nstxout =4000 and
> nstlog =4000. While, 'Statistics over 300001 steps using 20001 frames',
> appeared in .log file, where nstxout =15 and nstlog =15. In my opinion, the
> former sample frequency should be 75 frames rather than 3001 frames and the
> latter is right. I want to know how can I control the sample frequency,
> arbitrarily.
>

Check to make sure you set nstlog correctly in the first run.  Look for the 
value in the .log file itself.  It is highly unlikely that something so 
fundamental and simple is being executed incorrectly in one run, but correctly 
in another.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

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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