[gmx-users] help about logfile

[Justin Lemkul]

On 11/17/13 9:06 PM, cqgzc wrote:
> Hi Justin:
> Thanks for your reply.
> I checked the initial setting and the output file about simulation control
> (mdout.mdp and .log file) and found that it's ok. There are some strange
> results related to sample frequency (Statistics over *** steps using ***
> frames in .log file) as described below:
>                   Statistics over 1000001 steps using 40001 frames
> where,
> nsteps=100000,dt=0.001,nstlog=40,nstvout=40,nstxtcout=40,nstcalcenergy=50,nstenergy
> =100
> nstlist=10
>                  Statistics over 6001 steps using 481 frames
> where,
> nsteps=6000,dt=0.001,nstlog=15,nstvout=15,nstxtcout=15,nstcalcenergy=50,nstenergy=100
> nstlist=10
> Specially, when
> nsteps=6000,dt=0.001,nstlog=50,nstvout=50,nstxtcout=50,nstcalcenergy=100,nstenergy=100
> nstlist=10
> It presented the following information:
>                 Statistics over 6001 steps using 121 frames
> Therefore, I really want to know how to control the sample frequency.
>

That's what nstlog is doing.

-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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