[gmx-users] why g_tune_pme generate .trr file?

Justin Lemkul jalemkul at vt.edu
Tue Oct 16 16:52:40 CEST 2012



On 10/16/12 10:50 AM, Albert wrote:
> hello:
>
>   I am using g_tune_pme to optimize my MD performance by command:
>
> g_tune_pme -np 144 -v -s npt1.tpr -c npt1.gro -launch -x npt1.xtc -g npt1.log
>
>
> here is the parameters which I used in .mdp file:
>
> ; Parameters controlling output writing
> ; nstxout        = 10000        ; Write coordinates to output .trr file every 2 ps
> ; nstvout        = 10000        ; Write velocities to output .trr file every 2 ps
>
> nstxtcout    =10000 ;
> nstenergy    = 5000        ; Write energies to output .edr file every 2 ps
> nstlog        = 5000        ; Write output to .log file every 2 ps
>
>
> as we can see, I've removed the output for .trr file, but the g_tune_pme still
> generate a .trr file called : traj.trr
>
>
> I am wondering why it still generate .trr file? is it possible to disable it
> generate .trr file? I only need the .xtc file.
>

If you comment out these lines, the default value (100) is used, which creates 
very big trajectories.  To suppress .trr output, you need to explicitly set 
nstxout, nstvout, and nstfout to zero.

-Justin

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

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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