[gmx-users] TRR file with nstxout= 0

[Justin A. Lemkul]

On 4/27/12 11:22 AM, Steven Neumann wrote:
> Dear Gmx Users,
>
> I am running 2 us simulation in implicit solvent model:
>
> define        = -DPOSRES
> integrator    = sd        ; leap-frog integrator
> nsteps        = 500000000     ; 0.004 * 500000000= 2 us
> dt        = 0.004         ; 4 fs
> ; Output control
> nstxout       = 0
> nstxtcout    = 50000        ; xtc compressed trajectory output every 2 ps
> nstenergy    = 10000      ; save energies every 2 ps
> nstlog        = 10000     ; update log file every 2 ps
>
> How come my trajectory (trr) is being created and takes 80 GB?
>

The default for nstvout is 100, so you're likely getting very frequent output of 
velocities into the .trr file.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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