[gmx-users] TRR file with nstxout= 0
Justin A. Lemkul
jalemkul at vt.edu
Fri Apr 27 17:28:42 CEST 2012
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
--
========================================
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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