[gmx-users] TRR file with nstxout= 0

[Steven Neumann]

On Fri, Apr 27, 2012 at 4:28 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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
>
> Thank you
This job crashed due to the quota exceeded. If change my mdp file (with
additional nstvout=0)  using tpbconv and run it from the checkpoint file it
should work then with no trr file?
Steven


> --
> ==============================**==========
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> Justin A. Lemkul
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> 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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
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