[gmx-users] Huge .trr file

[Bjoern Windshuegel]

Bjoern Windshuegel
Dipl. Biologe
Heinrich-Heine-Universitaet Duesseldorf
Institut fuer Pharmazeutische Chemie
Gebaeude 26.23	               email: windshue at pharm.uni-duesseldorf.de
Universitaetsstrasse 1	       phone: (49)211 811-2525
40225 Duesseldorf                FAX: (49)211 811-3847
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On 1 Apr 2003, Francesco Tordini wrote:

> Dear all, 
> i'm performing a long dynamics run (~5 ns) on an asymmetric membrane
> model. 
> The .trr file is growing very quickly, and now is 14 GB long at 4 ns!
> I'm hoping it will finish well, but my hard disk is nearly full.
> Maybe it's a trivial question, but anyone knows how to reduce the .trr
> output in a sensible manner (for future calculations, obviously)? My
> actual mdp file is:
> 
> integrator               = md
> tinit                    = 0
> dt                       = 0.001
> nsteps                   = 5500000
> nstcomm                  = 1
>                                                                                  
> nstxout                  = 100
> nstvout                  = 100
> nstfout                  = 0
> nstlog                   = 100
> nstenergy                = 250
> nstxtcout                = 1000
> xtc-precision            = 1000
> xtc_grps                 = DPPC DPPE DPPS SOL NA
> 
> Cheers
> 
> Francesco
>

RTFM p.129 (output control)



 
> ------------------------------------------
> 
> Dr. Francesco Tordini
> Università di Milano-Bicocca
> Dipartimento di Biotecnologie e Bioscienze
> P.zza della Scienza, 2 - 20126 Milano
> Tel.  0264483473 / Fax. 0264483478
> cell. 3282794451
> email tordini at tiscalinet.it
> 
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