[gmx-users] Reducing Size of Data

Justin A. Lemkul jalemkul at vt.edu
Thu Mar 12 21:11:06 CET 2009

Jack Shultz wrote:
> Hi,
> I was wondering if there are any ways to reduce the amount of data
> produce or compact it better. On some of my runs mdruns I ran out of
> the default disk space BOINC allocated for my file system to run this
> analysis. If I use the -compact flag, does that affect the size of the
> trajectory files?

Increase nstxout, nstvout, and nstxtcout.  That will reduce the size of the .trr 
and .xtc, which are likely the largest files that you will be writing.  If you 
want to decrease the .xtc file even more, specify xtc_grps.  If the .log and 
.edr files get out of hand, adjust nstlog and nstenergy.  The -compact flag only 
affects the .log file, and is set by default.



Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list