[gmx-users] Storage of large output files

Joern Lenz JLenz at zbh.uni-hamburg.de
Thu Aug 9 09:46:28 CEST 2007

Hi Monika, 
trjconv -f your_trr_file_is_big.trr -o your_trr_file_is_compresses.xtc
after your run.

or change the frequencies for writing out coordinates, velocities etc in your 
mdp file like:

nstvout       = 1000	; frequency to write velocities to output trajectory,
                                   	; the last velocities are always written
nstxout       = 1000	;frequency to write coordinates to output trajectory,
                                  	; the last coordinate are always written
nstlog        = 1000		;frequency to write energies topology file,
                                 	; last energies are always written

hope that helps

>Monika Sharma
>Thu, 09 Aug 2007 00:03:28 -0700
>Dear All,
>We have started our venture into MD recently, for which we are using our 
>in-house resources. Now that MD runs are giving very large output files like 
>for trr files. The files keep piling up and using spaces on the work 
>machines. This is creating problems with the depletion of space with every 
>run. Can anyone please suggest an "economical and efficient" way how to take 
>backup of such a large files of the order of Gb or so, so that we dont end 
>up piling up our work machines with such files. And the data need to be 
>saved for future references..   
>Thanks in advance..

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