[gmx-users] any chance to write avoid writing out trr but only xtc file ?
x.periole at rug.nl
Tue Dec 1 16:45:27 CET 2009
you can define the frequency of writing to the trr file in the mdp file.
nstxout = 0
nstvout = 0
should fix your problem.
On Dec 1, 2009, at 4:30 PM, Jörn-Benjamin Lenz wrote:
> dear users of gromacs,
> i updated my gromacs from 4.0.1 to 4.0.5 and now i am facing the
> following problem:
> using the older version of gromacs I submitted REMD jobs to our
> cluster (which also was updated from suse 10.3 to suse 11.1) and two
> differently formatted output files were generated: trr files and xtc
> since we always are short on disk space in our home folders i did
> the following:
> the trr files were written to the a folder in my home directory on
> our fileserver whereas the xtc files were written to the local
> machine i was using. in order to save disk storage on our fileserver
> (i.e. in /home/joern/...) i deleted the trr files once as soon as
> they were produced and the job on our cluster was still happy and
> wrote the xtc files to my local machine and i was very happy with
> that behaviour.
> using gromacs 4.0.5, again trr and xtc files are written. however,
> as soon as i delete the trr files the mdrun jobs die and the whole
> job finishes without keep on writing the xtc files as it did with
> the older version.
> is there a chance to say gromacs not to write out a trr file at all
> but only a xtc file. without using the mdrun -o command gromacs
> still writes out the standard trajX.trr files. or is this becuase of
> the update from suse 10.3 to suse 11.1 ?
> any help and / or advice is much appreciated !
> many thanks in advance,
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