you can define the frequency of writing to the trr file in the mdp file.
using:
nstxout = 0
nstvout = 0
nstfout =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
files
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,
joern
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before
posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
