[gmx-users] Multiple writing to same trajectory issue

[Matthias Ernst]

Dear users,

I usually resume calculation of a trajectory from a checkpoint file
appending to the old files (which, as I learned, is obviously not a good
idea..).
Due to some issue with our queueing system, several jobs that were
marked as depending on each other started at once and all wrote at the
same trajectory file. I noticed this only 10 hours later.

What does Gromacs do if a time frame is written to a trajectory that
already has this time? Is it doubled or discarded? And the same for the
other files (log/edr...)?

I think using trjconv with -e option just until the timestep of the
multiple writing should recover at least the data gained until then, but
is there a possibility to recover and resume my run at that point?

Thanks for your help,
Matthias


-- 
Progress... http://www.phdcomics.com/comics/archive.php?comicid=1611