[gmx-users] mdrun generate a lot of files with #

Justin Lemkul jalemkul at vt.edu
Thu May 23 19:04:38 CEST 2013

On 5/23/13 12:53 PM, mu xiaojia wrote:
> Dear users,
> I have used gromacs a while, however, sometime, when I run it on
> supercomputer-clusters, I saw mdrun will generate a lot of files with "#",
> which occupied a lot of space, does anyone know why and how to avoid it?
> Thanks
> example, my command"mdrun_mpi -s -deffnm job -cpi -append"
> then besides ordinary md result files,  it will also generate things like:
> #job.xtc.1#   #job.xvg.1#  job

These are backups of previous runs that have been issued with the same command. 
  All Gromacs commands have this behavior - rather than overwriting your files, 
it backs them up.  Either clean up your directories prior to issuing your 
commands, or use unique file names or directories.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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