[gmx-users] mdrun generate a lot of files with #
mark.j.abraham at gmail.com
Thu May 23 20:43:25 CEST 2013
Or take your backup life into your own hands and set the environment
On Thu, May 23, 2013 at 7:04 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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?
>> 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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