From: Peter Freddolino (petefred_at_umich.edu)
Date: Fri Aug 21 2015 - 16:44:27 CDT
Have you looked into namd’s use of restart files? With appropriate configuration they regularly produce files that can be used for clean restarts.
Why would you have an ‘exit’ file and not just send a termination signal to the namd process?
> On Aug 21, 2015, at 8:37 AM, Daniel Möller <daniel.moeller3_at_uni-greifswald.de> wrote:
> Is it possible to integrate a feature into NAMD to stop with an external signal, like with a new file in the working directory?
> I know this from CPMD and think it’s quite useful to stop a simulation and don’t lose any progress:
> You just put a file named “EXIT” in the current working directory and the next time the programme looks into this folder (for example to write in the dcd) it will write a restart and exit in a clean way (and will not remove this file). A script, who build the NAMD-scripts and start them, could see this file and stops too (that’s why don’t remove it with the restart writing).
> If a simulation wants to start and see this file, it could remove this (cause if you start a simulation, you don’t want it to end at the same time).
> I’m just asking, because i’m not firm enough in programming to implant this on my own.
> Daniel Möller
> Dipl. Biochem. Daniel Möller
> Biophysical Chemistry
> Institut of Biochemistry
> Unversity of Greifswald
> Felix-Hausdorff-Strasse 4
> 17489 Greifswald - Germany
> Tel +49 3834 86 4406
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