feature request: external initiated clean exit

From: Daniel Möller (daniel.moeller3_at_uni-greifswald.de)
Date: Fri Aug 21 2015 - 07:37:02 CDT



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

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


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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