RE: feature request: external initiated clean exit

From: Parag Khuraswar (
Date: Fri Aug 21 2015 - 07:58:53 CDT


Can you help me to run a NAMD job in parallel i.e. across the nodes. Do have any docs related to this.

+91 8308806004

From: [] On Behalf Of Daniel Möller
Sent: Friday, August , 2015 6:07 PM
Subject: namd-l: feature request: external initiated clean exit


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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