feature request: external initiated clean exit

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

Hi,

 

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.

 

Sincerely

 

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
 
http://www.mnf.uni-greifswald.de/institute/institut-fuer-biochemie/biophysik
alische-chemie.html
 
 

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