RE: feature request: external initiated clean exit

From: Parag Khuraswar (parag_k_at_citilindia.com)
Date: Fri Aug 21 2015 - 07:58:53 CDT

Hi,

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

Thanks,
Parag
+91 8308806004

From: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] On Behalf Of Daniel Möller
Sent: Friday, August , 2015 6:07 PM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: feature request: external initiated clean exit

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/biophysikalische-chemie.html

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