From: Parag Khuraswar (parag_k_at_citilindia.com)
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.
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
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.
-- ------------------------ 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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