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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