From: Peter Freddolino (petefred_at_umich.edu)
Date: Fri Aug 21 2015 - 16:47:55 CDT
You could start with the manual and readme file. This one helps too: http://www.catb.org/esr/faqs/smart-questions.html
> On Aug 21, 2015, at 8:58 AM, Parag Khuraswar <parag_k_at_citilindia.com> wrote:
>
> 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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