RE: How to let NAMD terminate automatically at a given time

Date: Mon Mar 02 2015 - 13:19:08 CST

I believe what the OP is really asking for is a graceful termination after a specified time a la Gromacs. Gromacs will terminate at, say, 99% of the allocated runtime and write out a checkpoint file which can then be used for a smooth restart. This is basically a convenience function to max out the runtime limit. As far as I am aware of there is no equivalence in NAMD and the user would have to find sensible frequency for writing out the restart information for themselves.

From: [] on behalf of Jérôme Hénin []
Sent: 02 March 2015 17:12
To: Namd Mailing List; Dong Luo
Cc: 吕晴
Subject: Re: namd-l: How to let NAMD terminate automatically at a given time

If you use Unix, the "at" command will let you kill the namd job when its time is up. Just write restart files somewhat frequently.


On 2 March 2015 at 16:27, Dong Luo <<>> wrote:
Hi Qing,
If you are running NAMD locally, there is no meaning to restrict the running time since you must own the computer resource. If it's run on cluster, there should be some kind of queue system for you to submit your job. That system will allow you to specify the max time each job that is allowed to run

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