[gmx-users] time estimation script

Mark Abraham Mark.Abraham at anu.edu.au
Wed Feb 28 01:56:31 CET 2007

Martin Höfling wrote:
> Am Dienstag, 27. Februar 2007 schrieb David van der Spoel:
>> but it says at the bottom of the md.log file how many ns/day you will get.
> ah ok, I know what you mean: Setting up a short run ~200 steps or so and then 
> parsing md.log file. That's a good idea. My solution would have been killing 
> mdrun, and parsing the last intact output line and then recalculate ns/day

I would use more than 200 steps, to be sure that the time being reported 
was not dominated by the setup time.

Also you don't need to parse the whole log file; use the unix tail 
utility and parse that output.


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