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PostPosted: Mon Jan 30, 2012 9:53 pm 
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Hi Stefano,
I'm currently using (successfully) Raccoon to run VS on a quad-core (Linux) machine. I've noticed that whenever I run a job, only one of the CPUs is used, the rest remain idle.
Is it possible to run Raccoon such that it utilizes all four CPUs? Modify RunVS.sh, perhaps? That would speed up the runs/shorten the total runtime significantly.
Cheers.
(PS: eagerly awaiting the (January?) releases of the latest Raccoon as well as the stable Fox versions)


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PostPosted: Tue Jan 31, 2012 7:00 pm 
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Hi,

you're right, Raccoon should be able to exploit all CPU's on its own, and doing this from the running script seems to be the best choice. The problem is that it is rather trivial (to me) to do it for Linux, while on Windows it takes a bit more efforts (assuming that one wants to do it with one single script).

A quick way to do this would be to edit and split the RunVS.sh script manually to have them running at the same time on N cpu's.

I was thinking to add this feature in the incoming release, but I've moved it to the next one.
Speaking of which, for Raccoon there is one bug to fix in flexible residues, and to test the support for Vina.

For Fox, there are more bugs for sure (it will be the first beta version!) and, again, I need to test the support for Vina results.
Also, as discussed here, I've just implemented the code for handling hydrated dockings in both the (new) scripts for analyzing virtual screenings and in the Fox GUI.

I know I keep saying that everything is going to be released soon, but between new bugs and new features, it takes always longer than expected (see Hofstadter's Law). Not counting my limited programming skills...

Thanks,

Stefano


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PostPosted: Tue Jan 31, 2012 8:06 pm 
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Yea, I guess for now manually splitting and running several instances of the script is the way to go.
Cheers for that.


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