ADL: Could I run more than one docking at the same time??

Collignon, Barbara C. collignonbc at ornl.gov
Mon Apr 13 13:11:34 PDT 2009


people use to perform embarrassingly parallel procedures to perform VHTS since
1) using only one single CPU to screen millions of compounds would take thousands of years of calculations.
2) MPI communications affect the scaling when using more than 8000 CPUs (average).

Barbara 

ge-----
From: autodock-bounces at scripps.edu on behalf of Daniel Jana
Sent: Mon 4/13/2009 3:17 PM
To: autodock at scripps.edu
Subject: Re: ADL: Could I run more than one docking at the same time??
 
Hello Mostafa,

Mostafa El-Miligy wrote:
> Could I run more than one docking at the same time without any problem??
>   

Computer programs don't mess up their paperwork as humans do. As long as 
you keep things separate (different files, possibly, different folders) 
things should work fine. Just remember that you don't get much 
performance out of running tons of simulations a single cpu...

Best,
Daniel
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