ADL: Using Autodock on a Cluster

Shultz, Jack JShultz at nas.edu
Wed Oct 17 13:26:45 PDT 2007


I am developing a BOINC project with AutoDock, so volunteers over the
internet can donate cpu time to the simulations. Currently I have a
basic functionality where users enter the nsc id and a pdb id and it
downloads all the files from the repositories and formats the files on
the clients. There are several areas to improve. At some point, I want
to write a comprehensive document in case someone else goes this route.

Check it out at http://hydrogenathome.org

Jack

-----Original Message-----
From: autodock-bounces at scripps.edu [mailto:autodock-bounces at scripps.edu]
On Behalf Of Rogers, Michael
Sent: Monday, October 01, 2007 10:57 AM
To: autodock at scripps.edu
Subject: Re: ADL: Using Autodock on a Cluster

Hi Babek,

I've successfully used autodock on condor clusters in both windows and
linux environments.  My understanding of the Autodock4 license is that
clusters aren't a problem.  For the linux environment we used the
standard linux binary.  For the cygwin environment, we recompiled to
allow larger grid sizes (to match the linux grid sizes).  In our
situation, ADT is run on a single machine to prepare jobs which then get
put into the cluster queue.  If you have any questions, I'll do what I
can to answer them.

Mike

Dr. Michael S. Rogers
Karp Research Building 11.006H
Children's Hospital Boston
300 Longwood Ave.
Boston, MA 02115
 

Dear Autodock users, would anyone be able to tell me wether I can use
the Autodock program and ADT in a clustr environment and if so would I
need to download a different version or not? 
 
Are there any licensing or legality issues with using these programs on
a Cluster? 
 
 
Many thanks in advance 
 
Sincerely 
 
Babak  



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