Re: [Condor-users] condor - Autodock

["Philip Crawford" <p.crawford@xxxxxxxxxxx>]

Nuno,
In addition to the executable, autodock3.exe, you will need to add:
should_transfer_files = YES
And something like:
transfer_input_files = diversity0001.hsg1.dpf,..\hsg1.A.map, ..\hsg1.C.map,
..\hsg1.e.map,
..\hsg1.H.map,..\hsg1.maps.fld,..\hsg1.maps.xyz,..\hsg1.N.map,..\hsg1.O.map,
..\hsg1.S.map,..\pdbq\diversity0001.pdbq,..\hsg1.pdbqs

Arguments = -p diversity0001.hsg1.dpf -l diversity0001.hsg1.dlg

(that is, transfer the .dpf file, the ligand pdbq file, the macromolecule
.pdbqs and all the autogrid map files. You may also need to add the path to
Cygwin1.dll in the transfer_input_files command. I vaguely remember doing
that at one stage when running the NCI Diversity Set using Condor.
 
Cheers,
 
Phil
__________________________________________________
Philip Crawford, B. Comp. Sc., MIEEE
School of Medical Sciences
The University of NSW
Phone: +61-2-9385 2564
Mobile: +61-419-294 698
Fax: +61-2-9385 1059
Email: p.crawford@xxxxxxxxxxx
__________________________________________________

-----Original Message-----
From: condor-users-bounces@xxxxxxxxxxx
[mailto:condor-users-bounces@xxxxxxxxxxx] On Behalf Of Adam Thorn
Sent: Tuesday, 21 March 2006 4:36 AM
To: Condor-Users Mail List
Subject: Re: [Condor-users] condor - Autodock

On Mon, 20 Mar 2006, Nuno Carvalho wrote:

> ok  :-[
> i changed to "queue 7" and the program only runs on the local machine :(

After submitting jobs, condor_q -l -analyze should give you useful 
information about why a job isn't running.

Adam
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