[Swift-commit] r4282 - SwiftApps/modFTdock

[ketan at ci.uchicago.edu]

Author: ketan
Date: 2011-04-05 14:09:29 -0500 (Tue, 05 Apr 2011)
New Revision: 4282

Added:
   SwiftApps/modFTdock/README
Modified:
   SwiftApps/modFTdock/tc
Log:
Added README

Added: SwiftApps/modFTdock/README
===================================================================
--- SwiftApps/modFTdock/README	                        (rev 0)
+++ SwiftApps/modFTdock/README	2011-04-05 19:09:29 UTC (rev 4282)
@@ -0,0 +1,21 @@
+This package contains the binaries, data and scripts required to run a production grade modFTdock application on Beagle supercomouter of CI/Argonne. The following list provides a brief description of files and directories found in this package:
+
+cf,tc: Configuration and Transformation files for Swift execution. Change path of executable on *tc*
+
+pdb.list.100, pdb.list.1: A 100 and 1 element text list of proteins to be processed. Note that the extensions on the file names are ripped off of the names.
+
+input/: Contains the input data in the form of a list of protein (RNA) files
+
+app/: Folder containing application binary executables and their wrappers
+
+app/modftdock.sh: A wrapper on modFTdock binaries. Takes care of arguments and memory status on Beagle
+
+app/modftdock32, app/modftdock64: The modFTdock binary executables, 32 and 64 bit versions
+
+run.sh: This file contains commandlines to execute runs. Copy and paste the one of your choice on commandline
+
+sites-beagle.xml: A sites configuration file pre-configured for longer runs; change the workdir location
+
+sites-beagle-small.xml: A sites configuration file pre-configured for shorter runs; change the workdir location
+
+ftdock.swift: The Swiftscript file for ftdock application

Modified: SwiftApps/modFTdock/tc
===================================================================
--- SwiftApps/modFTdock/tc	2011-04-05 18:25:16 UTC (rev 4281)
+++ SwiftApps/modFTdock/tc	2011-04-05 19:09:29 UTC (rev 4282)
@@ -1,3 +1,2 @@
 #Put a *complete* path of modftdock.sh here
-pbs modftdock /home/ketan/SwiftApps/modFTdock/app/modftdock.sh null null GLOBUS::maxwalltime="00:10:00"
-#localhost modftdock /home/ketan/SwiftApps/modFTdock/app/modftdock.sh null null GLOBUS::maxwalltime="00:10:00"
+pbs modftdock /home/ketan/SwiftApps/modFTdock/app/modftdock.sh null null GLOBUS::maxwalltime="02:00:00"