[Swift-commit] r5920 - in SwiftApps/CMTS/scaling: . conf

[davidk at ci.uchicago.edu]

Author: davidk
Date: 2012-09-13 10:57:16 -0500 (Thu, 13 Sep 2012)
New Revision: 5920

Added:
   SwiftApps/CMTS/scaling/scaling.swift
Modified:
   SwiftApps/CMTS/scaling/conf/makena.cf
   SwiftApps/CMTS/scaling/runscaling.sh
Log:
namd scaling test swift script


Modified: SwiftApps/CMTS/scaling/conf/makena.cf
===================================================================
--- SwiftApps/CMTS/scaling/conf/makena.cf	2012-09-12 20:32:18 UTC (rev 5919)
+++ SwiftApps/CMTS/scaling/conf/makena.cf	2012-09-13 15:57:16 UTC (rev 5920)
@@ -7,5 +7,4 @@
 provider.staging.pin.swiftfiles=false
 use.wrapper.staging=false
 
-#app rmsd=$PWD/../rmsd.sh
-#app plot_pd=$PWD/../plot_pd.pl
+#app namd_wrapper=$PWD/../namd_wrapper.sh

Modified: SwiftApps/CMTS/scaling/runscaling.sh
===================================================================
--- SwiftApps/CMTS/scaling/runscaling.sh	2012-09-12 20:32:18 UTC (rev 5919)
+++ SwiftApps/CMTS/scaling/runscaling.sh	2012-09-13 15:57:16 UTC (rev 5920)
@@ -11,7 +11,7 @@
 
 # Function to run Swift
 runswift() {
-   swift -tc.file tc.data -sites.file $1 -config cf runscaling.swift 2>&1 | tee swift.out
+   swift -tc.file tc.data -sites.file $1 -config cf scaling.swift 2>&1 | tee swift.out
 }
 
 # Default settings
@@ -62,7 +62,7 @@
 
 # Do the run
 cd $rundir
-cp ../rmsd.swift .
+cp ../scaling.swift .
 export WORK=$PWD/swiftwork
 mkdir -p $PWD/swiftwork/workers
 

Added: SwiftApps/CMTS/scaling/scaling.swift
===================================================================
--- SwiftApps/CMTS/scaling/scaling.swift	                        (rev 0)
+++ SwiftApps/CMTS/scaling/scaling.swift	2012-09-13 15:57:16 UTC (rev 5920)
@@ -0,0 +1,27 @@
+type file;
+
+app (file out, file err) namd_wrapper (int numnodes, file psf_file, file pdb_file, file coord_restart_file, 
+                                       file velocity_restart_file, file system_restart_file)
+{
+   profile "count" = numnodes;
+   namd_wrapper @psf_file @pdb_file @coord_restart_file @velocity_restart_file @system_restart_file stdout=@out stderr=@err; 
+}
+
+# Range of nodes to test on
+int minNodes=1;
+int maxNodes=2;
+int delta=1;
+
+# Files
+file psf <"h0_solvion.psf">;
+file pdb <"h0_solvion.pdb">;
+file coord_restart <"h0_eq.0.restart.coor">;
+file velocity_restart <"h0_eq.0.restart.vel">;
+file system_restart <"h0_eq.0.restart.xsc">;
+
+foreach nodes in [minNodes:maxNodes:delta] {
+   file output <single_file_mapper; file=@strcat("logs/scaling-", nodes, ".out.txt")>;
+   file error <single_file_mapper; file=@strcat("logs/scaling-", nodes, ".err.txt")>;
+   (output, error) = namd_wrapper(nodes, psf, pdb, coord_restart, velocity_restart, system_restart);
+}
+