[Swift-commit] r8121 - in demo/xsede.2014.0425: . app part04m

[wilde at ci.uchicago.edu]

Author: wilde
Date: 2014-08-13 10:17:37 -0500 (Wed, 13 Aug 2014)
New Revision: 8121

Added:
   demo/xsede.2014.0425/app/mdtotk
   demo/xsede.2014.0425/app/viz
Modified:
   demo/xsede.2014.0425/app/mdmaxk
   demo/xsede.2014.0425/part04m/swift.properties
   demo/xsede.2014.0425/setup.midway.sh
Log:
Updating mdlite-based demo, originally targeted for xsede, for use at ATPESC and beyond.

Modified: demo/xsede.2014.0425/app/mdmaxk
===================================================================
--- demo/xsede.2014.0425/app/mdmaxk	2014-08-12 18:15:34 UTC (rev 8120)
+++ demo/xsede.2014.0425/app/mdmaxk	2014-08-13 15:17:37 UTC (rev 8121)
@@ -33,6 +33,6 @@
 
 
 
-' $* | sort -n -k2 | tail -$nfiles | awk '{print $1}'
+' $* | sort -n -k2 | tail -$nfiles # | awk '{print $1}'
 
 # log 1>&2

Added: demo/xsede.2014.0425/app/mdtotk
===================================================================
--- demo/xsede.2014.0425/app/mdtotk	                        (rev 0)
+++ demo/xsede.2014.0425/app/mdtotk	2014-08-13 15:17:37 UTC (rev 8121)
@@ -0,0 +1,37 @@
+#! /bin/sh
+
+log() {
+  printf "\nCalled as: $0: $cmdargs\n\n"
+  printf "Start time: "; /bin/date
+  printf "Running as user: "; /usr/bin/id
+  printf "Running on node: "; /bin/hostname
+  printf "Node IP address: "; /bin/hostname -I
+  printf "\nEnvironment:\n\n"
+  printenv | sort
+}
+
+nfiles=$1
+shift
+
+gawk '
+
+BEGIN { totKe = 0.0; LASTFILE="";}
+
+{
+  if ( $1 == "Step" ) next;
+  if ( (LASTFILE != "") && (FILENAME != LASTFILE)) {
+     printf("%s %f\n", LASTFILE, totKe )
+     totKe = 0.0;
+  }
+  totKe += $3 + 0.0;
+  LASTFILE=FILENAME
+}
+
+#END { printf("tot Ke for %s is %f\n", LASTFILE, totKe ) }
+ END { printf("%s %f\n", LASTFILE, totKe ) }
+
+
+
+' $* | sort -n -k2 | tail -$nfiles # | awk '{print $1}'
+
+# log 1>&2


Property changes on: demo/xsede.2014.0425/app/mdtotk
___________________________________________________________________
Added: svn:executable
   + *

Added: demo/xsede.2014.0425/app/viz
===================================================================
--- demo/xsede.2014.0425/app/viz	                        (rev 0)
+++ demo/xsede.2014.0425/app/viz	2014-08-13 15:17:37 UTC (rev 8121)
@@ -0,0 +1,34 @@
+#! /bin/sh
+
+mdtrj=$1
+vzout=$2
+
+wd=`mktemp -d viz.XXXXXX`
+
+ln $1 $wd
+
+cd $wd
+
+tar zxf *.tgz
+
+cat <<EOF >c-ray-cmds
+# walls
+s	0 -1000 2		99		0.2 0.2 0.2			0.0	0.0
+
+# lights
+l	-50 100 -50
+
+# camera
+#	position	FOV		target
+c	0 6 -17		45		0 -1 0
+EOF
+
+for t in md??.trj; do
+  cat $t c-ray-cmds | c-ray >$t.ppm
+  convert $t.ppm $t.png 
+done
+
+convert -delay 20 md??.trj.png ../$(basename $1 .tgz).gif
+
+# mv md.dat $mdout
+# mv t.gif  $vzout


Property changes on: demo/xsede.2014.0425/app/viz
___________________________________________________________________
Added: svn:executable
   + *

Modified: demo/xsede.2014.0425/part04m/swift.properties
===================================================================
--- demo/xsede.2014.0425/part04m/swift.properties	2014-08-12 18:15:34 UTC (rev 8120)
+++ demo/xsede.2014.0425/part04m/swift.properties	2014-08-13 15:17:37 UTC (rev 8121)
@@ -1,2 +1,2 @@
-site=midway-westmere
-site.midway-westmere.slurm.exclusive=false
+site=midway-sandyb
+site.midway-sandyb.slurm.exclusive=false

Modified: demo/xsede.2014.0425/setup.midway.sh
===================================================================
--- demo/xsede.2014.0425/setup.midway.sh	2014-08-12 18:15:34 UTC (rev 8120)
+++ demo/xsede.2014.0425/setup.midway.sh	2014-08-13 15:17:37 UTC (rev 8121)
@@ -4,7 +4,7 @@
 
 module load ant
 
-PATH=/home/wilde/swift/src/trunk/cog/modules/swift/dist/swift-svn/bin:$PATH
+#PATH=/home/wilde/swift/src/trunk/cog/modules/swift/dist/swift-svn/bin:$PATH
 
 echo Swift version is $(swift -version)