[Swift-commit] r7806 - in demo/xsede.2014.0425: . app part04m src/md
wilde at ci.uchicago.edu
wilde at ci.uchicago.edu
Sun Apr 27 16:16:52 CDT 2014
Author: wilde
Date: 2014-04-27 16:16:51 -0500 (Sun, 27 Apr 2014)
New Revision: 7806
Added:
demo/xsede.2014.0425/app/mdmaxk
Modified:
demo/xsede.2014.0425/part04m/p4.swift
demo/xsede.2014.0425/setup.midway.sh
demo/xsede.2014.0425/src/md/md.c
Log:
Improvements: added app to find most energetic sim. Make md put trajectory in tarfile. IMprive setup for midway demo/test.
Added: demo/xsede.2014.0425/app/mdmaxk
===================================================================
--- demo/xsede.2014.0425/app/mdmaxk (rev 0)
+++ demo/xsede.2014.0425/app/mdmaxk 2014-04-27 21:16:51 UTC (rev 7806)
@@ -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 { maxKe = 0.0; LASTFILE="";}
+
+{
+ if ( $1 == "Step" ) next;
+ if ( (LASTFILE != "") && (FILENAME != LASTFILE)) {
+ printf("%s %f\n", LASTFILE, maxKe )
+ maxKe = 0.0;
+ }
+ Ke = $3 + 0.0;
+ if ( Ke > maxKe ) maxKe = Ke;
+ LASTFILE=FILENAME
+}
+
+END { printf("max Ke for %s is %f\n", LASTFILE, maxKe ) }
+
+
+
+' $* | sort -n -k2 | tail -$nfiles
+
+# log 1>&2
Property changes on: demo/xsede.2014.0425/app/mdmaxk
___________________________________________________________________
Added: svn:executable
+ *
Modified: demo/xsede.2014.0425/part04m/p4.swift
===================================================================
--- demo/xsede.2014.0425/part04m/p4.swift 2014-04-26 21:11:04 UTC (rev 7805)
+++ demo/xsede.2014.0425/part04m/p4.swift 2014-04-27 21:16:51 UTC (rev 7806)
@@ -8,10 +8,10 @@
result = toInt(s[0]);
}
-app (file o, file v) simulation (string npart, string steps, string mass)
+app (file out, file traj) simulation (string npart, string steps, string mass)
{
-# mdviz @o @v 3 npart steps 50 ".0001" mass "0.1 1.0 0.2 0.05 50.0 0.1" 2.5 2.0 randomInt();
- mdviz @o @v 3 npart steps 10 ".0001" mass "0.1 1.0 0.2 0.05 50.0 0.1" 2.5 2.0 randomInt();
+# mdviz @out @traj 3 npart steps 50 ".0001" mass "0.1 1.0 0.2 0.05 50.0 0.1" 2.5 2.0 randomInt();
+ md 3 npart steps 10 ".0001" mass "0.1 1.0 0.2 0.05 50.0 0.1" 2.5 2.0 randomInt() @out @traj;
}
app (file o) analyze (file s[])
@@ -29,15 +29,15 @@
string steps = arg("steps","1000");
string mass = arg("mass",".005");
-file sims[] <simple_mapper; prefix="output/sim_", suffix=".out">;
-file gifs[] <simple_mapper; prefix="output/sim_", suffix=".gif">;
+file sim[] <simple_mapper; prefix="output/sim_", suffix=".out">;
+file trj[] <simple_mapper; prefix="output/sim_", suffix=".trj.tgz">;
foreach i in [0:nsim-1] {
- (sims[i],gifs[i]) = simulation(npart,steps,mass);
+ (sim[i],trj[i]) = simulation(npart,steps,mass);
}
file stats_out<"output/average.out">;
-stats_out = analyze(sims);
+stats_out = analyze(sim);
-file viz_all<"output/all.gif">;
-viz_all = convert(gifs);
+#file viz_all<"output/all.gif">;
+#viz_all = convert(gifs);
Modified: demo/xsede.2014.0425/setup.midway.sh
===================================================================
--- demo/xsede.2014.0425/setup.midway.sh 2014-04-26 21:11:04 UTC (rev 7805)
+++ demo/xsede.2014.0425/setup.midway.sh 2014-04-27 21:16:51 UTC (rev 7806)
@@ -1,6 +1,11 @@
# Load modules
-module unload swift
-module load swift/0.95-RC1
+#module unload swift
+#module load swift/0.95-RC1
+
+module load ant
+
+PATH=/home/wilde/swift/src/trunk/cog/modules/swift/dist/swift-svn/bin:$PATH
+
echo Swift version is $(swift -version)
# Add applications to $PATH
Modified: demo/xsede.2014.0425/src/md/md.c
===================================================================
--- demo/xsede.2014.0425/src/md/md.c 2014-04-26 21:11:04 UTC (rev 7805)
+++ demo/xsede.2014.0425/src/md/md.c 2014-04-27 21:16:51 UTC (rev 7806)
@@ -18,9 +18,11 @@
double acc[], double mass, double dt );
double scale_factor = 2.5, scale_offset = -2.0;
-char default_printinfo[100] = "0.05 1.0 0.2 0.05 50.0 0.1";
-char *printinfo = default_printinfo;
+char *printinfo = "0.05 1.0 0.2 0.05 50.0 0.1";
+char *outfile = "md.dat";
+char *trjfile = "md.trj.tgz";
+
/******************************************************************************/
int main ( int argc, char *argv[] )
@@ -41,7 +43,7 @@
Usage:
- md nd np step_num print_step_num dt mass printinfo scale_factor scale_offset
+ md nd np step_num print_step_num dt mass printinfo scale_factor scale_offset seed outFile trajectoryFile
where
* nd is the spatial dimension (2 or 3);
* np is the number of particles (500, for instance);
@@ -51,6 +53,8 @@
* mass is particle mass;
* printinfo is a string to append to each particle coord
* scale_offset and scale_factor are used to scale particle positions for logging/rendering (FIXME)
+ * seed sets the initial configuration
+
Licensing:
@@ -140,7 +144,7 @@
}
/*
Get any additional args (command-line only)
- md nd np step_num [ step__print_num dt mass printinfo scale_factor scale_offset ]
+ md nd np step_num [ step__print_num dt mass printinfo scale_factor scale_offset randomseed outfile trjfile ]
*/
if ( 4 < argc )
{
@@ -170,6 +174,14 @@
{
seed = atof ( argv[10] );
}
+ if ( 11 < argc )
+ {
+ outfile = argv[11];
+ }
+ if ( 12 < argc )
+ {
+ trjfile = argv[12];
+ }
/*
Report.
@@ -232,7 +244,7 @@
printf ( " Energy P Energy K Relative Energy Error\n" );
printf ( "\n" );
- FILE *ofile = fopen("md.dat","w");
+ FILE *ofile = fopen(outfile,"w");
fprintf (ofile, " Step Potential Kinetic RelativeErr\n" );
step_print = 0;
@@ -276,6 +288,9 @@
free ( force );
free ( pos );
free ( vel );
+ char tarcmd[2000];
+ sprintf(tarcmd,"tar zcf %s md??.trj",trjfile);
+ system(tarcmd);
/*
Terminate.
*/
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