new info for Maui

contrib/ibm_sp@mhpcc/LLnwchem

@@ -0,0 +1,48 @@
+#!/bin/csh
+# @ job_type     = parallel
+# @ notification = always
+# @ notify_user  = ja_nichols@pnl.gov
+# @ class        = tiny
+# @ requirements = (Adapter == "hps_user")
+# @ environment  = COPY_ALL
+# @ min_processors = 2
+# @ max_processors = 4
+# @ cpu_limit = 00:01:00
+# @ queue
+
+# mydir = directory where input/output files reside
+set mydir  = "/u/nichols/nwchem/examples/"
+# nwchem = nwchem exec directory
+set nwchem  = "/u/nichols/nwchem/bin/SP1/nwchem"
+# ldir = local directory where calculation will occur
+set ldir  = "/localscratch/"
+# string file_prefix default e.g., for db and movecs files
+set prefix = "h2o"
+# infile = name of nwchem input file
+set infile = "dft_h2o.nw"
+# outfile = name of nwchem output file
+set outfile = "dft_h2o.out"
+# nodes = nodes assigned at runtime by loadleveler
+set nodes  = `echo $LOADL_PROCESSOR_LIST`
+
+# Pre-execution setup
+rcp ${mydir}${infile} ${nodes[1]}:${ldir}
+
+# Execution steps
+cd ${ldir}
+${nwchem} ${infile} >& ${outfile} -infolevel 2
+
+# Post-execution cleanup
+
+# get output file
+rcp ${nodes[1]}:${ldir}${outfile} ${mydir}
+
+# get data files
+rcp ${nodes[1]}:${ldir}movecs ${mydir}
+rcp ${nodes[1]}:${ldir}${prefix}.db ${mydir}
+rcp ${nodes[1]}:${ldir}fort.7 ${mydir}
+rcp ${nodes[1]}:${ldir}cdfit.dat ${mydir}
+
+# delete files from ${ldir}
+rsh $nodes[1] "cd ${ldir}; rm -f ${infile} ${outfile} fort.7 *.dat *.db movecs"
+

contrib/ibm_sp@mhpcc/intnwchem

@@ -0,0 +1,37 @@
+#!/bin/ksh
+#POE MP_PROCS=2
+#POE SP_NAME=cws1.mhpcc.edu
+##POE MP_HOSTFILE="host.list"
+#POE MP_HOSTFILE=""
+##POE MP_EUILIB=ip
+#POE MP_EUILIB=us
+#POE MP_EUIDEVICE=css0
+#POE MP_PGMMODEL=spmd
+#POE MP_RMPOOL=0
+#POE MP_SAVEHOSTFILE=hosts.used
+#POE MP_INFOLEVEL=1
+#POE MP_LABELIO=no
+#POE MP_PULSE=0
+
+infile=input.file
+outfile=output.file
+
+# pre-execution set up
+#POE MASTER
+  for node in $POE_PROCESSOR_LIST
+  do
+    rcp $infile $node:/localscratch
+  done
+#POE END_MASTER
+
+# poe job goes here
+poejob
+
+# post-execution cleanup
+#POE MASTER
+  for node in $POE_PROCESSOR_LIST
+  do
+    rsh $node rm /localscratch/$infile
+    rsh $node mv /localscratch/$outfile /u/lwaters/mpi/timing/$outfile.$node
+  done
+#POE END_MASTER

contrib/ibm_sp@mhpcc/poesubmit

@@ -0,0 +1,71 @@
+#!/bin/perl
+
+# parse input script to get POE vars, place into temp file
+# echo to temp job file, adding POE_PROCESSOR_LIST setup commands
+open(VARFILE, ">varfile.tmp");
+open(JOBFILE, ">jobfile.tmp");
+
+$first = 1;
+while (<>) {
+  printf JOBFILE $_;
+  if (/^#POE/) {
+    if (/ MASTER/) {
+      printf JOBFILE "if [ \$MASTER = \"true\" ]; then\n";
+    } elsif (/END_MASTER/) {
+      printf JOBFILE "fi\n";
+    } else {
+      printf VARFILE $';
+      $_ = $';
+      /=/;
+      printf VARFILE " export%s\n", $`;
+    }
+  }
+
+  # include commands to set up POE_PROCESSOR_LIST in job file
+  if (/ksh/ || /\/sh/ && $first) {
+    printf JOBFILE "if [ -z \$MP_SAVEHOSTFILE ]; then\n";
+    printf JOBFILE "echo the MP_SAVEHOSTFILE variable must be set\n";
+    printf JOBFILE "exit -1\n";
+    printf JOBFILE "fi\n";
+    printf JOBFILE "POE_PROCESSOR_LIST=`cat \$MP_SAVEHOSTFILE | sed -e /\^!/d | 
+awk '{print \$1}'`\n";
+    printf JOBFILE "iam=`hostname`\n";
+    printf JOBFILE "master=`echo \$POE_PROCESSOR_LIST | awk '{print \$1}'`\n";
+    printf JOBFILE "if [ \$iam = \$master ]; then\n";
+    printf JOBFILE "MASTER=true\n";
+    printf JOBFILE "else\n";
+    printf JOBFILE "MASTER=false\n";
+    printf JOBFILE "fi\n";
+  } elsif (/csh/ && $first) {
+    printf JOBFILE "if (! \$?MP_SAVEHOSTFILE) then\n";
+    printf JOBFILE "echo the MP_SAVEHOSTFILE variable must be set\n";
+    printf JOBFILE "exit -1\n";
+    printf JOBFILE "endif\n";
+    printf JOBFILE "cat \$MP_SAVEHOSTFILE | sed -e /^\\!/d > hosts.tmp\n";
+    printf JOBFILE "set POE_PROCESSOR_LIST = `cat hosts.tmp | awk '{print
+\$1}'`
+\n";
+    printf JOBFILE "/bin/rm hosts.tmp\n";
+    printf JOBFILE "set iam = `hostname`\n";
+    printf JOBFILE "set master = `echo \$POE_PROCESSOR_LIST | awk '{print
+\$1}'`
+\n";
+    printf JOBFILE "if ( \$iam == \$master ) then\n";
+    printf JOBFILE "set MASTER = true\n";
+    printf JOBFILE "else\n";
+    printf JOBFILE "set MASTER = false\n";
+    printf JOBFILE "endif\n";
+  }
+  $first = 0;
+}
+close(VARFILE);
+close(JOBFILE);
+
+# source POE vars and run the input script
+system("chmod +x jobfile.tmp");
+system(". varfile.tmp; /usr/bin/poe jobfile.tmp");
+
+# remove the temp files
+unlink("varfile.tmp");
+unlink("jobfile.tmp");
+