| 1 | #!/usr/bin/env perl
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| 2 | #eval 'exec perl $0 $*'
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| 3 | # if 0;
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| 4 |
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| 5 | $prefix = '@prefix@';
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| 6 | $exec_prefix = "@exec_prefix@";
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| 7 | $bindir = "@bindir@";
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| 8 | $scdatadir = "@scdatadir@";
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| 9 |
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| 10 | use POSIX;
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| 11 |
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| 12 | if ($prefix eq '@' . 'prefix@') {
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| 13 | $configurerun = 0;
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| 14 | }
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| 15 | else {
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| 16 | $configurerun = 1;
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| 17 | }
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| 18 |
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| 19 | # The path to the MPQC executable
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| 20 | if ($configurerun) {
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| 21 | $mpqc = "$bindir/mpqc";
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| 22 | }
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| 23 | else {
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| 24 | $mpqc = "mpqc";
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| 25 | }
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| 26 |
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| 27 | # The path to the MPQC executable if it is to be run from the object
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| 28 | # directory.
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| 29 | if (!$configurerun) {
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| 30 | $mpqcobj = "mpqc";
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| 31 | }
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| 32 | else {
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| 33 | $mpqcobj = '@compiledir@/src/bin/mpqc/mpqc';
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| 34 | }
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| 35 |
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| 36 | # The threadgrp specialization
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| 37 | $threadgrp = "none";
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| 38 |
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| 39 | # The memorygrp specialization
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| 40 | $memorygrp = "none";
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| 41 |
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| 42 | # The message specialization
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| 43 | $messagegrp = "none";
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| 44 | $always_use_mpi = '@ALWAYS_USE_MPI@';
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| 45 | if ("$always_use_mpi" eq "yes") {
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| 46 | $messagegrp = "mpi";
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| 47 | }
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| 48 |
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| 49 | # The integral specialization
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| 50 | $integral = "none";
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| 51 |
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| 52 | # The mpi launch command
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| 53 | $launch = '@LAUNCH@';
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| 54 |
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| 55 | # The number of tasks
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| 56 | $ntask = 1;
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| 57 |
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| 58 | # A filename with a list of nodes.
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| 59 | $nodefile = "";
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| 60 |
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| 61 | # A command line argument with a list of nodes.
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| 62 | $nodes = "";
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| 63 |
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| 64 | # A format string to convert a node number to a node name
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| 65 | $nodename = "%d";
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| 66 |
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| 67 | # The number of nodes each job will use.
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| 68 | $nnodeperjob = "nnode";
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| 69 |
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| 70 | # The number of threads each process will use.
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| 71 | $nthreadperproc = 1;
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| 72 |
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| 73 | # The number of processes to run on each node.
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| 74 | $nprocpernode = 1;
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| 75 |
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| 76 | # The number of processes that each job should use.
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| 77 | $nprocperjob = "all";
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| 78 |
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| 79 | # Files machining the given regex will be run sequentially,
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| 80 | # in alphabetical order.
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| 81 | $seq = "";
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| 82 |
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| 83 | # A regex for files to exclude from the runs
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| 84 | $exclude = "";
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| 85 |
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| 86 | # If true, then mpqc with all inputs in the current directory.
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| 87 | $readdir = "";
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| 88 |
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| 89 | # The directory where the input file is to be found.
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| 90 | $inputprefix = "";
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| 91 |
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| 92 | # The directory where the output file is to be placed.
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| 93 | $outputprefix = "";
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| 94 |
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| 95 | # If this is set to one, then a set of extra exclusions will be
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| 96 | # included. This is only useful for the running test suite.
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| 97 | $small = 0;
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| 98 |
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| 99 | # If true, then print out a list of files that would be run
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| 100 | $printfiles = 0;
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| 101 |
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| 102 | # If true, then print out the number of files that would be run
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| 103 | $count = 0;
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| 104 |
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| 105 | # If true, then print out help info and exit
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| 106 | $help = 0;
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| 107 |
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| 108 | # If true, then don't actually run anything
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| 109 | $debug = 0;
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| 110 |
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| 111 | # If true, then print out extra info.
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| 112 | $verbose = 0;
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| 113 |
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| 114 | # If true, then overwrite output files that seem up-to-date
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| 115 | $rerun = 0;
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| 116 |
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| 117 | # If true, then do not overwrite any output file.
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| 118 | $onlynew = 0;
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| 119 |
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| 120 | # If true, then generate unique output file names.
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| 121 | $uniqout = 0;
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| 122 |
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| 123 | # If true, then generate output file names.
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| 124 | $autoout = 0;
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| 125 |
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| 126 | # If true, then do not append nproc, nthread, nnode info to filename.
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| 127 | $simpout = 0;
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| 128 |
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| 129 | # If true, run mpqc from the object directory
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| 130 | $objdir = 0;
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| 131 |
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| 132 | ######################################################################
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| 133 |
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| 134 | use Getopt::Long;
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| 135 |
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| 136 | if (!GetOptions("small!" => \$small,
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| 137 | "launch=s" => \$launch,
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| 138 | "threadgrp=s" => \$threadgrp,
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| 139 | "memorygrp=s" => \$memorygrp,
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| 140 | "messagegrp=s" => \$messagegrp,
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| 141 | "integral=s" => \$integral,
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| 142 | "nnodeperjob=i" => \$nnodeperjob,
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| 143 | "nthreadperproc=i" => \$nthreadperproc,
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| 144 | "nprocpernode=i" => \$nprocpernode,
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| 145 | "nprocperjob=i" => \$nprocperjob,
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| 146 | "seq=s" => \$seq,
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| 147 | "mpqc=s" => \$mpqc,
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| 148 | "readdir=s" => \$readdir,
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| 149 | "outputprefix=s" => \$outputprefix,
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| 150 | "inputprefix=s" => \$inputprefix,
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| 151 | "nodefile=s" => \$nodefile,
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| 152 | "nodes=s" => \$nodes,
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| 153 | "nodename=s" => \$nodename,
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| 154 | "exclude=s" => \$exclude,
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| 155 | "help!" => \$help,
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| 156 | "printfiles!" => \$printfiles,
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| 157 | "rerun!" => \$rerun,
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| 158 | "onlynew!" => \$onlynew,
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| 159 | "uniqout!" => \$uniqout,
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| 160 | "autoout!" => \$autoout,
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| 161 | "simpout!" => \$simpout,
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| 162 | "objdir!" => \$objdir,
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| 163 | "count!" => \$count,
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| 164 | "debug!" => \$debug,
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| 165 | "verbose!" => \$verbose,
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| 166 | )) {
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| 167 | $help=1;
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| 168 | }
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| 169 |
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| 170 | if ("$launch" eq '@' . 'LAUNCH@') {
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| 171 | if ("$messagegrp" eq "mpi") {
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| 172 | $launch = "mpirun [-hf %NODEFILE%] -n %NPROC% %MPQCRUNPROC% %MPQC% [-o %OUTPUT%] %INPUT%";
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| 173 | }
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| 174 | else {
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| 175 | $launch = "%MPQC% [-o %OUTPUT%] %INPUT%";
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| 176 | }
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| 177 | }
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| 178 |
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| 179 | ######################################################################
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| 180 |
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| 181 | if ($help) {
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| 182 | print "Usage: $ARGV[0] [options] [file1.in] [file2.in] ...\n";
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| 183 | print "Options:\n";
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| 184 | print " --mpqc path the mpqc executable to use (value: $mpqc)\n";
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| 185 | print " --objdir run the mpqc exec in the object dir (value: $objdir)\n";
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| 186 | print " --small skip big runs in verification suite (value: $small)\n";
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| 187 | print " --nnodeperjob n run with n nodes per job (value: $nnodeperjob)\n";
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| 188 | print " --nprocpernode n run with n procs per node (value: $nprocpernode)\n";
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| 189 | print " --nprocperjob n run with n procs in each job (value: $nprocperjob)\n";
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| 190 | print " --nthreadperproc n use n threads per process (value: $nthreadperproc)\n";
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| 191 | print " --threadgrp grp use the given threading layer (value: $threadgrp)\n";
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| 192 | print " none: uses MPQC's default\n";
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| 193 | print " proc: does a single threaded run\n";
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| 194 | print " posix: use POSIX threads\n";
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| 195 | print " --messagegrp grp use the given communication layer (value: $messagegrp)\n";
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| 196 | print " none: uses MPQC's default\n";
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| 197 | print " proc: does a single processor run\n";
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| 198 | print " mpi: use MPI\n";
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| 199 | print " --memorygrp grp use the given remote memory layer (value: $messagegrp)\n";
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| 200 | print " none: uses MPQC's default\n";
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| 201 | print " proc: does a single processor run\n";
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| 202 | print " mtmpi: use multi-threaded MPI\n";
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| 203 | print " armci: use ARMCI\n";
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| 204 | print " --integral intgl use the given integral package (value: $integral)\n";
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| 205 | print " none: uses MPQC's default\n";
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| 206 | print " intv3: this package is distributed with MPQC\n";
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| 207 | print " cints: the libint package (required for MP2-R12)\n";
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| 208 | printf " --launch cmd use the given cmd to launch jobs--see below (value: %s)\n",
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| 209 | (($launch eq "")?"<not set>":$launch);
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| 210 | printf " --nodefile file a file listing nodes to use (value: %s)\n",
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| 211 | (($nodefile eq "")?"<not set>":$nodefile);
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| 212 | printf " --nodes nodes a command line list of machines to use (value: %s)\n",
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| 213 | (($nodes eq "")?"<not set>":$nodes);
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| 214 | printf " groups can be given as 8-10,12,15-17 for example\n";
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| 215 | printf " --nodename fmt converts node num to name (value: %s)\n", $nodename;
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| 216 | printf " --seq regex run inputs matching reqex sequentially (value: %s)\n",
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| 217 | (("$seq" eq "")?"<not set>":"$seq");
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| 218 | printf " --exclude regex exclude files matching regex (value: %s)\n",
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| 219 | (("$exclude" eq "")?"<not set>":"$exclude");
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| 220 | printf " --readdir dir run mpqc on dir/*.in files (value: %s)\n",
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| 221 | (($readdir eq "")?"<not set>":$readdir);
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| 222 | print " --count print the number of input files that would be run\n";
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| 223 | print " --printfiles print the list of input files that would be run\n";
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| 224 | print " --rerun overwrite output file, even if up-to-date\n";
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| 225 | print " --onlynew do not overwrite output file, even if not up-to-date\n";
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| 226 | print " --uniqout generate unique output filenames\n";
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| 227 | print " --autoout generate output filenames\n";
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| 228 | print " --verbose print out what action is to be taken on each file\n";
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| 229 | print " --debug don't actually run mpqc\n";
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| 230 | print " --help print this help\n";
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| 231 | print "\n";
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| 232 | print "The launch command can contain special strings that will be substituted.\n";
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| 233 | print "These are:\n";
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| 234 | print " %MPQC% The MPQC program.\n";
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| 235 | print " %INPUT% The input filename.\n";
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| 236 | print " %OUTPUT% The output filename.\n";
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| 237 | print " %NPROC% The number of processes to start.\n";
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| 238 | print " %NODEFILE% The name of a file containing the node names.\n";
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| 239 | print " %NODELIST% A comma separated list of node names.\n";
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| 240 | print " For these last two, if they are contained within square brackets\n";
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| 241 | print " and a substitution is not available, then everything within the\n";
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| 242 | print " the brackets is removed.\n";
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| 243 | print "Examples of the launch argument:\n";
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| 244 | print " mpirun [-hf %NODEFILE%] -n %NPROC% %MPQC% [-o %OUTPUT%] %INPUT%\n";
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| 245 | print " mpirun [-H %NODELIST%] -n %NPROC% %MPQC% [-o %OUTPUT%] %INPUT%\n";
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| 246 | exit 0;
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| 247 | }
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| 248 |
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| 249 | ######################################################################
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| 250 |
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| 251 | if ($objdir) {
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| 252 | $mpqc = $mpqcobj;
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| 253 | }
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| 254 |
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| 255 | ######################################################################
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| 256 |
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| 257 | @nodelist = ();
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| 258 | if ($nodes ne "") {
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| 259 | $nodes =~ s/-/../g;
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| 260 | foreach my $i (eval $nodes) {
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| 261 | $nodelist[$#nodelist + 1] = sprintf "$nodename", $i;
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| 262 | }
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| 263 | }
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| 264 | elsif ("$nodefile" eq "" && exists($ENV{"PBS_NODEFILE"})) {
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| 265 | $nodefile=$ENV{"PBS_NODEFILE"};
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| 266 | }
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| 267 | if ("$nodefile" ne "" && -f "$nodefile") {
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| 268 | my %nodesfound = {};
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| 269 | open(NODEFILE,"<$nodefile");
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| 270 | while(<NODEFILE>) {
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| 271 | if (/(\S+)/) {
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| 272 | my $nodename = $1;
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| 273 | if (!exists($nodesfound{$nodename})) {
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| 274 | $nodelist[$#nodelist + 1] = $nodename;
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| 275 | $nodesfound{$nodename} = 1;
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| 276 | }
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| 277 | }
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| 278 | }
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| 279 | close(NODEFILE);
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| 280 | }
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| 281 |
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| 282 | if ($#nodelist == -1) {
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| 283 | $nnode = 1;
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| 284 | }
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| 285 | else {
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| 286 | $nnode = $#nodelist + 1;
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| 287 | }
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| 288 |
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| 289 | if ($nnodeperjob eq "nnode") {
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| 290 | $nnodeperjob = $nnode;
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| 291 | }
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| 292 |
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| 293 | if ($nprocperjob eq "all") {
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| 294 | $nprocperjob = $nnodeperjob * $nprocpernode;
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| 295 | }
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| 296 |
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| 297 | if ($messagegrp eq "none" && $nprocperjob > 1) {
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| 298 | $messagegrp = "mpi";
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| 299 | }
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| 300 |
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| 301 | if ($messagegrp eq "proc") {
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| 302 | $ENV{"MESSAGEGRP"} = "<ProcMessageGrp>:()";
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| 303 | }
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| 304 | elsif ($messagegrp eq "mpi") {
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| 305 | $ENV{"MESSAGEGRP"} = "<MPIMessageGrp>:()";
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| 306 | }
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| 307 |
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| 308 | $nnodeperjob = POSIX::ceil($nprocperjob / $nprocpernode);
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| 309 |
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| 310 | @jobnodes = ();
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| 311 | %jobnnodes = {};
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| 312 | %nodelist = {};
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| 313 | %nodefile = {};
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| 314 | $maxjobs = 0;
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| 315 | while (($maxjobs + 1) * $nnodeperjob <= $nnode) {
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| 316 | $jobnnodes[$maxjobs++] = $nnodeperjob;
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| 317 | }
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| 318 |
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| 319 | if ($maxjobs == 0) {
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| 320 | die "requested $nnodeperjob nodes but have $nnode nodes";
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| 321 | }
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| 322 |
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| 323 | $nodesbegin = 0;
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| 324 | foreach my $i (0..$maxjobs-1) {
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| 325 | my $nodesend = $nodesbegin + $jobnnodes[$i];
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| 326 | my @slice = (@nodelist)[$nodesbegin..($nodesend-1)];
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| 327 | $jobnodes{$i} = \@slice;
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| 328 | $nodesbegin = $nodesend;
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| 329 | foreach my $j (@slice) {
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| 330 | if ($nodelist{$i} eq "") { $nodelist{$i} = $j; }
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| 331 | else { $nodelist{$i} = sprintf "%s,%s", $nodelist{$i}, $j; }
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| 332 | }
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| 333 | $nodefile{$i} = ".tmp.nodefile.$$.$i";
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| 334 | open(NODEFILE,">" . $nodefile{$i});
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| 335 | foreach my $proc (1..$nprocpernode) {
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| 336 | foreach my $j (@slice) {
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| 337 | printf NODEFILE "%s\n", $j;
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| 338 | }
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| 339 | }
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| 340 | close(NODEFILE);
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| 341 | }
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| 342 |
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| 343 | ######################################################################
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| 344 |
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| 345 | if ($threadgrp eq "none" && $nthreadperproc > 1) {
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| 346 | $threadgrp = "posix";
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| 347 | }
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| 348 |
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| 349 | if ($threadgrp eq "proc") {
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| 350 | $ENV{"THREADGRP"} = "<ProcThreadGrp>:()";
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| 351 | }
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| 352 | elsif ($threadgrp eq "posix") {
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| 353 | $ENV{"THREADGRP"} = "<PthreadThreadGrp>:(num_threads=$nthreadperproc)";
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| 354 | }
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| 355 |
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| 356 | ######################################################################
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| 357 |
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| 358 | if ($memorygrp eq "proc") {
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| 359 | $ENV{"MEMORYGRP"} = "<ProcMemoryGrp>:()";
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| 360 | }
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| 361 | elsif ($memorygrp eq "mtmpi") {
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| 362 | $ENV{"MEMORYGRP"} = "<MTMPIMemoryGrp>:()";
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| 363 | }
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| 364 | elsif ($memorygrp eq "armci") {
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| 365 | $ENV{"MEMORYGRP"} = "<ARMCIMemoryGrp>:()";
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| 366 | }
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| 367 |
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| 368 | ######################################################################
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| 369 |
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| 370 | if ($integral eq "cints") {
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| 371 | $ENV{"INTEGRAL"} = "<IntegralCints>:()";
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| 372 | }
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| 373 | elsif ($integral eq "intv3") {
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| 374 | $ENV{"INTEGRAL"} = "<IntegralV3>:()";
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| 375 | }
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| 376 |
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| 377 | ######################################################################
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| 378 |
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| 379 | $usingthreads = 0;
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| 380 | if ($maxjobs > 1) {
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| 381 | require threads;
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| 382 | require threads::shared;
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| 383 | $usingthreads = 1;
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| 384 | }
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| 385 |
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| 386 | ######################################################################
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| 387 |
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| 388 | # autoflush output
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| 389 | $| = 1;
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| 390 |
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| 391 | @allfiles = reverse(get_file_list());
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| 392 |
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| 393 | my @seqfiles : shared = ();
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| 394 | my @files : shared = ();
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| 395 | foreach my $file (@allfiles) {
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| 396 | if ("$seq" ne "" && ($file =~ /$seq/)) {
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| 397 | $seqfiles[$#seqfiles+1] = $file;
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| 398 | }
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| 399 | else {
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| 400 | $files[$#files+1] = $file;
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| 401 | }
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|---|
| 402 | }
|
|---|
| 403 |
|
|---|
| 404 | if ($count) {
|
|---|
| 405 | printf "%d\n", $#allfiles + 1;
|
|---|
| 406 | exit;
|
|---|
| 407 | }
|
|---|
| 408 |
|
|---|
| 409 | if ($printfiles) {
|
|---|
| 410 | foreach my $i (@allfiles) {
|
|---|
| 411 | printf "%s\n", "$i";
|
|---|
| 412 | }
|
|---|
| 413 | exit;
|
|---|
| 414 | }
|
|---|
| 415 |
|
|---|
| 416 |
|
|---|
| 417 | printf "Running a maximum of %d jobs at a time.\n", $maxjobs;
|
|---|
| 418 | printf "Running %d processes per job.\n", $nprocperjob;
|
|---|
| 419 | printf "Running %d threads per process.\n", $nthreadperproc;
|
|---|
| 420 | foreach my $i (0..$maxjobs-1) {
|
|---|
| 421 | print "Nodes in slot $i:";
|
|---|
| 422 | foreach my $j (@{$jobnodes{$i}}) {
|
|---|
| 423 | printf " \"%s\"", $j;
|
|---|
| 424 | }
|
|---|
| 425 | print "\n";
|
|---|
| 426 | }
|
|---|
| 427 | printenvvar("MESSAGEGRP");
|
|---|
| 428 | printenvvar("THREADGRP");
|
|---|
| 429 | printenvvar("MEMORYGRP");
|
|---|
| 430 | printenvvar("SCLIBDIR");
|
|---|
| 431 | printenvvar("INTEGRAL");
|
|---|
| 432 |
|
|---|
| 433 | $thecount = 0;
|
|---|
| 434 | $n = 0;
|
|---|
| 435 |
|
|---|
| 436 | if ($usingthreads) {
|
|---|
| 437 | @threads = ();
|
|---|
| 438 |
|
|---|
| 439 | foreach my $jobnum (0..$maxjobs-1) {
|
|---|
| 440 | my $thr = threads->new(\&jobrunner, $jobnum);
|
|---|
| 441 | $threads[$#threads+1] = $thr;
|
|---|
| 442 | }
|
|---|
| 443 |
|
|---|
| 444 | foreach my $thr (@threads) {
|
|---|
| 445 | $thr->join();
|
|---|
| 446 | }
|
|---|
| 447 |
|
|---|
| 448 | @threads = ();
|
|---|
| 449 | }
|
|---|
| 450 | else {
|
|---|
| 451 | foreach my $jobnum (0..$maxjobs-1) {
|
|---|
| 452 | jobrunner($jobnum);
|
|---|
| 453 | }
|
|---|
| 454 | }
|
|---|
| 455 |
|
|---|
| 456 | foreach $i (values(%nodefile)) {
|
|---|
| 457 | unlink "$i";
|
|---|
| 458 | }
|
|---|
| 459 |
|
|---|
| 460 | sub get_next_file {
|
|---|
| 461 | my $jobnum = shift;
|
|---|
| 462 | lock(@seqfiles) if ($usingthreads);
|
|---|
| 463 | if ($#seqfiles >= 0 && $jobnum == 0) {
|
|---|
| 464 | return pop(@seqfiles);
|
|---|
| 465 | }
|
|---|
| 466 | lock(@files) if ($usingthreads);
|
|---|
| 467 | if ($#files >= 0) {
|
|---|
| 468 | return pop(@files);
|
|---|
| 469 | }
|
|---|
| 470 | return "";
|
|---|
| 471 | }
|
|---|
| 472 |
|
|---|
| 473 | sub jobrunner {
|
|---|
| 474 | my $jobslot = shift;
|
|---|
| 475 |
|
|---|
| 476 | my $file;
|
|---|
| 477 |
|
|---|
| 478 | while ( ($file = get_next_file($jobslot)) ne "") {
|
|---|
| 479 | my $out = outfile("$file");
|
|---|
| 480 | $out = "$outputprefix$out";
|
|---|
| 481 | my $in = "$inputprefix$file";
|
|---|
| 482 | my $cmd = "$launch";
|
|---|
| 483 | $cmd =~ s/%MPQC%/$mpqc/;
|
|---|
| 484 | $cmd =~ s/%NPROC%/$nprocperjob/;
|
|---|
| 485 | $cmd =~ s/%INPUT%/$in/;
|
|---|
| 486 |
|
|---|
| 487 | my $mpqcrunproc = "$scdatadir/mpqcrunproc $mpqc";
|
|---|
| 488 | if (exists($ENV{MESSAGEGRP})) {
|
|---|
| 489 | $mpqcrunproc = "$mpqcrunproc " . &isoencode("$ENV{MESSAGEGRP}");
|
|---|
| 490 | }
|
|---|
| 491 | else {
|
|---|
| 492 | $mpqcrunproc = "$mpqcrunproc none";
|
|---|
| 493 | }
|
|---|
| 494 | if (exists($ENV{THREADGRP})) {
|
|---|
| 495 | $mpqcrunproc = "$mpqcrunproc " . &isoencode("$ENV{THREADGRP}");
|
|---|
| 496 | }
|
|---|
| 497 | else {
|
|---|
| 498 | $mpqcrunproc = "$mpqcrunproc none";
|
|---|
| 499 | }
|
|---|
| 500 | if (exists($ENV{MEMORYGRP})) {
|
|---|
| 501 | $mpqcrunproc = "$mpqcrunproc " . &isoencode("$ENV{MEMORYGRP}");
|
|---|
| 502 | }
|
|---|
| 503 | else {
|
|---|
| 504 | $mpqcrunproc = "$mpqcrunproc none";
|
|---|
| 505 | }
|
|---|
| 506 | if (exists($ENV{INTEGRAL})) {
|
|---|
| 507 | $mpqcrunproc = "$mpqcrunproc " . &isoencode("$ENV{INTEGRAL}");
|
|---|
| 508 | }
|
|---|
| 509 | else {
|
|---|
| 510 | $mpqcrunproc = "$mpqcrunproc none";
|
|---|
| 511 | }
|
|---|
| 512 | $cmd =~ s|%MPQCRUNPROC%|$mpqcrunproc|;
|
|---|
| 513 |
|
|---|
| 514 | $cmd = substitute_optional_parameter($cmd, "%OUTPUT%", "$out");
|
|---|
| 515 | $cmd = substitute_optional_parameter($cmd, "%NODELIST%", $nodelist{$jobslot});
|
|---|
| 516 | $cmd = substitute_optional_parameter($cmd, "%NODEFILE%", $nodefile{$jobslot});
|
|---|
| 517 |
|
|---|
| 518 | printf "starting in slot %d: %s\n", $jobslot, "$cmd";
|
|---|
| 519 | $cmd = "true" if ($debug);
|
|---|
| 520 | $pid = fork();
|
|---|
| 521 | if ($pid == 0) {
|
|---|
| 522 | exec("$cmd");
|
|---|
| 523 | die "exec returned";
|
|---|
| 524 | }
|
|---|
| 525 | waitpid($pid,'');
|
|---|
| 526 | }
|
|---|
| 527 | }
|
|---|
| 528 |
|
|---|
| 529 | sub get_file_list {
|
|---|
| 530 | my @dirfiles;
|
|---|
| 531 | my @argfiles;
|
|---|
| 532 |
|
|---|
| 533 | if ($readdir ne "") {
|
|---|
| 534 | opendir(DIR,"$readdir");
|
|---|
| 535 | @tdirfiles = sort(readdir(DIR));
|
|---|
| 536 | foreach my $j (@tdirfiles) {
|
|---|
| 537 | if ($j =~ /\.in$/) {
|
|---|
| 538 | $dirfiles[$#dirfiles+1] = $j;
|
|---|
| 539 | }
|
|---|
| 540 | }
|
|---|
| 541 | closedir(DIR);
|
|---|
| 542 | }
|
|---|
| 543 |
|
|---|
| 544 | @argfiles = sort(@ARGV);
|
|---|
| 545 |
|
|---|
| 546 | my @allfiles = (@dirfiles, @argfiles);
|
|---|
| 547 |
|
|---|
| 548 | my @files;
|
|---|
| 549 |
|
|---|
| 550 | foreach my $infile (@allfiles) {
|
|---|
| 551 | my $out = outfile("$infile");
|
|---|
| 552 | $out = "$outputprefix$out";
|
|---|
| 553 | $in = "$inputprefix$infile";
|
|---|
| 554 | $issmall = (!($in =~ /ccpc?v[dtq5]z/));
|
|---|
| 555 | if ($in =~ /^(cl|hsos|u)scf_.*6311gss/) {
|
|---|
| 556 | $issmall = 0;
|
|---|
| 557 | }
|
|---|
| 558 | if ($in =~ /^basis2_/) {
|
|---|
| 559 | $issmall = 0;
|
|---|
| 560 | }
|
|---|
| 561 | if ($in =~ /^orthog_.*(hfs|zapt2|mp2)/) {
|
|---|
| 562 | $issmall = 0;
|
|---|
| 563 | }
|
|---|
| 564 | if ($in =~ /^dft_/) {
|
|---|
| 565 | $issmall = 0;
|
|---|
| 566 | }
|
|---|
| 567 | if ($in =~ /^symm1_cub/) {
|
|---|
| 568 | $issmall = 0;
|
|---|
| 569 | }
|
|---|
| 570 | if ($in =~ /^methods_/) {
|
|---|
| 571 | $issmall = 0;
|
|---|
| 572 | }
|
|---|
| 573 | if ($in =~ /^basis[12]_.*pc[234]/) {
|
|---|
| 574 | $issmall = 0;
|
|---|
| 575 | }
|
|---|
| 576 | if ($in =~ /^mbpt_mp2r12_c6h6_multipass/) {
|
|---|
| 577 | $issmall = 0;
|
|---|
| 578 | }
|
|---|
| 579 | if ($exclude ne "" && $in =~ /$exclude/) {
|
|---|
| 580 | if ($verbose) {
|
|---|
| 581 | print "$in: excluded by --exclude option\n";
|
|---|
| 582 | }
|
|---|
| 583 | }
|
|---|
| 584 | if (!$rerun
|
|---|
| 585 | && (-f "$out")
|
|---|
| 586 | && ($onlynew
|
|---|
| 587 | || (-M "$out" < -M "$in" && (! -f "$mpqc" || -M "$out" < -M "$mpqc")))) {
|
|---|
| 588 | if ($verbose) {
|
|---|
| 589 | print "$in: skipping: $out up-to-date\n";
|
|---|
| 590 | }
|
|---|
| 591 | }
|
|---|
| 592 | elsif ($small && ! $issmall) {
|
|---|
| 593 | if ($verbose) {
|
|---|
| 594 | print "$in: skipping due to --small option\n";
|
|---|
| 595 | }
|
|---|
| 596 | }
|
|---|
| 597 | else {
|
|---|
| 598 | if ($verbose) {
|
|---|
| 599 | print "$in: will be run\n";
|
|---|
| 600 | }
|
|---|
| 601 | $files[$#files+1] = "$infile";
|
|---|
| 602 | }
|
|---|
| 603 | }
|
|---|
| 604 |
|
|---|
| 605 | return @files;
|
|---|
| 606 | }
|
|---|
| 607 |
|
|---|
| 608 | sub outfile {
|
|---|
| 609 | my $in = shift;
|
|---|
| 610 |
|
|---|
| 611 | my $outbase = "$in";
|
|---|
| 612 | $outbase =~ s/\.[^.]*$//;
|
|---|
| 613 | if ($simpout) {
|
|---|
| 614 | $outbase = sprintf "%s.out", "$outbase";
|
|---|
| 615 | }
|
|---|
| 616 | else {
|
|---|
| 617 | $outbase = sprintf "%s.out.%03d.%02d.%02d", "$outbase",
|
|---|
| 618 | $nnodeperjob, $nprocpernode, $nthreadperproc;
|
|---|
| 619 | }
|
|---|
| 620 |
|
|---|
| 621 | my $out;
|
|---|
| 622 | if ($uniqout) {
|
|---|
| 623 | $out = "$outbase";
|
|---|
| 624 | my $outversion = 1;
|
|---|
| 625 | while (-f "$out") {
|
|---|
| 626 | $outversion++;
|
|---|
| 627 | $out = sprintf "%s.%02d", "$outbase", $outversion;
|
|---|
| 628 | }
|
|---|
| 629 | }
|
|---|
| 630 | elsif ($autoout) {
|
|---|
| 631 | $out = "$outbase";
|
|---|
| 632 | }
|
|---|
| 633 | else {
|
|---|
| 634 | $out = "";
|
|---|
| 635 | }
|
|---|
| 636 |
|
|---|
| 637 | return "$out";
|
|---|
| 638 | }
|
|---|
| 639 |
|
|---|
| 640 | sub printenvvar {
|
|---|
| 641 | my $envvar = shift;
|
|---|
| 642 | if (exists($ENV{$envvar})) {
|
|---|
| 643 | printf "Using %s = \"%s\"\n", $envvar, $ENV{$envvar};
|
|---|
| 644 | }
|
|---|
| 645 | }
|
|---|
| 646 |
|
|---|
| 647 | sub substitute_optional_parameter {
|
|---|
| 648 | my $str = shift;
|
|---|
| 649 | my $name = shift;
|
|---|
| 650 | my $value = shift;
|
|---|
| 651 | if ($value ne "") {
|
|---|
| 652 | $str =~ s/\[([^[]*$name[^[]*)\]/$1/;
|
|---|
| 653 | $str =~ s/$name/$value/;
|
|---|
| 654 | }
|
|---|
| 655 | else {
|
|---|
| 656 | $str =~ s/\[([^[]*$name[^[]*)\]//;
|
|---|
| 657 | }
|
|---|
| 658 | return $str;
|
|---|
| 659 | }
|
|---|
| 660 |
|
|---|
| 661 | sub isoencode {
|
|---|
| 662 | my $str = shift;
|
|---|
| 663 | $str =~ s/ /%20/g;
|
|---|
| 664 | $str =~ s/\</%3c/g;
|
|---|
| 665 | $str =~ s/\>/%3e/g;
|
|---|
| 666 | $str =~ s/\[/%5b/g;
|
|---|
| 667 | $str =~ s/\]/%5d/g;
|
|---|
| 668 | $str =~ s/\$/%24/g;
|
|---|
| 669 | $str =~ s/:/%38/g;
|
|---|
| 670 | $str =~ s/\(/%28/g;
|
|---|
| 671 | $str =~ s/\)/%29/g;
|
|---|
| 672 | return $str;
|
|---|
| 673 | }
|
|---|
