1mpqcrun(1)                           MPQC                           mpqcrun(1)
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NAME

6       mpqcrun - The mpqcrun program simplifies running MPQC.
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Synopsis

9       mpqcrun [options] [file1.in] [file2.in] ...
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Description

12       The mpqcrun program simplifies the task of running MPQC on multiple
13       input files. Although it was primarily designed to run the validation
14       suite, mpqcrun, is general enough to be useful in other situations. If
15       multiple nodes or processors are present, it can be used to manage
16       multiple invocations of MPQC.
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Running mpqcrun

19       mpqcrun takes the following command line options:
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21       --mpqc path
22           The mpqc executable to use.
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24       --objdir
25           Run the mpqc executable in the compile directory, rather than the
26           install directory.
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28       --small
29           Skip big runs in verification suite.
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31       --nnodeperjob n
32           Run with n nodes per job. If this is nnode, use all available
33           nodes.
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35       --nprocpernode n
36           Run with n processes per node.
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38       --nprocperjob n
39           Run with n processes per job. The default is to use all available
40           processors.
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42       --nthreadperproc n
43           Use n threads per process.
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45       --threadgrp grp
46           Use the given threading layer.
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48       grp=none
49           Use MPQC's default.
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51       grp=proc
52           Do a single threaded run.
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54       grp=posix
55           Use POSIX threads.
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57       --messagegrp grp
58           Use the given communication layer.
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60       grp=none
61           Use MPQC's default.
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63       grp=proc
64           Does a single processor run.
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66       grp=mpi
67           Use MPI.
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69       --memorygrp grp
70           Use the given remote memory communication layer.
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72       grp=none
73           Use MPQC's default.
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75       grp=proc
76           Does a single processor run.
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78       grp=mtmpi
79           Use multi-threaded MPI.
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81       grp=armci
82           Use ARMCI.
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84       --launch cmd
85           Use the given command to launch jobs. See below.
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87       --nodefile file
88           Specifies a file listing nodes to use. Duplicated nodes are
89           removed.
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91       --nodes nodes
92           Specifies list of machines to use. A range of nodes can be given
93           with two integers separated by a dash. Groups of nodes can be
94           separated by a comma.
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96       --nodename fmt
97           This is a format string that converts the node number to its name.
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99       --seq regex
100           Run inputs matching reqex sequentially. This is useful when one
101           input requires that another be run first, and more than one job is
102           run at a time.
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104       --exclude regex
105           Exclude files matching regex.
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107       --readdir dir
108           Run mpqc on all files matching dir/*.in.
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110       --inputprefix prefix
111           Prepend prefix to all input file names.
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113       --outputprefix prefix
114           Prepend prefix to all output file names.
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116       --count
117           Print the number of input files that would be run.
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119       --printfiles
120           Print the list of input files that would be run.
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122       --rerun
123           Overwrite output file, even if up-to-date.
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125       --onlynew
126           Do not overwrite output file, even if not up-to-date.
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128       --simpout
129           Do not append extra info like nnode to filename.
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131       --uniqout
132           Generate unique output filenames.
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134       --autoout
135           Generate output filenames by replacing the suffix with 'out'.
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137       --verbose
138           Print out what action is to be taken on each file.
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140       --debug
141           Don't actually run mpqc.
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143       --help
144           Print the documentation.
145
146       The cmd given with the --launch option can contain special strings that
147       will be substituted:
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149       %MPQC%
150           The MPQC program to run.
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152       %INPUT%
153           The input filename.
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155       %OUTPUT%
156           The output filename.
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158       %NPROC%
159           The number of processes to start.
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161       %NODEFILE%
162           The name of a file containing the node names.
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164       %NODELIST%
165           A comma separated list of node names.
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167       For these last two, if they are contained within square brackets and a
168       substitution is not available, then everything within the the brackets
169       is removed.
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171       This argument will launch MPI jobs giving mpirun a nodefile.
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173         --launch 'mpirun [-hf %NODEFILE%] -n %NPROC% %MPQC% -o %OUTPUT% %INPUT%'
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175       This argument will launch MPI jobs giving mpirun list of hosts on the
176       command line.
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178         --launch 'mpirun [-H %NODELIST%] -n %NPROC% %MPQC% -o %OUTPUT% %INPUT%'
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License

181       mpqcrun is open-source software; you can redistribute it and/or modify
182       it under the terms of the GNU General Public License as published by
183       the Free Software Foundation; either version 2 of the License, or (at
184       your option) any later version.
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Warranty

187       mpqcrun is distributed in the hope that it will be useful, but WITHOUT
188       ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
189       FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
190       for more details.
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194Version 2.3.1                   Tue Jan 26 2021                     mpqcrun(1)