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mpqcrun(1)                           MPQC                           mpqcrun(1)

NAME
       mpqcrun - The mpqcrun program simplifies running MPQC.

Synopsis

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

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

Running mpqcrun
       mpqcrun takes the following command line options:

       --mpqc path
           The mpqc executable to use.

       --objdir
           Run the mpqc executable in the compile directory, rather than the
           install directory.

       --small
           Skip big runs in verification suite.

       --nnodeperjob n
           Run with n nodes per job. If this is nnode, use all available
           nodes.

       --nprocpernode n
           Run with n processes per node.

       --nprocperjob n
           Run with n processes per job. The default is to use all available
           processors.

       --nthreadperproc n
           Use n threads per process.

       --threadgrp grp
           Use the given threading layer.

       grp=none
           Use MPQC's default.

       grp=proc
           Do a single threaded run.

       grp=posix
           Use POSIX threads.

       --messagegrp grp
           Use the given communication layer.

       grp=none
           Use MPQC's default.

       grp=proc
           Does a single processor run.

       grp=mpi
           Use MPI.

       --memorygrp grp
           Use the given remote memory communication layer.

       grp=none
           Use MPQC's default.

       grp=proc
           Does a single processor run.

       grp=mtmpi
           Use multi-threaded MPI.

       grp=armci
           Use ARMCI.

       --launch cmd
           Use the given command to launch jobs. See below.

       --nodefile file
           Specifies a file listing nodes to use. Duplicated nodes are
           removed.

       --nodes nodes
           Specifies list of machines to use. A range of nodes can be given
           with two integers separated by a dash. Groups of nodes can be
           separated by a comma.

       --nodename fmt
           This is a format string that converts the node number to its name.

       --seq regex
           Run inputs matching reqex sequentially. This is useful when one
           input requires that another be run first, and more than one job is
           run at a time.

       --exclude regex
           Exclude files matching regex.

       --readdir dir
           Run mpqc on all files matching dir/*.in.

       --inputprefix prefix
           Prepend prefix to all input file names.

       --outputprefix prefix
           Prepend prefix to all output file names.

       --count
           Print the number of input files that would be run.

       --printfiles
           Print the list of input files that would be run.

       --rerun
           Overwrite output file, even if up-to-date.

       --onlynew
           Do not overwrite output file, even if not up-to-date.

       --simpout
           Do not append extra info like nnode to filename.

       --uniqout
           Generate unique output filenames.

       --autoout
           Generate output filenames by replacing the suffix with 'out'.

       --verbose
           Print out what action is to be taken on each file.

       --debug
           Don't actually run mpqc.

       --help
           Print the documentation.

       The cmd given with the --launch option can contain special strings that
       will be substituted:

       %MPQC%
           The MPQC program to run.

       %INPUT%
           The input filename.

       %OUTPUT%
           The output filename.

       %NPROC%
           The number of processes to start.

       %NODEFILE%
           The name of a file containing the node names.

       %NODELIST%
           A comma separated list of node names.

       For these last two, if they are contained within square brackets and a
       substitution is not available, then everything within the the brackets
       is removed.

       This argument will launch MPI jobs giving mpirun a nodefile.

         --launch 'mpirun [-hf %NODEFILE%] -n %NPROC% %MPQC% -o %OUTPUT% %INPUT%'

       This argument will launch MPI jobs giving mpirun list of hosts on the
       command line.

         --launch 'mpirun [-H %NODELIST%] -n %NPROC% %MPQC% -o %OUTPUT% %INPUT%'

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

Warranty
       mpqcrun is distributed in the hope that it will be useful, but WITHOUT
       ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
       FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
       for more details.

Version 2.3.1                   Fri Feb 19 2016                     mpqcrun(1)