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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  invoca-
     tions 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 in-
	 stall 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 sub-
     stitution	is not available, then everything within the the brackets is re-
     moved.

     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  com-
     mand 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  de-
     tails.

Version 2.3.1			 Thu Sep 3 2026 		      mpqcrun(1)
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