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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			Tue May	13 2025			    mpqcrun(1)

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