mpqcrun(1)

💅 mpqcrun — the NAME section, bestie

mpqcrun — the program that makes running MPQC, like, actually easy. ✨

It lives in the General Commands Manual, and yes, she's a whole queen. 👑

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🌸 Synopsis

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

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🎀 Description

Okay so real talk: mpqcrun makes the whole "running MPQC on a million input files" situation so much less of a nightmare. It was primarily designed to run the validation suite, but ngl she's general enough to be useful in literally any other situation too. 💖

And if you've got multiple nodes or processors hanging around? She can manage multiple invocations of MPQC at once. Multi-tasking queen. Periodt. 👑

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✨ Running mpqcrun

mpqcrun takes the following command line options, and yes, we're going through every single one:

• --mpqc path — the mpqc executable to use. Pick your fighter. 💅
• --objdir — run the mpqc executable in the compile directory instead of the install directory.
• --small — skip the big runs in the verification suite. Tiny runs only, we're conserving energy. 🍓
• --nnodeperjob n — run with n nodes per job. And if this is nnode, use all the available nodes. Greedy but valid.
• --nprocpernode n — run with n processes per node.
• --nprocperjob n — run with n processes per job. Default is to use all available processors (she's an overachiever, we love that).
• --nthreadperproc n — use n threads per process.
• --threadgrp grp — use the given threading layer. Your options:
  • 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. Your options:
  • 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. Your options:
  • 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. (More on this below, keep reading 💖)
• --nodefile file — specifies a file listing nodes to use. Duplicated nodes get removed, no dupes allowed, we're not doing that here. 🙈
• --nodes nodes — specifies a list of machines to use. You can give a range of nodes with two integers separated by a dash, and groups of nodes can be separated by a comma.
• --nodename fmt — this is a format string that converts the node number to its name. Glow-up for integers. ✨
• --seq regex — run inputs matching reqex sequentially. (spelled exactly like that, iykyk — she's quirky like that 💀) This is useful when one input requires that another be run first, and more than one job is running at a time.
• --exclude regex — exclude files matching regex. Not you, not you, definitely not you.
• --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. Just a headcount, no actual running. 🫶
• --printfiles — print the list of input files that would be run.
• --rerun — overwrite the output file, even if it's up-to-date. Chaotic, but do your thing.
• --onlynew — do not overwrite the output file, even if it's not up-to-date.
• --simpout — do not append extra info like nnode to the filename.
• --uniqout — generate unique output filenames. No two alike. 💅
• --autoout — generate output filenames by replacing the suffix with "out".
• --verbose — print out what action is to be taken on each file. She's narrating. Let her cook. 👑
• --debug — don't actually run mpqc. Fake it till you make it.
• --help — print the documentation. Hi bestie, you're already here. 💜

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🦋 The --launch special strings

The cmd you hand over with --launch can contain special strings that will get substituted. Slots, if you will. And they are:

• %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 — %NODEFILE% and %NODELIST% — if they're contained within square brackets and a substitution is not available, then everything within the brackets is removed. That's the whole trick. 🧚

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This argument will launch MPI jobs giving mpirun a nodefile:

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

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

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

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📜 License

mpqcrun is open-source software, bestie — 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. Free is free. 💖

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⚠️ 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.

Okay so no cap: there is genuinely no warranty here. Zero. Nada. She's doing her best, but you have been warned. 😭

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MPQC · Version 2.3.1 · mpqcrun(1)

And that's the whole page, bestie — that footer energy is real: this is MPQC, Version 2.3.1, and you just read mpqcrun(1). Slay. 💅✨🦋