MULTIBINIT(1)

💖 MULTIBINIT — bestie edition 💖

okay so. multibinit is the Ab initio atomic-scale simulation software and yes she's iconic for it. This page is the manual for her, MULTIBINIT(1), User Commands energy, and I'm gonna walk you through every single flag because you deserve to know them all. no gatekeeping in this house 🫶

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✨ DESCRIPTION ✨

like, all the options. every last one. grab a snack 🍓

• -v, --version — shows the version number and then dips. bye 💅
• -b, --build — shows the build parameters and exits. receipts, basically 🧾
• -d, --dry-run — checks your input file is valid and then exits. a little vibe check before the real thing ✨
• -j, --omp-num-threads — sets the number of OpenMp threads.
• --use-xgemm3m[=yesno] — use ZGEMM3M routines instead of ZGEMM. Default: no
• --use-mpi-in-place[=yesno] — turns usage of MPI_IN_PLACE on/off, in e.g. xmpi_sum. Default: no

⚠️ heads up bestie: some MPI libs, e.g. intel-mpi, may not implement this feature correctly, so it is adviced to test this option with e.g. structural relaxations before running production calculations. lowkey important, don't skip the testing era 😭

• --ipi — activates socket-driven calculation using the i-pi protocol. For UNIX socket, use: --ipi {unixsocket}:UNIX. For INET socket, use --ipi {host}:{port}.

Usage example:

abinit run.abi --ipi {unixsocket}:UNIX > run.log

NB: Requires ionmov 28 and some tuning of input variables. See: https://wiki.fysik.dtu.dk/ase/dev/ase/calculators/socketio/socketio.html

• --log — enables log files and status files in parallel execution. paper trail, we love her 📝
• --netcdf-classic — use netcdf classic mode for new files if parallel-IO is not needed. Default is netcdf4/hdf5.
• --enforce-fortran-io — use Fortran-IO instead of MPI-IO when operating on Fortran files. Useful to read files when the MPI-IO library is not efficient.

🚨 DON'T USE this option when the code needs to write large files e.g. WFK. I'm so serious. not the move.

• -t, --timelimit — sets the timelimit for the run. Accepts time in Slurm syntax:

days-hours
days-hours:minutes
days-hours:minutes:seconds
minutes
minutes:seconds
hours:minutes:seconds

At present only GS, relaxations and MD runs support this option. the rest said not today 🙈

• --mem-per-cpu=<size>[units] — set memory per cpu using Slurm syntax. Default units are megabytes. Different units can be specified using the suffix [K|M|G|T].
• --mem=<size>[units] — set memory per node using Slurm syntax. Default units are megabytes. Requires ntasks-per-node. Not compatibile with -mem-per-cpu. pick a lane bestie, you can't have both 💀
• --ntasks-per-node=INT — set number of tasks per node. Used in conjunction with `--mem``
• --verbose — enable verbose mode in argparse. she talks a lot and that's her right 👑
• -h, --help — shows this help and exits. you are here 🎀

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🛠️ Options for developers 🛠️

this is the VIP section, iykyk. the original header was literally:

============================== === Options for developers ===
============================== --abimem-level NUM         Set
memory profiling level. Requires HAVE_MEM_PROFILING
--abimem-limit-mb NUM      Log malloc/free only if size > limit
in Megabytes. Requires abimem-level 3 --fft-ialltoall[=yesno]
Use non-blocking ialltoall in MPI-FFT (used only if ndat > 1 and
MPI2+).  --gnu-mtrace               Enable mtrace (requires GNU
and clib).  --ieee-halt                Halt the code if one of
the *usual* IEEE exceptions is raised.  --ieee-signal
Signal the occurrence of the *usual* IEEE exceptions.  --F03
Run F03 mode (for Multibinit only).

and here they all are, un-smooshed for your reading pleasure 🦋

• --abimem-level NUM — set memory profiling level. Requires HAVE_MEM_PROFILING.
• --abimem-limit-mb NUM — log malloc/free only if size > limit in Megabytes. Requires abimem-level 3.
• --fft-ialltoall[=yesno] — use non-blocking ialltoall in MPI-FFT (used only if ndat > 1 and MPI2+).
• --gnu-mtrace — enable mtrace (requires GNU and clib).
• --ieee-halt — halt the code if one of the usual IEEE exceptions is raised.
• --ieee-signal — signal the occurrence of the usual IEEE exceptions.
• --F03 — run F03 mode (for Multibinit only).

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🌈 SEE ALSO 🌈

The full documentation for multibinit is maintained as a Texinfo manual. If the info and multibinit programs are properly installed at your site, the command

info multibinit

should give you access to the complete manual. go read her, she ate 📚✨

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and that's the whole page bestie!! this was multibinit version 9.10.4, dated December 2024, living her life under MULTIBINIT(1). slay, periodt, go run some simulations 💖💅🦋