.\" DO NOT MODIFY THIS FILE!  It was generated by help2man 1.49.3.
.TH MULTIBINIT "1" "March 2024" "multibinit 9.10.4" "User Commands"
.SH NAME
multibinit \- Ab initio atomic-scale simulation software
.SH DESCRIPTION
.TP
\fB\-v\fR, \fB\-\-version\fR
Show version number and exit.
.TP
\fB\-b\fR, \fB\-\-build\fR
Show build parameters and exit.
.TP
\fB\-d\fR, \fB\-\-dry\-run\fR
Validate input file and exit.
.TP
\fB\-j\fR, \fB\-\-omp\-num\-threads\fR
Set the number of OpenMp threads.
.TP
\fB\-\-use\-xgemm3m\fR[=\fI\,yesno\/\fR]
Use ZGEMM3M routines instead of ZGEMM. Default: no
.TP
\fB\-\-use\-mpi\-in\-place\fR[=\fI\,yesno\/\fR] Enable/disable usage of MPI_IN_PLACE in e.g. xmpi_sum. Default: no
Note that 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.
.TP
\fB\-\-ipi\fR
Activate socket\-driven calculation using i\-pi protocol.
For UNIX socket, use: \fB\-\-ipi\fR {unixsocket}:UNIX
For INET socket, use  \fB\-\-ipi\fR {host}:{port}. Usage example:
`abinit run.abi \fB\-\-ipi\fR {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
.TP
\fB\-\-log\fR
Enable log files and status files in parallel execution.
.TP
\fB\-\-netcdf\-classic\fR
Use netcdf classic mode for new files if parallel\-IO is not needed.
Default is netcdf4/hdf5
.TP
\fB\-\-enforce\-fortran\-io\fR
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
.TP
\fB\-t\fR, \fB\-\-timelimit\fR
Set 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
.IP
At present only GS, relaxations and MD runs support this option
.TP
\fB\-\-mem\-per\-cpu=\fR<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].
.TP
\fB\-\-mem=\fR<size>[units]
Set memory per node using Slurm syntax. Default units are megabytes.
Requires `ntasks\-per\-node`. Not compatibile with `\-mem\-per\-cpu`.
.TP
\fB\-\-ntasks\-per\-node\fR=\fI\,INT\/\fR
Set number of tasks per node. Used in conjunction with \fB\-\-mem\fR`
.TP
\fB\-\-verbose\fR
Enable verbose mode in argparse
.TP
\fB\-h\fR, \fB\-\-help\fR
Show this help and exit.
.IP
==============================
=== Options for developers ===
==============================
\fB\-\-abimem\-level\fR NUM         Set memory profiling level. Requires HAVE_MEM_PROFILING
\fB\-\-abimem\-limit\-mb\fR NUM      Log malloc/free only if size > limit in Megabytes. Requires abimem\-level 3
\fB\-\-fft\-ialltoall\fR[=\fI\,yesno\/\fR]    Use non\-blocking ialltoall in MPI\-FFT (used only if ndat > 1 and MPI2+).
\fB\-\-gnu\-mtrace\fR               Enable mtrace (requires GNU and clib).
\fB\-\-ieee\-halt\fR                Halt the code if one of the *usual* IEEE exceptions is raised.
\fB\-\-ieee\-signal\fR              Signal the occurrence of the *usual* IEEE exceptions.
\fB\-\-F03\fR                      Run F03 mode (for Multibinit only).
.SH "SEE ALSO"
The full documentation for
.B multibinit
is maintained as a Texinfo manual.  If the
.B info
and
.B multibinit
programs are properly installed at your site, the command
.IP
.B info multibinit
.PP
should give you access to the complete manual.