NAME¶

multibinit - Ab initio atomic-scale simulation software

DESCRIPTION¶

-v, --version

Show version number and exit.

-b, --build

Show build parameters and exit.

-d, --dry-run

Validate input file and exit.

-j, --omp-num-threads

Set the number of OpenMp threads.

--use-xgemm3m[=yesno]

Use ZGEMM3M routines instead of ZGEMM. Default: no

--use-mpi-in-place[=yesno] 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.

--ipi

Activate socket-driven calculation using 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

Enable log files and status files in parallel execution.

--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

-t, --timelimit

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

At present only GS, relaxations and MD runs support this option

--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`.

--ntasks-per-node=INT

Set number of tasks per node. Used in conjunction with --mem`

--verbose

Enable verbose mode in argparse

-h, --help

Show this help and exit.

============================== === 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).

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.