multibinit - Ab initio atomic-scale simulation software
- -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 notation: 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
- --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).
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.