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 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).

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.

multibinit 9.6.2                                  January 2022                                     MULTIBINIT(1)