oracular (1) multibinit.1.gz

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.