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.
--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
--ieee-halt: Halt the code if one of the *usual* IEEE exceptions is raised.
--ieee-signal: Signal the occurrence of the *usual* IEEE exceptions.
--fft-ialltoall[=bool]: Use non-blocking ialltoall in MPI-FFT (used only if ndat>1 and MPI3).
--xgemm3m[=bool]: Use [Z,C]GEMM3M]
--gnu-mtrace: Enable mtrace (requires GNU and clib).
--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
--verbose: Verbose mode
-h, --help: Show this help and exit.
--F03: Run F03 mode (for Multibinit only).