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ABINIT(1) User Commands ABINIT(1)


abinit - Ab initio atomic-scale simulation software


Show version number and exit.
Show build parameters and exit.
Validate input file and exit.
Set the number of OpenMp threads.
Use ZGEMM3M routines instead of ZGEMM. 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.
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:
Enable log files and status files in parallel execution.
Use netcdf classic mode for new files if parallel-IO is not needed. Default is netcdf4/hdf5
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
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
Different units can be specified using the suffix [K|M|G|T].
Set memory per node using Slurm syntax. Default units are megabytes. Requires `ntasks-per-node`. Not compatibile with `-mem-per-cpu`.
Set number of tasks per node. Used in conjunction with --mem`
Enable verbose mode in argparse
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 abinit is maintained as a Texinfo manual. If the info and abinit programs are properly installed at your site, the command

info abinit

should give you access to the complete manual.

September 2023 abinit 9.10.4