---
name: "abinit"
section: "1"
platform: "linux"
package: "abinit"
version: "9.6.2-1"
release: "Debian 12 (Bookworm)"
platforms: ["linux"]
url: "https://new.carta.tech/abinit"
---

# abinit(1)

Ab initio atomic-scale simulation software

## NAME

abinit - 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 **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.