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LIBMBD PARALLEL MODE: Difference between revisions

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Revision as of 11:33, 19 March 2024

LIBMBD_PARALLEL_MODE = auto | kpoints | atoms 

Default: LIBMBD_PARALLEL_MODE=auto (default in libMBD)

Description: LIBMBD_PARALLEL_MODE selects the parallelization scheme used in the library libMBD of many-body dispersion methods[1][2][3].

LIBMBD_PARALLEL_MODE allows to choose the parallelization scheme used in the library libMBD of many-body dispersion methods[1][2][3]. The value is internally passed to the libMBD input parallel_mode described at the page [4].

Important:
  • The LIBMBD_PARALLEL_MODE tag can be used only if libMBD was compiled with MPI parallelization enabled.
  • This feature is available from VASP.6.5.0 onwards that needs to be compiled with -DLIBMBD.

libMBD is a separate library package that has to be downloaded[2] and compiled before VASP is compiled with the corresponding precompiler options and links to the libraries.

Related tags and articles

LIBMBD_METHOD

Examples that use this tag

References

  1. ↑ a b https://libmbd.github.io/
  2. ↑ a b c https://github.com/libmbd/libmbd
  3. ↑ a b J. Hermann, M. Stöhr, S. Góger, S. Chaudhuri, B. Aradi, R. J. Maurer, and A. Tkatchenko, libMBD: A general-purpose package for scalable quantum many-body dispersion calculations, J. Chem. Phys. 159, 174802 (2023).
  4. ↑ https://libmbd.github.io/type/mbd_input_t.html
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