LIBMBD PARALLEL MODE: Difference between revisions

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Revision as of 11:34, 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