LIBMBD PARALLEL MODE: Difference between revisions

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{{NB|important|
{{NB|important|
*The {{TAG|LIBMBD_PARALLEL_MODE}} tag can be used only if libMBD was compiled with MPI parallelization enabled.
*The {{TAG|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 [[Precompiler_options#-DLIBMBD|-DLIBMBD]].}}
*This feature is available from VASP.6.4.3 onwards that needs to be compiled with [[Precompiler_options#-DLIBMBD|-DLIBMBD]].}}
libMBD is a separate library package that has to be downloaded{{cite|libmbd_2}} and compiled before VASP is compiled with the corresponding [[Precompiler_options#-DLIBMBD|precompiler options]] and [[Makefile.include#LIBMBD_.28optional.29|links to the libraries]].
libMBD is a separate library package that has to be downloaded{{cite|libmbd_2}} and compiled before VASP is compiled with the corresponding [[Precompiler_options#-DLIBMBD|precompiler options]] and [[Makefile.include#LIBMBD_.28optional.29|links to the libraries]].



Latest revision as of 13:58, 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.6.4.3 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