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. | *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:
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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
References
- ↑ a b https://libmbd.github.io/
- ↑ a b c https://github.com/libmbd/libmbd
- ↑ 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).
- ↑ https://libmbd.github.io/type/mbd_input_t.html