LIBMBD PARALLEL MODE: Difference between revisions
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{{TAGDEF|LIBMBD_PARALLEL_MODE|auto {{!}} kpoints {{!}} atoms}} | {{TAGDEF|LIBMBD_PARALLEL_MODE|auto {{!}} kpoints {{!}} atoms}} | ||
Default: {{TAG|LIBMBD_PARALLEL_MODE}}=auto | Default: {{TAG|LIBMBD_PARALLEL_MODE}}=auto (default in libMBD) | ||
Description: {{TAG|LIBMBD_PARALLEL_MODE}} selects the parallelization scheme used for the methods implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. | Description: {{TAG|LIBMBD_PARALLEL_MODE}} selects the parallelization scheme used for the methods implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. | ||
Revision as of 15:55, 8 February 2024
LIBMBD_PARALLEL_MODE = auto | kpoints | atoms
Default: LIBMBD_PARALLEL_MODE=auto (default in libMBD)
Description: LIBMBD_PARALLEL_MODE selects the parallelization scheme used for the methods implemented in the library libMBD of many-body dispersion methods[1][2][3].
LIBMBD_PARALLEL_MODE allows to choose the parallelization scheme used for the methods implemented 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: 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
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