The CP2K project : input section DISTRIBUTION

Section DISTRIBUTION

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%QS%DISTRIBUTION.

can be used used to tune the parallel distribution of the data. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

COST_MODEL
COST_MODEL BLOCK_COUNT
The cost model that needs to be minimized
This optional keyword expects a keyword. Default value: BLOCK_SURFACE
valid keywords:
  • BLOCK_COUNT: the number of blocks
  • BLOCK_SURFACE: the number of blocks weighted by the number elements per block
  • BLOCK_LMAX: the number of blocks weighted by the sum of the lmax
2D_MOLECULAR_DISTRIBUTION
2D_MOLECULAR_DISTRIBUTION TRUE
Distribute the atoms so that atoms belonging to a given moleculeare on the same CPU for the 2D distribution. This might give rise to aworse distribution but reduces memory needs of finding the optimal distribution.This is also a required option for KG models.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
SKIP_OPTIMIZATION
SKIP_OPTIMIZATION TRUE
Do not optimize the distribution, go for something very simple. Might be useful if the optimization, which scales quadratically in system size, is too expensive.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
SYMMETRIC
SYMMETRIC TRUE
Take the symmetry of the distribution_2d into account.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T


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