DISTRIBUTION

can be used used to tune the parallel distribution of the data [Edit on GitHub]

Keywords

2D_MOLECULAR_DISTRIBUTION
BASIC_CLUSTER_OPTIMIZATION
BASIC_OPTIMIZATION
BASIC_SPATIAL_OPTIMIZATION
COST_MODEL
SKIP_OPTIMIZATION
SYMMETRIC

Keyword descriptions

2D_MOLECULAR_DISTRIBUTION: logical = F 

Lone keyword: T

Usage: 2D_MOLECULAR_DISTRIBUTION TRUE

Distribute the atoms so that atoms belonging to a given molecule are on the same CPU for the 2D distribution. This might give rise to a worse distribution but reduces memory needs of finding the optimal distribution. [Edit on GitHub]

BASIC_CLUSTER_OPTIMIZATION: logical = F 

Lone keyword: T

Usage: BASIC_CLUSTER_OPTIMIZATION TRUE

Creates a distribution with spatial info, using recursively KMEANS clustering. [Edit on GitHub]

BASIC_OPTIMIZATION: logical = T 

Lone keyword: T

Usage: BASIC_OPTIMIZATION TRUE

Creates a distribution based on a few heuristics using only minimal memory and CPU time. [Edit on GitHub]

BASIC_SPATIAL_OPTIMIZATION: logical = F 

Lone keyword: T

Usage: BASIC_SPATIAL_OPTIMIZATION TRUE

Creates a distribution with spatial info, using only minimal memory and CPU time. [Edit on GitHub]

COST_MODEL: enum = BLOCK_COUNT 

Usage: COST_MODEL BLOCK_COUNT

Valid values:

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

The cost model that needs to be minimized [Edit on GitHub]

SKIP_OPTIMIZATION: logical = F 

Lone keyword: T

Usage: 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. [Edit on GitHub]

SYMMETRIC: logical = T 

Lone keyword: T

Usage: SYMMETRIC TRUE

Take the symmetry of the distribution_2d into account. [Edit on GitHub]