Section LOAD_BALANCE

• Parameters influencing the load balancing of the HF

• Section path: CP2K_INPUT / ATOM / METHOD / XC / HF / LOAD_BALANCE

• This section cannot be repeated and can be optional.

• This section cites the following reference: [Guidon2008]

• Subsections

  • PRINT

• Keywords

  • BLOCK_SIZE
  • NBINS
  • RANDOMIZE

• Keyword descriptions

  BLOCK_SIZE
  	BLOCK_SIZE 4
  	Determines the blocking used for the atomic quartet loops. A proper choice can speedup the calculation. The default (-1) is automatic.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  NBINS
  	NBINS 32
  	Number of bins per process used to group atom quartets.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 64

  RANDOMIZE
  	RANDOMIZE TRUE
  	This flag controls the randomization of the bin assignment to processes. For highly ordered input structures with a bad load balance, setting this flag to TRUE might improve.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.