Section GRID

• Configuration options for the grid library, which performs e.g. the collocate and integrate of the GPW method.

• Section path: CP2K_INPUT / GLOBAL / GRID

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • APPLY_CUTOFF
  • BACKEND
  • QUEUE_LENGTH
  • VALIDATE

• Keyword descriptions

  APPLY_CUTOFF
  	APPLY_CUTOFF {Logical}
  	When enabled the cpu and hybrid backends apply a spherical cutoff on the top of the cube. There is a performance penalty using it in combination with the cpu backend but it is on by default for the regtests
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  BACKEND
  	BACKEND {Keyword}
  	Selects the backed used by the grid library.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: AUTO
  	List of valid keywords: AUTO Let the grid library pick the backend automatically CPU Optimized CPU backend GPU Optimized GPU backend HYBRID Backend using both CPU and GPU REF Reference backend implementation

  QUEUE_LENGTH
  	QUEUE_LENGTH {Integer}
  	Number of gaussians that the hybrid backend treats in one round
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 4096

  VALIDATE
  	VALIDATE {Logical}
  	When enabled the reference backend is run in shadow mode and its results are compared with those from the selected backend. If the two results differ by too much then the calculation is aborted.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.