Section FM

• Configuration options for the full matrices.

• Section path: CP2K_INPUT / GLOBAL / FM

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • FORCE_BLOCK_SIZE
  • NCOL_BLOCKS
  • NROW_BLOCKS
  • TYPE_OF_MATRIX_MULTIPLICATION

• Keyword descriptions

  FORCE_BLOCK_SIZE
  	FORCE_BLOCK_SIZE {Logical}
  	Ensure for small matrices that the layout is compatible with bigger ones, i.e. no subdivision is performed (can break LAPACK!!!).
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  NCOL_BLOCKS
  	NCOL_BLOCKS {Integer}
  	Defines the number of columns per scalapack block in the creation of vlock cyclic dense matrices
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 32

  NROW_BLOCKS
  	NROW_BLOCKS {Integer}
  	Defines the number of rows per scalapack block in the creation of block cyclic dense matrices
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 32

  TYPE_OF_MATRIX_MULTIPLICATION
  	TYPE_OF_MATRIX_MULTIPLICATION {Keyword}
  	Allows to switch between scalapack pdgemm and dbcsr_multiply. On normal systems pdgemm is recommended on system with GPU is optimized and can give better performance. NOTE: if DBCSR is employed FORCE_BLOCK_SIZE should be set. The performance on GPU's depends crucially on the BLOCK_SIZES. Make sure optimized kernels are available.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: PDGEMM
  	List of valid keywords: DBCSR_MM DBCSR_MM is employed. This needs local transformation of the matrices PDGEMM Standard scalapack: pdgemm