Section MEMORY

• Sets up memory parameters for the storage of the ERI's if requested

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / HF / MEMORY

• This section cannot be repeated.

• This section cites the following reference: [Guidon2008]

• Subsections

  • none

• Keywords

  • EPS_STORAGE_SCALING
  • MAX_DISK_SPACE
  • MAX_MEMORY
  • STORAGE_LOCATION
  • TREAT_FORCES_IN_CORE

• Keyword descriptions

  EPS_STORAGE_SCALING
  	EPS_STORAGE_SCALING {Real}
  	Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000
  	Alias names for this keyword: EPS_STORAGE

  MAX_DISK_SPACE
  	MAX_DISK_SPACE {Integer}
  	Defines the maximum amount of disk space [MiB] used to store precomputed compressed four-center integrals. If 0, nothing is stored to disk
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  MAX_MEMORY
  	MAX_MEMORY {Integer}
  	Defines the maximum amount of memory [MiB] to be consumed by the full HFX module. All temporary buffers and helper arrays are subtracted from this number. What remains will be used for storage of integrals. NOTE: This number is assumed to represent the memory available to one MPI process. When running a threaded version, cp2k automatically takes care of distributing the memory among all the threads within a process.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 512

  STORAGE_LOCATION
  	STORAGE_LOCATION {Word}
  	Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a directory.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: .

  TREAT_FORCES_IN_CORE
  	TREAT_FORCES_IN_CORE {Logical}
  	Determines whether the derivative ERI's should be stored to RAM or not. Only meaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.