MEMORY

References: Guidon2008

Sets up memory parameters for the storage of the ERI’s if requested [Edit on GitHub]

Keywords

EPS_STORAGE_SCALING
MAX_DISK_SPACE
MAX_MEMORY
STORAGE_LOCATION
TREAT_FORCES_IN_CORE

Keyword descriptions

EPS_STORAGE_SCALING: real = 1.00000000E+000 

Aliases: EPS_STORAGE

Usage: EPS_STORAGE 1.0E-2

Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING. [Edit on GitHub]

MAX_DISK_SPACE: integer = 0 

Usage: MAX_DISK_SPACE 256

Defines the maximum amount of disk space [MiB] used to store precomputed compressed four-center integrals. If 0, nothing is stored to disk [Edit on GitHub]

MAX_MEMORY: integer = 512 

Usage: MAX_MEMORY 256

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. [Edit on GitHub]

STORAGE_LOCATION: string = . 

Usage: STORAGE_LOCATION /data/scratch

Loaction where ERI’s are stored if MAX_DISK_SPACE /=0 Expects a path to a directory. [Edit on GitHub]

TREAT_FORCES_IN_CORE: logical = F 

Usage: TREAT_FORCES_IN_CORE TRUE

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. [Edit on GitHub]