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

Type: real
Default: 1.00000000E+000
Aliases: EPS_STORAGE
Usage: EPS_STORAGE 1.0E-2

Description: Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING.

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MAX_DISK_SPACE

Type: integer
Default: 0
Usage: MAX_DISK_SPACE 256

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

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MAX_MEMORY

Type: integer
Default: 512
Usage: MAX_MEMORY 256

Description: 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.

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STORAGE_LOCATION

Type: string
Default: .
Usage: STORAGE_LOCATION /data/scratch

Description: Loaction where ERI’s are stored if MAX_DISK_SPACE /=0 Expects a path to a directory.

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TREAT_FORCES_IN_CORE

Type: logical
Default: F
Usage: TREAT_FORCES_IN_CORE TRUE

Description: 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.

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