The CP2K project : input section MEMORY

Section MEMORY

Index of all sections. This section is located at __ROOT__%ATOM%METHOD%XC%HF%MEMORY.

Sets up memory parameters for the storage of the ERI's if requested. This section can not be repeated and can be optional.

This section cites following reference: [Guidon2008]

Subsections

None

Section keywords

Keyword descriptions

EPS_STORAGE_SCALING
EPS_STORAGE 1.0E-2
Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING.
This optional keyword expects a real. Default value: 1.0000000000000000E+00
variants: EPS_STORAGE
MAX_MEMORY
MAX_MEMORY 256
Defines the maximum amount of memory [MB] 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 involved sub-processes.
This optional keyword expects an integer. Default value: 512
STORAGE_LOCATION
STORAGE_LOCATION /data/scratch
Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a directory.
This optional keyword expects a word. Default value: .
MAX_DISK_SPACE
MAX_DISK_SPACE 256
Defines the maximum amount of disk space [MB] used to store precomputed compressed four-center integrals. If 0, nothing is stored to disk
This optional keyword expects an integer. Default value: 0


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