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| 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 cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E+00 | |
| Alias names for this keyword: EPS_STORAGE |
| 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 cannot be repeated and it expects precisely one integer. | |
| Default value: 0 |
| 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 cannot be repeated and it expects precisely one integer. | |
| Default value: 512 |
| STORAGE_LOCATION /DATA/SCRATCH | |
| Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a directory. | |
| This optional keyword cannot be repeated and it expects precisely one word. | |
| Default value: . |
| 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. | |
| This optional keyword cannot be repeated and it expects precisely one logical. | |
| Default value: .FALSE. |
| Back to the main page of this manual or the CP2K home page | (Last update: 3.9.2012) |