how to reduce the memory usage for HFX

[Matt W]

   - SCREEN_ON_INITIAL_P 
   <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/HF/SCREENING.html#list_SCREEN_ON_INITIAL_P>

should be the most important. You need to read in a converged GGA 
calculation.

Also EPS_PGF_ORB doesn't need to be so small.

On Wednesday, September 27, 2017 at 10:56:06 PM UTC+8, Xiaoming Wang wrote:
>
> Hi all,
>
> Is there any way to reduce the memory usage for HFX calculations? I am 
> dealing with a large scale HFX calculation with the box size of 47*47*47 A 
> and 22560 atoms. After testing, I find that 30Gb mem is required for each 
> MPI task. I am using the MPI/Openmp version. Following is my input, any 
> suggestion on the improvement of the parameters is appreciated. 
>
> &GLOBAL
>   PROJECT_NAME mysys
>   RUN_TYPE GEO_OPT
>   PRINT_LEVEL MEDIUM
> &END GLOBAL
> &FORCE_EVAL
>   METHOD QS
>   &DFT
>     CHARGE -1
>     LSD
>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>     BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
>     POTENTIAL_FILE_NAME GTH_POTENTIALS
>     WFN_RESTART_FILE_NAME pbe.wfn
>     &QS
>      EPS_PGF_ORB 1.0e-32
>     &END
>     &MGRID
>       CUTOFF 250
>       REL_CUTOFF 50
>     &END MGRID
>     &XC
>       &XC_FUNCTIONAL
>        &PBE
>         SCALE_X 0.75
>         SCALE_C 1.0
>        &END PBE
>        &PBE_HOLE_T_C_LR
>         CUTOFF_RADIUS 10.0
>         SCALE_X 0.25
>        &END PBE_HOLE_T_C_LR
>       &END XC_FUNCTIONAL
>       &HF
>        FRACTION 0.25
>        &SCREENING
>         EPS_SCHWARZ 1.0e-6
>        &END SCREENING
>        &INTERACTION_POTENTIAL
>         POTENTIAL_TYPE TRUNCATED
>         CUTOFF_RADIUS 10.0
>         T_C_G_DATA ./t_c_g.dat
>        &END INTERACTION_POTENTIAL
>        &MEMORY
>         MAX_MEMORY 32000
>         EPS_STORAGE_SCALING 0.1
>        &END MEMORY
>       &END HF
>     &END XC
>     &SCF
>       MAX_SCF 100
>       EPS_SCF 1.0e-6
>       CHOLESKY INVERSE
>       SCF_GUESS RESTART
>       &OT
>        ROTATION
>        PRECONDITIONER FULL_KINETIC
>        ENERGY_GAP 0.001
>       &END OT
>       &OUTER_SCF
>        EPS_SCF 1.0e-6
>        MAX_SCF 10
>       &END OUTER_SCF
>     &END SCF
>     &PRINT
>      &MULLIKEN OFF
>      &END MULLIKEN
>      &MO_CUBES
>       WRITE_CUBE F
>       NHOMO 2
>      &END MO_CUBES
>      &END PRINT
>     &AUXILIARY_DENSITY_MATRIX_METHOD
>      METHOD BASIS_PROJECTION
>      ADMM_PURIFICATION_METHOD MO_DIAG
>     &END AUXILIARY_DENSITY_MATRIX_METHOD
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC [angstrom] 47.216 47.216 47.216
>       ALPHA_BETA_GAMMA [deg] 90 90 90
>       PERIODIC XYZ
>       SYMMETRY CUBIC
>     &END CELL
>     &TOPOLOGY
>      COORD_FILE_FORMAT XYZ
>      COORD_FILE_NAME el.xyz
>     &END TOPOLOGY
>     &KIND Cs
>       ELEMENT Cs
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       AUX_FIT_BASIS_SET cFIT7
>       POTENTIAL GTH-PBE-q9
>     &END KIND
>     &KIND Pb
>       ELEMENT Pb
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       AUX_FIT_BASIS_SET cFIT6
>       POTENTIAL GTH-PBE-q4
>     &END KIND
>     &KIND Br
>       ELEMENT Br
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       AUX_FIT_BASIS_SET cFIT6
>       POTENTIAL GTH-PBE-q7
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
> &MOTION
>  &GEO_OPT
>   MAX_ITER 500
>   OPTIMIZER LBFGS
>  &END GEO_OPT
> &END MOTION
>
>
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