how to reduce the memory usage for HFX

[Xiaoming Wang]

Hi Matt,

Thanks for your reply. I will turn the SCREEN_ON_INITIAL_P on and increase 
the EPS_PGF_ORB.

Best,
Xiaoming

On Wednesday, September 27, 2017 at 11:07:59 PM UTC-4, Matt W wrote:
>
>
>    - 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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