how to reduce the memory usage for HFX

[Xiaoming Wang]

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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