[CP2K-user] [CP2K:22238] Poor performance of hybrid functional calculation

[Lorenzo Lagasco]

Good morning everyone,
I'm launching a HSEO6  calculation on a 395 atom large system for
computing  PDOS and inter-eletronic coupling using Kondov diabatization
scheme and Im trying to increase the velocity calculation. The convergence
criteria are not particularly strict for scf convergence (as you can check
from the input here copied).
&GLOBAL
  PROJECT CuAlO2-HSE06
  RUN_TYPE ENERGY
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL

  METHOD QS
  &DFT
    WFN_RESTART_FILE_NAME
/auto/tms7/llagasco/DELAFOSSITI-proj/INTERFACE/DOS-interface-HSE06/1.PBE/CuAlO2-PBE-RESTART.wfn
    LSD
    MULTIPLICITY 2
    BASIS_SET_FILE_NAME ./BASIS_MOLOPT
    BASIS_SET_FILE_NAME ./BASIS_ADMM
    BASIS_SET_FILE_NAME ./BASIS_ADMM_MOLOPT
    POTENTIAL_FILE_NAME ./POTENTIAL
    &MGRID
      NGRIDS 5
      CUTOFF 500
      REL_CUTOFF 50
    &END MGRID
    &AUXILIARY_DENSITY_MATRIX_METHOD
      METHOD BASIS_PROJECTION
      ADMM_PURIFICATION_METHOD NONE
    &END
    &QS
      EPS_DEFAULT          1.0E-10
      EPS_PGF_ORB          1.0E-6
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 3
     #&DDAPC_RESTRAINT
     #  STRENGTH   1.0
     #  TARGET    -1.0
     #  ATOMS       43
     #  TYPE_OF_DENSITY SPIN
     #  FUNCTIONAL_FORM RESTRAINT
     #&END
    &END QS
    &SCF
      EPS_SCF     1.0E-6
     #SCF_GUESS ATOMIC
      SCF_GUESS RESTART
      MAX_SCF 50
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 50
      &END
     &OT ON
        MINIMIZER DIIS
        PRECONDITIONER FULL_SINGLE_INVERSE
        ENERGY_GAP 0.25
        LINESEARCH 2PNT
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL
       &PBE
         SCALE_X 0.88
         SCALE_C 1.0
       &END PBE
       &PBE_HOLE_T_C_LR
           SCALE_X 0.12       ! + 25% of truncated PBE0 functional - that
includes exact hfx
           CUTOFF_RADIUS 4.0  ! that has interaction truncated at 4.0 A
from the atomic core
        &END
      &END XC_FUNCTIONAL
      &HF
        &SCREENING
          EPS_SCHWARZ 1.0E-6
          SCREEN_ON_INITIAL_P TRUE
        &END
        &INTERACTION_POTENTIAL
          POTENTIAL_TYPE TRUNCATED
          CUTOFF_RADIUS 4.0
          T_C_G_DATA
/soft_rocky8/prod/cp2k/12may_2025/gnu14.2.0-openmpi4.1.6/cp2k/data/t_c_g.dat
        &END
        &MEMORY
          MAX_MEMORY 2000
          EPS_STORAGE_SCALING 0.1
        &END
        &END
        FRACTION 0.12
       &END
      &END XC
      &DENSITY_FITTING
      &END
    &PRINT
      &PDOS
        NLUMO 100
        COMPONENTS .TRUE.
      &END PDOS
    &END PRINT
    &END DFT
  &SUBSYS
    &CELL
    A     1.7166299819900004E+01    0.0000000000000000E+00
 0.0000000000000000E+00
    B     0.0000000000000000E+00    1.7678800582899999E+01
 0.0000000000000000E+00
    C     0.0000000000000000E+00    0.0000000000000000E+00
 3.3554000854500003E+01
    PERIODIC  XYZ
    MULTIPLE_UNIT_CELL  1 1 1
    &END CELL
 &TOPOLOGY
    COORD_FILE_NAME final-geom-opt.xyz
    COORD_FILE_FORMAT XYZ
  &END TOPOLOGY

    &KIND Cu
      ELEMENT Cu
      BASIS_SET DZVP-MOLOPT-SR-GTH
      BASIS_SET AUX_FIT cFIT10
      POTENTIAL GTH-PBE-q11
       &BS  T
         &ALPHA
           NEL  2 2
           L  2 0
           N  3 4
         &END ALPHA
         &BETA
           NEL  -2 -2
           L  2 0
           N  3 4
         &END BETA
       &END BS
    &END KIND

    &KIND Al
      ELEMENT Al
      BASIS_SET DZVP-MOLOPT-SR-GTH
      BASIS_SET AUX_FIT cFIT3
      POTENTIAL GTH-PBE-q3
    &END KIND

    &KIND O_D
      ELEMENT O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      BASIS_SET AUX_FIT cFIT3
      POTENTIAL GTH-PBE-q6
    &END KIND
   &KIND O_COOH
      ELEMENT O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      BASIS_SET AUX_FIT cFIT3
      POTENTIAL GTH-PBE-q6
    &END KIND

     &KIND H
       ELEMENT H
       BASIS_SET DZVP-MOLOPT-SR-GTH
       BASIS_SET AUX_FIT cFIT3
       POTENTIAL GTH-PBE-q1
     &END KIND

     &KIND H_COOH
       ELEMENT H
       BASIS_SET DZVP-MOLOPT-SR-GTH
       BASIS_SET AUX_FIT cFIT3
       POTENTIAL GTH-PBE-q1
     &END KIND

    &KIND O
      ELEMENT O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      BASIS_SET AUX_FIT cFIT3
      POTENTIAL GTH-PBE-q6
    &END KIND

    &KIND N
       ELEMENT N
       BASIS_SET DZVP-MOLOPT-SR-GTH
       BASIS_SET AUX_FIT cFIT3
       POTENTIAL GTH-PBE-q5
    &END KIND

    &KIND C
       ELEMENT C
       BASIS_SET DZVP-MOLOPT-SR-GTH
       BASIS_SET AUX_FIT cFIT3
       POTENTIAL GTH-PBE-q4
    &END KIND

    &KIND C_COOH
       ELEMENT C
       BASIS_SET DZVP-MOLOPT-SR-GTH
       BASIS_SET AUX_FIT cFIT3
       POTENTIAL GTH-PBE-q4
    &END KIND

  &END SUBSYS

 Moreover, I am running the calculation on 4 nodes with 52 processors each.
The most surprising thing is that increasing the number of OMP threads
beyond 1 actually makes the calculation slower. It is already quite slow —
a single SCF step takes about 11 minutes.This is my SLUM submission script:

#!/bin/bash
#SBATCH --job-name=HSE06
#SBATCH --nodes=4
#SBATCH --ntasks-per-node=52
#SBATCH --partition=taras2-6230r

module purge
module load cp2k/may2025-gnu14.2.0-openmpi4.1.6-psm211.2.230

# OpenMP settings
export OMP_NUM_THREADS=1

# Run
mpirun cp2k.popt -i SLAB+DYE.inp -o SLAB+DYE.out

I was wondering if it is possible to increase the calculation speed. I hope
this email is clear
~

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