Poor performance of hybrid functional calculation

Lorenzo Lagasco

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May 19, 2026, 5:46:57 AM (3 days ago) May 19

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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

~

Johann Pototschnig

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May 19, 2026, 7:44:32 AM (3 days ago) May 19

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If the computation gets slower with more OMP threads, most of the time they are run on the same CPU.

You can add to mpirun "--bind-to none" or explicit binding.

Since you have 52 CPUs you can 13 MPI processes with 4 threads each. Depending on the method it can be faster than 52 MPI processes.

At the end of the output file statistics are provided (showing which routine/ library used how much time).

Can you ether provide the output or this information? This should show which library/routine is costly.

best

Lorenzo Lagasco

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May 19, 2026, 8:47:56 AM (3 days ago) May 19

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Unfortunately, the calculation is still going and statistics are not yet printed.

Best

Lorenzo Lagasco

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Jürg Hutter

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May 19, 2026, 10:57:28 AM (3 days ago) May 19

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Hi
if you are really trying to do a HSE06 calculation, you need to change your &XC section.
Have a look at some examples in the regtest directories

tests/QS/regtest-hybrid-2/3/4

for examples of correctly defined functionals.

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Lorenzo Lagasco <lagasco...@gmail.com>
Sent: Tuesday, May 19, 2026 11:48 AM
To: cp...@googlegroups.com
Subject: [CP2K:22238] Poor performance of hybrid functional calculation

COORD_FILE_NAME final-geom-opt.xyz<http://final-geom-opt.xyz>

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Lorenzo Lagasco

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May 20, 2026, 5:24:50 AM (2 days ago) May 20

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Good morning,

ok, I'm going to check the examples. Thanks for the useful information!

Best regards,

Lorenzo Lagasco

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