[CP2K-user] [CP2K:22240] Re: Poor performance of hybrid functional calculation
Lorenzo Lagasco
lagascolorenzo at gmail.com
Tue May 19 12:49:15 UTC 2026
Unfortunately, the calculation is still going and statistics are not yet
printed.
Best
Lorenzo Lagasco
Il giorno mar 19 mag 2026 alle ore 13:46 Johann Pototschnig <
pototschnig.johann at gmail.com> ha scritto:
> 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
>
> On Tuesday, May 19, 2026 at 11:46:57 AM UTC+2 Lorenzo Lagasco wrote:
>
>> 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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