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multi-threads problem in PBE Calculation

Open JTaozhang opened this issue 5 months ago • 3 comments

Describe the bug

Hi there,

Recently, I am trying to use abacus (3.9.0.8) to calculate the hamitonian matrix of Amorphorous HfO2 slab within PBE functional, containing 480 atoms. However, it is stucked, if I use multi-threads mode. if I use multi-processor mode, the calculation runs normally.

the details of the stucking:

First, the **.log file indicate that the program was stucked in scf iteration process, which is shown below,

                          ABACUS v3.9.0.8

           Atomic-orbital Based Ab-initio Computation at UStc                    

                 Website: http://abacus.ustc.edu.cn/                             
           Documentation: https://abacus.deepmodeling.com/                       
              Repository: https://github.com/abacusmodeling/abacus-develop       
                          https://github.com/deepmodeling/abacus-develop         
                  Commit: unknown

Wed Aug 13 17:01:39 2025 MAKE THE DIR : OUT.HfO2/ RUNNING WITH DEVICE : CPU / AMD EPYC 9654 96-Core Processor

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Warning: the number of valence electrons in pseudopotential > 4 for Hf: [Xe] 4f14 5d2 6s2 Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

UNIFORM GRID DIM : 256 * 225 * 432 UNIFORM GRID DIM(BIG): 64 * 45 * 108 DONE(4.20134 SEC) : SETUP UNITCELL DONE(4.27215 SEC) : SYMMETRY DONE(4.38976 SEC) : INIT K-POINTS

Self-consistent calculations for electrons

SPIN KPOINTS PROCESSORS THREADS NBASE
1 4 1 96 10390

Use Systematically Improvable Atomic bases

ELEMENT ORBITALS NBASE NATOM XC
Hf 4s2p2d2f1g-7au 43 160
O 2s2p1d-7au 13 270

Initial plane wave basis and FFT box

DONE(4.64944 SEC) : INIT PLANEWAVE DONE(204.801 SEC) : LOCAL POTENTIAL

SELF-CONSISTENT :

START CHARGE : atomic DONE(252.444 SEC) : INIT SCF

Second, the runing_scf.log indicate that the program was stuck at the ION= 1 ELEC= 1, the detail information is shown below, ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- ==> Exx_LRI_Interface::exx_eachiterinit 682.873 GB 252.241 s ==> HamiltLCAO::refresh 682.873 GB 252.241 s ==> ESolver_KS_LCAO::hamilt2rho_single 682.873 GB 252.241 s ==> HSolverLCAO::solve 682.873 GB 252.241 s ==> HamiltLCAO::updateHk 682.873 GB 252.241 s ==> OperatorLCAO::init 682.873 GB 252.241 s ==> Veff::contributeHR 682.873 GB 252.324 s ==> Gint_interface::cal_gint 682.873 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.873 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 252.324 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_interface::cal_gint_vlocal 682.8 GB 321.91 s ==> Gint_k::transfer_pvpR 682.8 GB 321.911 s ==> OperatorLCAO::init 682.8 GB 321.972 s ==> OverlapNew::calculate_SR 682.8 GB 321.972 s ==> OverlapNew::contributeHk 682.8 GB 353.909 s ==> OperatorLCAO::init 682.8 GB 354.049 s ==> EkineticNew::contributeHR 682.8 GB 354.049 s ==> EkineticNew::calculate_HR 682.467 GB 354.098 s ==> NonlocalNew::contributeHR 682.467 GB 385.985 s ==> NonlocalNew::calculate_HR 682.467 GB 385.985 s

Much thanks for your kind help. if you need more information, I shall reply to you and provide related files as soon as possible.

Best, Tao

Expected behavior

the program smoothly runs the pbe-scf calculation in multithread mode.

To Reproduce

To reproduce my case, I provide the necessary files here.

test.zip

Environment

abacus-3.9.0.8 is compiled based on gcc/13.3.0, the other environmental softwares are installed by toolchain.sh, for example, elpa-2025.01.001, openblas-0.3.29, openmpi-5.0.7,rapidjson-master, scalapack-2.2.2,cmake-3.31.7,cereal-master.

my linux system information is, LSB Version: :core-4.1-amd64:core-4.1-noarch:cxx-4.1-amd64:cxx-4.1-noarch:desktop-4.1-amd64:desktop-4.1-noarch:languages-4.1-amd64:languages-4.1-noarch:printing-4.1-amd64:printing-4.1-noarch Distributor ID: CentOS Description: CentOS Linux release 8.5.2111 Release: 8.5.2111 Codename: n/a

calculation node information, 架构： x86_64 CPU 运行模式： 32-bit, 64-bit 字节序： Little Endian CPU: 192 在线 CPU 列表： 0-191 每个核的线程数： 1 每个座的核数： 96 座： 2 NUMA 节点： 8 厂商 ID： AuthenticAMD CPU 系列： 25 型号： 17 型号名称： AMD EPYC 9654 96-Core Processor

Additional Context

Althrough Mutil-processors mode works fluently. I still need multi-threads mode works right, because hse functional is problematic either and it is much difficult to find out the solution. So Dr. peize Lin suggest me to create an issue here to consult the errors while using multi-threads mode within pbe functional, first.

much thanks for your kind help.

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JTaozhang avatar Aug 18 '25 09:08 JTaozhang

@A-006 have suggested me to set "fft_mode 1" to accelerate multi-threads calculation, maybe @JTaozhang you can try it.

dyzheng avatar Aug 20 '25 10:08 dyzheng

@A-006 have suggested me to set "fft_mode 1" to accelerate multi-threads calculation, maybe @JTaozhang you can try it.

Setting "fft_mode 1" affects FFTW, but I'm not sure to what extent it impacts the FFT computation in the LCAO method.

A-006 avatar Aug 20 '25 12:08 A-006

Hi @dyzheng @A-006 ,

In my case, it still doesn't work with fft_mode 1.

still stucked at here, => Grid_BigCell::init_tau_in_bigcell 685 GB 389 s ==> Grid_MeshBall::init_meshball 685 GB 389 s ==> Grid_Technique::init_atoms_on_grid 685 GB 389 s ==> Grid_Technique::get_startind 685 GB 389 s ==> Grid_BigCell::grid_expansion_index 685 GB 389 s ==> Grid_Techinique::init_atoms_on_grid2 685 GB 390 s ==> Grid_BigCell::grid_expansion_index 685 GB 390 s

Warning_Memory_Consuming allocated: GT::which_atom 9.72 MB

Warning_Memory_Consuming allocated: GT::which_bigcell 9.72 MB

Warning_Memory_Consuming allocated: GT::which_unitcell 9.72 MB ==> Grid_Technique::init_ijr_and_nnrg 685 GB 390 s ==> Grid_Technique::cal_trace_lo 685 GB 390 s Atom number in sub-FFT-grid = 430 Local orbitals number in sub-FFT-grid = 10390 ==> Record_adj::for_2d 685 GB 390 s ParaV.nnr = 42720776 ==> LCAO_domain::grid_prepare 685 GB 390 s ==> Gint_k::prep_grid 685 GB 390 s ==> Potential::pot_register 682 GB 391 s ==> Potential::get_pot_type 682 GB 391 s ==> Potential::get_pot_type 682 GB 391 s ==> Potential::get_pot_type 682 GB 391 s ==> Veff::initialize_HR 682 GB 391 s ==> Gint::initialize_pvpR 682 GB 391 s

Warning_Memory_Consuming allocated: Gint::hRGint 213 MB

Warning_Memory_Consuming allocated: Gint::DMRGint 211 MB ==> OverlapNew::initialize_SR 681 GB 391 s ==> EkineticNew::initialize_HR 681 GB 391 s ==> NonlocalNew::initialize_HR 681 GB 391 s

Warning_Memory_Consuming allocated: HamiltLCAO::hR 349 MB

Warning_Memory_Consuming allocated: HamiltLCAO::sR 213 MB ==> Exx_LRI_Interface::exx_beforescf 681 GB 391 s ==> Charge::set_rho_core 681 GB 391 s init_chg = atomic ==> Charge::atomic_rho 681 GB 391 s ==> Charge::renormalize_rho 681 GB 410 s ==> Charge::sum_rho 681 GB 410 s ==> Charge::sum_rho 681 GB 410 s ==> Potential::init_pot 680.807 GB 410.486 s ==> Potential::update_from_charge 680.807 GB 410.486 s ==> Potential::cal_fixed_v 680.807 GB 410.486 s ==> PotLocal::cal_fixed_v 680.807 GB 410.493 s ==> Potential::cal_veff 680.806 GB 410.965 s ==> H_Hartree_pw::v_hartree 680.806 GB 410.979 s ==> PotXC::cal_veff 680.807 GB 411.854 s ==> XC_Functional::v_xc 680.807 GB 411.854 s ==> XC_Functional::gradcorr 680.626 GB 413.76 s ==> Potential::interpolate_vrs 680.811 GB 421.212 s ==> DensityMatrix::init_DMR 680.811 GB 421.221 s

Warning_Memory_Consuming allocated: DensityMatrix::DMR 344.153 MB ==> Symmetry_rho::reduce_to_fullrhog 680.315 GB 421.619 s ==> Symmetry_rho::rhog_piece_to_all 680.27 GB 422.985 s DONE : INIT SCF Time : 423.37 (SEC)

==> ESolver_KS_LCAO::iter_init 680.493 GB 423.37 s

ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- ==> Exx_LRI_Interface::exx_eachiterinit 680.493 GB 423.403 s ==> HamiltLCAO::refresh 680.493 GB 423.403 s ==> ESolver_KS_LCAO::hamilt2rho_single 680.493 GB 423.403 s ==> HSolverLCAO::solve 680.493 GB 423.403 s ==> HamiltLCAO::updateHk 680.493 GB 423.403 s ==> OperatorLCAO::init 680.493 GB 423.403 s ==> Veff::contributeHR 680.493 GB 423.486 s ==> Gint_interface::cal_gint 680.493 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.493 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 423.486 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_interface::cal_gint_vlocal 680.439 GB 493.365 s ==> Gint_k::transfer_pvpR 680.439 GB 493.366 s ==> OperatorLCAO::init 680.439 GB 493.427 s ==> OverlapNew::calculate_SR 680.439 GB 493.427 s ==> OverlapNew::contributeHk 680.441 GB 525.395 s ==> OperatorLCAO::init 680.441 GB 525.535 s ==> EkineticNew::contributeHR 680.441 GB 525.535 s ==> EkineticNew::calculate_HR 680.105 GB 525.585 s ==> NonlocalNew::contributeHR 680.111 GB 557.567 s ==> NonlocalNew::calculate_HR 680.111 GB 557.567 s ==> OperatorLCAO::contributeHk 680.109 GB 1267.06 s ==> HSolverLCAO::hamiltSolvePsiK 680.109 GB 1267.19 s ==> DiagoElpa::diag 680.109 GB 1267.19 s

Best, Tao

JTaozhang avatar Aug 21 '25 05:08 JTaozhang