'Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh' in warning.log when running lcao relax

[JHWang1001]

Describe the bug

When I running the relax on the 'A quick LCAO example' in Doc, the calculation cannot continue normally. warning.log prompts me : Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. But when I run a pw relax calculation, this error does not occur.

Here is my input files:
INPUT:

INPUT_PARAMETERS
pseudo_dir /public23/home/sca4088/jhwang/abacus/abacus-develop-3.8.4/pseudo/SG15_ONCV_v1.0_upf
orbital_dir /public23/home/sca4088/jhwang/abacus/abacus-develop-3.8.4/orbit/SG15-Version1p0__StandardOrbitals-Version2p0/SG15-Version1p0__StandardOrbitals-Version2p0
suffix                  CsPbI3
ecutwfc                 100             # Rydberg
basis_type              lcao 
calculation             relax   # this is the key parameter telling abacus to do a optimization calculation
force_thr_ev            0.01            # the threshold of the force convergence, in unit of eV/Angstrom
stress_thr              5               # the threshold of the stress convergence, in unit of kBar
relax_nmax              100             # the maximal number of ionic iteration steps
kspacing            0.05
out_stru                1

STRU:

ATOMIC_SPECIES
Cs  132.905  Cs_ONCV_PBE-1.0.upf
Pb  207.210  Pb_ONCV_PBE-1.0.upf
I  126.904  I_ONCV_PBE-1.0.upf

NUMERICAL_ORBITAL
Cs_gga_10au_100Ry_4s2p1d.orb
Pb_gga_7au_100Ry_2s2p2d1f.orb
I_gga_7au_100Ry_2s2p2d1f.orb

LATTICE_CONSTANT
1.8897262032952922

LATTICE_VECTORS
9.037906166787  0.000000000000  0.000000000000
0.000000000000  9.037906166787  0.000000000000
0.000000000000  0.000000000000  12.78281373609

ATOMIC_POSITIONS
Direct

Cs
0.000
4
0.000000000000  0.500000000000  0.250000000000  1  1  1  mag  0.0
0.500000000000  0.000000000000  0.250000000000  1  1  1  mag  0.0
0.000000000000  0.500000000000  0.750000000000  1  1  1  mag  0.0
0.500000000000  0.000000000000  0.750000000000  1  1  1  mag  0.0

Pb
0.000
4
0.000000000000  0.000000000000  0.000000000000  1  1  1  mag  0.0
0.500000000000  0.500000000000  0.000000000000  1  1  1  mag  0.0
0.000000000000  0.000000000000  0.500000000000  1  1  1  mag  0.0
0.500000000000  0.500000000000  0.500000000000  1  1  1  mag  0.0

I 
0.000
12
0.000000000000  0.000000000000  0.250000000000  1  1  1  mag  0.0
0.250000000000  0.250000000000  0.000000000000  1  1  1  mag  0.0
0.250000000000  0.750000000000  0.000000000000  1  1  1  mag  0.0
0.500000000000  0.500000000000  0.250000000000  1  1  1  mag  0.0
0.750000000000  0.750000000000  0.000000000000  1  1  1  mag  0.0
0.750000000000  0.250000000000  0.000000000000  1  1  1  mag  0.0
0.000000000000  0.000000000000  0.750000000000  1  1  1  mag  0.0
0.250000000000  0.250000000000  0.500000000000  1  1  1  mag  0.0
0.250000000000  0.750000000000  0.500000000000  1  1  1  mag  0.0
0.500000000000  0.500000000000  0.750000000000  1  1  1  mag  0.0
0.750000000000  0.750000000000  0.500000000000  1  1  1  mag  0.0
0.750000000000  0.250000000000  0.500000000000  1  1  1  mag  0.0

output file stdout:

Mon Jan  6 16:52:56 2025
 MAKE THE DIR         : OUT.CsPbI3/
 RUNNING WITH DEVICE  : CPU / AMD EPYC 7452 32-Core Processor

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 Warning: the number of valence electrons in pseudopotential > 1 for Cs: [Xe] 6s1
 Warning: the number of valence electrons in pseudopotential > 4 for Pb: [Xe] 4f14 5d10 6s2 6p2
 Warning: the number of valence electrons in pseudopotential > 7 for I: [Kr] 4d10 5s2 5p5
 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        : 120 * 120 * 160
 UNIFORM GRID DIM(BIG)   : 24 * 24 * 40
 DONE(0.511311   SEC) : SETUP UNITCELL
 DONE(0.577874   SEC) : SYMMETRY
 DONE(0.675818   SEC) : INIT K-POINTS
 ---------------------------------------------------------
 Ion relaxation calculations
 ---------------------------------------------------------
 SPIN    KPOINTS         PROCESSORS  THREADS     NBASE       
 1       60              64          64          460         
 ---------------------------------------------------------
 Use Systematically Improvable Atomic bases
 ---------------------------------------------------------
 ELEMENT ORBITALS        NBASE       NATOM       XC          
 Cs      4s2p1d-10au     15          4           
 Pb      2s2p2d1f-7au    25          4           
 I       2s2p2d1f-7au    25          12          
 ---------------------------------------------------------
 Initial plane wave basis and FFT box
 ---------------------------------------------------------
 DONE(0.703376   SEC) : INIT PLANEWAVE
 DONE(1.29646    SEC) : LOCAL POTENTIAL
 -------------------------------------------
 STEP OF RELAXATION : 1
 -------------------------------------------
 START CHARGE      : atomic
 DONE(1.70675    SEC) : INIT SCF
[ec1012:19239:0:19239] Caught signal 4 (Illegal instruction: illegal operand)
[ec1012:19271:0:19271] Caught signal 4 (Illegal instruction: illegal operand)
[ec1012:19255:0:19255] Caught signal 4 (Illegal instruction: illegal operand)
[ec1012:19263:0:19263] Caught signal 4 (Illegal instruction: illegal operand)
[ec1012:19287:0:19287] Caught signal 4 (Illegal instruction: illegal operand)
[ec1012:19279:0:19279] Caught signal 4 (Illegal instruction: illegal operand)
[ec1012:19295:0:19295] Caught signal 4 (Illegal instruction: illegal operand)
[ec1012:19247:0:19247] Caught signal 4 (Illegal instruction: illegal operand)
==== backtrace (tid:  19271) ====
 0 0x000000000004d455 ucs_debug_print_backtrace()  ???:0
 1 0x00000000000fe280 elpa2_compute_mp_bandred_complex_double_()  ???:0
 2 0x000000000015064c elpa2_impl_mp_elpa_solve_evp_complex_2stage_double_impl_()  ???:0
 3 0x000000000004ddee elpa_impl_mp_elpa_eigenvectors_dc_()  ???:0
 4 0x000000000004d3a3 elpa_eigenvectors_dc()  ???:0
 5 0x0000000000a65d32 ELPA_Solver::generalized_eigenvector()  ???:0
 6 0x0000000000a4de55 hsolver::DiagoElpa<std::complex<double> >::diag()  ???:0
 7 0x0000000000a41fdc hsolver::HSolverLCAO<std::complex<double>, base_device::DEVICE_CPU>::hamiltSolvePsiK()  ???:0
 8 0x0000000000a41ad2 hsolver::HSolverLCAO<std::complex<double>, base_device::DEVICE_CPU>::solve()  ???:0
 9 0x0000000000970c51 ModuleESolver::ESolver_KS_LCAO<std::complex<double>, double>::hamilt2density_single()  ???:0
10 0x000000000057f900 ModuleESolver::ESolver_KS<std::complex<double>, base_device::DEVICE_CPU>::hamilt2density()  ???:0
11 0x000000000057f5ed ModuleESolver::ESolver_KS<std::complex<double>, base_device::DEVICE_CPU>::runner()  ???:0
12 0x00000000006c28bf Relax_Driver::relax_driver()  ???:0
13 0x000000000041bfe8 Driver::driver_run()  ???:0
14 0x000000000041ac24 Driver::init()  ???:0
15 0x0000000000418311 main()  ???:0
16 0x0000000000022555 __libc_start_main()  ???:0
17 0x00000000004181a9 _start()  ???:0

warning.log:

AUTO_SET NBANDS to 178
 AUTO_SET NBANDS to 178
 Generate k-points file according to KSPACING: KPT
 Grid_Technique::init_atoms_on_grid  warning : No atom on this sub-FFT-mesh.
      Processor           Atom
              1             11
              2             11
              3             10
              4             10
              5             10
              6             10
              7              9
              8              8
              9              9
             10              8
             11              8
             12              9
             13              8
             14              9
             15             10
             16             10
             17             10
             18             10
             19             11
             20             11
             21             11
             22             11
             23             10
             24             10
             25             10
             26             10
             27              9
             28              8
             29              9
             30              8
             31              8
             32              9
             33              8
             34              9
             35             10
             36             10
             37             10
             38             10
             39             11
             40             11
             41              0
             42              0
             43              0
             44              0
             45              0
             46              0
             47              0
             48              0
             49              0
             50              0
             51              0
             52              0
             53              0
             54              0
             55              0
             56              0
             57              0
             58              0
             59              0
             60              0
             61              0
             62              0
             63              0
             64              0
                            startmag_type = 2
                       charge from rho_at = 8.60979
                         charge should be = 9
                            startmag_type = 2
                       charge from rho_at = 13.8979
                         charge should be = 14
                            startmag_type = 2
                       charge from rho_at = 16.9755
                         charge should be = 17

 SETUP ATOMIC RHO FOR SPIN 1
                 Electron number from rho = 296
           total electron number from rho = 296
                                should be = 296
                 charge before normalized = 296.000000000003
                  charge after normalized = 296

running_relax.log:

       58             38           2022
       59             38           2022
       60             38           2022
       61             38           2022
       62             38           2022
       63             38           2022
       64             38           2022
 --------------- sum -------------------
       64           2449         129583
 DONE : INIT PLANEWAVE Time : 0.703359 (SEC)

 SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS
 SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS
 SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS
 max number of nonlocal projetors among all species is 8

 Warning_Memory_Consuming allocated:  TwoCenterTable: Kinetic 10.2575 MB

 Warning_Memory_Consuming allocated:  TwoCenterTable: Overlap 10.2575 MB

 Warning_Memory_Consuming allocated:  TwoCenterTable: Nonlocal 10.1807 MB
 DONE : LOCAL POTENTIAL Time : 1.29642 (SEC)


 -------------------------------------------
 STEP OF RELAXATION : 1
 -------------------------------------------




 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
 |                                                                    |
 | Search adjacent atoms:                                             |
 | Set the adjacent atoms for each atom and set the periodic boundary |
 | condition for the atoms on real space FFT grid. For k-dependent    |
 | algorithm, we also need to set the sparse H and S matrix element   |
 | for each atom.                                                     |
 |                                                                    |
 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<





 SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS
                  longest orb rcut (Bohr) = 10
   longest nonlocal projector rcut (Bohr) = 3.68
              searching radius is (Bohr)) = 27.4
         searching radius unit is (Bohr)) = 1.89

 SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION
                          real space grid = [ 120, 120, 160 ]
                 big cell numbers in grid = [ 24, 24, 40 ]
             meshcell numbers in big cell = [ 5, 5, 4 ]
                        extended fft grid = [ 15, 15, 17 ]
                dimension of extened grid = [ 55, 55, 75 ]
                            UnitCellTotal = 27
              Atom number in sub-FFT-grid = 14
    Local orbitals number in sub-FFT-grid = 310
                                ParaV.nnr = 11660
                                 init_chg = atomic
 DONE : INIT SCF Time : 1.70669 (SEC)

Expected behavior

How do I perform the correct calculation? Will changing the version fix the problem?

To Reproduce

No response

Environment

my sub script

#!/bin/bash
#SBATCH -p amd_256
#SBATCH -N 1
#SBATCH -n 64
source /public23/soft/modules/module.sh 
module load  fftw/3.3.8-mpi boost/163-intel18  elpa/2021.05.002  gcc/7.3.0-wzm  intel/2021.2  mpi/intel/2021.2  
module unload mpi/intel/18.2

export PATH=/public23/home/sca4088/jhwang/abacus/abacus-develop-3.8.4/bin:$PATH
ulimit -s unlimited

mpirun -np 64 ABACUS.mpi

Additional Context

No response

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[dzzz2001]

I tested your example on my computer using the same STRU and INPUT files, but I did not reproduce the error; the calculation completed successfully. My command is "OMP_NUM_THREADS=1 mpirun -n 64 --use-hwthread-cpus --oversubscribe ~/abacus/abacus-develop/build/abacus" and here is the output:

                                                                                      
                              ABACUS v3.9.0

               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: 706633f24 (Mon Jan 6 15:42:06 2025 +0800)

 Mon Jan  6 21:43:21 2025
WARNING: Total thread number(64) is larger than hardware availability(56).
The results may be INCORRECT. Please set the environment variable OMP_NUM_THREADS to a proper value.

 MAKE THE DIR         : OUT.ABACUS/
 RUNNING WITH DEVICE  : GPU / NVIDIA GeForce RTX 3090

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 Warning: the number of valence electrons in pseudopotential > 1 for Cs: [Xe] 6s1
 Warning: the number of valence electrons in pseudopotential > 4 for Pb: [Xe] 4f14 5d10 6s2 6p2
 Warning: the number of valence electrons in pseudopotential > 7 for I: [Kr] 4d10 5s2 5p5
 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        : 120 * 120 * 160
 UNIFORM GRID DIM(BIG)   : 24 * 24 * 40
 DONE(3.26583    SEC) : SETUP UNITCELL
 DONE(3.38417    SEC) : SYMMETRY
 DONE(3.63232    SEC) : INIT K-POINTS
 ---------------------------------------------------------
 Ion relaxation calculations
 ---------------------------------------------------------
 SPIN    KPOINTS         PROCESSORS  THREADS     NBASE       
 1       60              64          64          460         
 ---------------------------------------------------------
 Use Systematically Improvable Atomic bases
 ---------------------------------------------------------
 ELEMENT ORBITALS        NBASE       NATOM       XC          
 Cs      4s2p1d-10au     15          4           
 Pb      2s2p2d1f-7au    25          4           
 I       2s2p2d1f-7au    25          12          
 ---------------------------------------------------------
 Initial plane wave basis and FFT box
 ---------------------------------------------------------
 DONE(3.70633    SEC) : INIT PLANEWAVE
 DONE(6.97803    SEC) : LOCAL POTENTIAL
 -------------------------------------------
 STEP OF RELAXATION : 1
 -------------------------------------------
 gemm_algo_selector::Fastest time: 0.111616 ms
 START CHARGE      : atomic
 DONE(21.4094    SEC) : INIT SCF
 ITER       ETOT/eV          EDIFF/eV         DRHO     TIME/s
 GE1     -4.14304234e+04   0.00000000e+00   4.1978e-02  17.27
 GE2     -4.14330178e+04  -2.59445988e+00   1.6593e-02  16.95
 GE3     -4.14330466e+04  -2.88050300e-02   6.2081e-03  17.02
 GE4     -4.14330513e+04  -4.66831238e-03   2.5162e-03  16.42
 GE5     -4.14330530e+04  -1.72130075e-03   2.8130e-04  16.21
 GE6     -4.14330531e+04  -4.24653659e-05   4.3913e-05  16.37
 GE7     -4.14330531e+04  -9.87971117e-07   6.3621e-06  16.09
 GE8     -4.14330531e+04  -1.72436013e-08   7.3711e-07  16.64
 GE9     -4.14330531e+04  -6.62025598e-10   1.3640e-07  16.46
 GE10    -4.14330531e+04   4.94972410e-11   1.3450e-08  16.24
 ETOT DIFF (eV)       : 0
 LARGEST GRAD (eV/A)  : 4.12783e-12
TIME STATISTICS
------------------------------------------------------------------------------------
    CLASS_NAME                    NAME                TIME/s  CALLS   AVG/s  PER/%  
------------------------------------------------------------------------------------
                   total                              192.50 13       14.81  100.00 
 Driver            reading                            0.09   1        0.09   0.05   
 Input_Conv        Convert                            0.00   1        0.00   0.00   
 Driver            driver_line                        192.41 1        192.41 99.95  
 UnitCell          check_tau                          0.00   1        0.00   0.00   
 ESolver_KS_LCAO   before_all_runners                 6.86   1        6.86   3.56   
 PW_Basis_Sup      setuptransform                     0.03   1        0.03   0.02   
 PW_Basis_Sup      distributeg                        0.03   1        0.03   0.01   
 mymath            heapsort                           0.01   589      0.00   0.00   
 Charge_Mixing     init_mixing                        0.00   1        0.00   0.00   
 Symmetry          analy_sys                          0.12   1        0.12   0.06   
 PW_Basis_K        setuptransform                     0.03   1        0.03   0.01   
 PW_Basis_K        distributeg                        0.02   1        0.02   0.01   
 PW_Basis          setup_struc_factor                 0.02   1        0.02   0.01   
 NOrbital_Lm       extra_uniform                      0.33   21       0.02   0.17   
 Mathzone_Add1     SplineD2                           0.00   21       0.00   0.00   
 Mathzone_Add1     Cubic_Spline_Interpolation         0.02   21       0.00   0.01   
 Mathzone_Add1     Uni_Deriv_Phi                      0.30   21       0.01   0.16   
 ppcell_vl         init_vloc                          0.35   1        0.35   0.18   
 Ions              opt_ions                           185.43 1        185.43 96.32  
 ESolver_KS_LCAO   runner                             181.72 1        181.72 94.40  
 ESolver_KS_LCAO   before_scf                         14.42  1        14.42  7.49   
 atom_arrange      search                             0.00   1        0.00   0.00   
 atom_arrange      grid_d.init                        0.00   1        0.00   0.00   
 Grid              Construct_Adjacent_expand          0.00   1        0.00   0.00   
 Grid              Construct_Adjacent_expand_periodic 0.00   20       0.00   0.00   
 Grid_Technique    init                               12.28  1        12.28  6.38   
 Grid_BigCell      grid_expansion_index               0.01   2        0.01   0.01   
 Grid_Driver       Find_atom                          0.00   200      0.00   0.00   
 Record_adj        for_2d                             0.02   1        0.02   0.01   
 LCAO_domain       grid_prepare                       0.00   1        0.00   0.00   
 Veff              initialize_HR                      0.00   1        0.00   0.00   
 OverlapNew        initialize_SR                      0.00   1        0.00   0.00   
 EkineticNew       initialize_HR                      0.00   1        0.00   0.00   
 NonlocalNew       initialize_HR                      0.00   1        0.00   0.00   
 Charge            set_rho_core                       0.00   1        0.00   0.00   
 Charge            atomic_rho                         2.23   2        1.12   1.16   
 PW_Basis_Sup      recip2real                         2.83   78       0.04   1.47   
 PW_Basis_Sup      gathers_scatterp                   2.51   78       0.03   1.30   
 Potential         init_pot                           0.43   1        0.43   0.22   
 Potential         update_from_charge                 3.92   11       0.36   2.04   
 Potential         cal_fixed_v                        0.04   1        0.04   0.02   
 PotLocal          cal_fixed_v                        0.04   1        0.04   0.02   
 Potential         cal_v_eff                          3.88   11       0.35   2.01   
 H_Hartree_pw      v_hartree                          0.42   11       0.04   0.22   
 PW_Basis_Sup      real2recip                         2.46   89       0.03   1.28   
 PW_Basis_Sup      gatherp_scatters                   2.10   89       0.02   1.09   
 PotXC             cal_v_eff                          3.44   11       0.31   1.79   
 XC_Functional     v_xc                               3.43   11       0.31   1.78   
 Potential         interpolate_vrs                    0.01   11       0.00   0.00   
 Symmetry          rhog_symmetry                      5.03   11       0.46   2.61   
 Symmetry          group fft grids                    0.86   11       0.08   0.45   
 H_Ewald_pw        compute_ewald                      0.01   1        0.01   0.00   
 HSolverLCAO       solve                              155.40 10       15.54  80.73  
 HamiltLCAO        updateHk                           13.91  600      0.02   7.23   
 OperatorLCAO      init                               13.63  1800     0.01   7.08   
 Veff              contributeHR                       13.18  10       1.32   6.85   
 Gint_interface    cal_gint                           23.96  21       1.14   12.45  
 Gint_interface    cal_gint_vlocal                    11.99  10       1.20   6.23   
 Gint_k            transfer_pvpR                      1.20   10       0.12   0.62   
 OverlapNew        calculate_SR                       0.03   1        0.03   0.02   
 OverlapNew        contributeHk                       0.25   600      0.00   0.13   
 EkineticNew       contributeHR                       0.03   10       0.00   0.01   
 EkineticNew       calculate_HR                       0.03   1        0.03   0.01   
 NonlocalNew       contributeHR                       0.08   10       0.01   0.04   
 NonlocalNew       calculate_HR                       0.07   1        0.07   0.04   
 OperatorLCAO      contributeHk                       0.33   600      0.00   0.17   
 HSolverLCAO       hamiltSolvePsiK                    127.08 600      0.21   66.02  
 DiagoElpa         elpa_solve                         123.68 600      0.21   64.25  
 elecstate         cal_dm                             2.35   11       0.21   1.22   
 psiMulPsiMpi      pdgemm                             2.34   660      0.00   1.21   
 DensityMatrix     cal_DMR                            0.30   11       0.03   0.16   
 ElecStateLCAO     psiToRho                           12.12  10       1.21   6.30   
 Gint              transfer_DMR                       1.05   10       0.11   0.55   
 Gint_interface    cal_gint_rho                       10.55  10       1.05   5.48   
 Charge_Mixing     get_drho                           0.02   10       0.00   0.01   
 Charge            mix_rho                            0.53   9        0.06   0.28   
 Charge            Broyden_mixing                     0.19   9        0.02   0.10   
 ModuleIO          write_rhog                         0.34   1        0.34   0.18   
 ESolver_KS_LCAO   after_scf                          1.25   1        1.25   0.65   
 ESolver_KS_LCAO   cal_force                          3.70   1        3.70   1.92   
 Force_Stress_LCAO getForceStress                     3.70   1        3.70   1.92   
 Forces            cal_force_loc                      0.06   1        0.06   0.03   
 Forces            cal_force_ew                       0.04   1        0.04   0.02   
 Forces            cal_force_cc                       0.00   1        0.00   0.00   
 Forces            cal_force_scc                      1.20   1        1.20   0.62   
 Force_LCAO        ftable                             1.98   1        1.98   1.03   
 Force_LCAO        allocate                           0.09   1        0.09   0.05   
 LCAO_domain       build_ST_new                       0.09   2        0.04   0.05   
 Force_LCAO        cal_pulay_fs_center2               0.00   2        0.00   0.00   
 Gint_interface    cal_gint_force                     1.43   1        1.43   0.74   
 NonlocalNew       cal_force_stress                   0.41   1        0.41   0.22   
 ESolver_KS_LCAO   after_all_runners                  0.08   1        0.08   0.04   
 ModuleIO          write_istate_info                  0.08   1        0.08   0.04   
------------------------------------------------------------------------------------


 START  Time  : Mon Jan  6 21:43:21 2025
 FINISH Time  : Mon Jan  6 21:46:34 2025
 TOTAL  Time  : 193
 SEE INFORMATION IN : OUT.ABACUS/

[dzzz2001]

The warning Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh is triggered by using too many MPI processes. You can reduce the number of MPI processes to a smaller number, such as 10, and this warning should disappear. However, this warning is not the cause of the program crash, as I also encountered this warning during my tests, but the program ran successfully. I recommend that you try running the example again with a smaller number of MPI processes.

[JHWang1001]

The warning Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh is triggered by using too many MPI processes. You can reduce the number of MPI processes to a smaller number, such as 10, and this warning should disappear. However, this warning is not the cause of the program crash, as I also encountered this warning during my tests, but the program ran successfully. I recommend that you try running the example again with a smaller number of MPI processes.

Thanks for your reply.

I will reduce the number of MPI processes and I'm going to test if it works. By the way, would a different compilation method solve this problem?

[dzzz2001]

This issue seems to be indeed related to the installed ELPA libraries. @JHWang1001 Could you please tell me about your compilation method so I can check if there are any problems?