Internal memory error when using the SOC calculation in the FeC system. #4224
Description
Describe the bug
The INPUT file was written as:
INPUT_PARAMETERS
suffix ABACUS
calculation scf
ecutwfc 100
scf_thr 1.0e-6
scf_nmax 200
out_chg 0
smearing_method gauss
smearing_sigma 0.01
mixing_type broyden
mixing_ndim 10
mixing_beta 0.4
mixing_beta_mag 0.8
mixing_gg0_mag 0
ks_solver genelpa
basis_type lcao
symmetry 0
noncolin 1
lspinorb 1
nspin 4
out_mul true
kspacing 0.13
#deltaspin
sc_mag_switch 1
decay_grad_switch 1
sc_thr 1e-7
nsc 100
nsc_min 2
sc_file sc.json
alpha_trial 0.01
sccut 3
I used the c32m64 machine. And the errors are list below:
New Line
op_in: {'examples': [PosixPath('/home/input_lbg-471-12736770/tmp/inputs/artifacts/examples/fcc_1')], 'command': 'OMP_NUM_THREADS=1 mpirun -np 16 abacus | tee out.log', 'sub_save_path': '', 'extra_files': None, 'outputfiles': [], 'metrics': [], 'super_metrics': {}, 'upload_tracking': {}}
root_path: /home/input_lbg-471-12736770/tmp/inputs/artifacts/examples
work path: /home/input_lbg-471-12736770/fcc_1
sub_save_path:
STDERR: WARNING: Total thread number on this node mismatches with hardware availability. This may cause poor performance.
STDERR: Info: Local MPI proc number: 16,OpenMP thread number: 1,Total thread number: 16,Local thread limit: 32
ABACUS v3.6.2
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: 3ad898f2e (Mon May 13 13:26:33 2024 +0800)
Thu May 23 16:28:02 2024
MAKE THE DIR : OUT.ABACUS/
RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8260 CPU @ 2.40GHz
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2
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 : 75 * 75 * 75
UNIFORM GRID DIM(BIG) : 15 * 15 * 15
DONE(0.333386 SEC) : SETUP UNITCELL
DONE(0.365901 SEC) : INIT K-POINTS
---------------------------------------------------------
Self-consistent calculations for electrons
---------------------------------------------------------
SPIN KPOINTS PROCESSORS NBASE
4 63 16 916
---------------------------------------------------------
Use Systematically Improvable Atomic bases
---------------------------------------------------------
ELEMENT ORBITALS NBASE NATOM XC
Fe 4s2p2d1f-7au 27 16
C 2s2p1d-7au 13 2
---------------------------------------------------------
Initial plane wave basis and FFT box
---------------------------------------------------------
DONE(0.385659 SEC) : INIT PLANEWAVE
-------------------------------------------
SELF-CONSISTENT :
-------------------------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 43 RUNNING AT dp-lbg-471-12736770
= KILLED BY SIGNAL: 11 (Segmentation fault)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 44 RUNNING AT dp-lbg-471-12736770
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 45 RUNNING AT dp-lbg-471-12736770
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
STDERR:
outpath: [PosixPath('fcc_1')]