deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
http://abacus.ustc.edu.cn
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`vl_in_h 0` causes `segmentation fault: address not mapped` error for `basis_type lcao` calculation #3379

Open kirk0830 opened 8 months ago

kirk0830 commented 8 months ago

Describe the bug

For any examples (I choose examples/scf/lcao_Si2):

INPUT_PARAMETERS
#Parameters (General)
pseudo_dir      ../../../tests/PP_ORB
orbital_dir     ../../../tests/PP_ORB
#Parameters (Accuracy)
ecutwfc         50
scf_nmax        100
scf_thr                 1e-6
basis_type      lcao

vl_in_h 0 # add this line

this will result in:


                              ABACUS v3.4.4

               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: 36af8d37c (Fri Dec 8 07:13:28 2023 +0000)

 Mon Dec 25 10:16:24 2023
 MAKE THE DIR         : OUT.ABACUS/
version = cpu
 RUNNING WITH DEVICE  : CPU / 13th Gen Intel(R) Core(TM) i7-13700KF
 UNIFORM GRID DIM        : 36 * 36 * 36
 UNIFORM GRID DIM(BIG)   : 9 * 9 * 9
 DONE(0.0172034  SEC) : SETUP UNITCELL
 DONE(0.0280508  SEC) : SYMMETRY
 DONE(0.0613153  SEC) : INIT K-POINTS
 ---------------------------------------------------------
 Self-consistent calculations for electrons
 ---------------------------------------------------------
 SPIN    KPOINTS         PROCESSORS  NBASE
 1       8               1           26
 ---------------------------------------------------------
 Use Systematically Improvable Atomic bases
 ---------------------------------------------------------
 ELEMENT ORBITALS        NBASE       NATOM       XC
 Si      2s2p1d-8au      13          2
 ---------------------------------------------------------
 Initial plane wave basis and FFT box
 ---------------------------------------------------------
 DONE(0.0661857  SEC) : INIT PLANEWAVE
 -------------------------------------------
 SELF-CONSISTENT :
 -------------------------------------------
 START CHARGE      : atomic
 DONE(0.162516   SEC) : INIT SCF
 ITER   ETOT(eV)       EDIFF(eV)      DRHO       TIME(s)
[legion:1174402] *** Process received signal ***
[legion:1174402] Signal: Segmentation fault (11)
[legion:1174402] Signal code: Address not mapped (1)
[legion:1174402] Failing at address: (nil)
Segmentation fault

@QuantumMisaka helped check version-dependence, it is found this bug emerges after release of ABACUS 3.3.3 image

Expected behavior

No response

To Reproduce

No response

Environment

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Additional Context

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Task list for Issue attackers (only for developers)

WHUweiqingzhou commented 7 months ago

Do you have any comment? @dyzheng