Bug: memory leak detected in integrated test case 120_PW_KP_MD_MSST

[kirk0830]

Describe the bug

Test case 120_PW_KP_MD_MSST

On process id asan.48040

=================================================================
==48040==ERROR: AddressSanitizer: heap-buffer-overflow on address 0x604000114740 at pc 0x5639ee3e1555 bp 0x7ffff8279440 sp 0x7ffff8279430
READ of size 8 at 0x604000114740 thread T0
    #0 0x5639ee3e1554 in std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >::size() const /usr/include/c++/11/bits/basic_string.h:921
    #1 0x5639ee3e1554 in std::basic_ostream<char, std::char_traits<char> >& std::operator<< <char, std::char_traits<char>, std::allocator<char> >(std::basic_ostream<char, std::char_traits<char> >&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > const&) /usr/include/c++/11/bits/basic_string.h:6536
    #2 0x5639ee3e1554 in MD_func::dump_info(int const&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > const&, UnitCell const&, Parameter const&, ModuleBase::matrix const&, ModuleBase::Vector3<double> const*, ModuleBase::Vector3<double> const*) /__w/abacus-develop/abacus-develop/source/module_md/md_func.cpp:385
    #3 0x5639ee3ffc9a in Run_MD::md_line(UnitCell&, ModuleESolver::ESolver*, Parameter const&) /__w/abacus-develop/abacus-develop/source/module_md/run_md.cpp:89
    #4 0x5639ee9b94a7 in Driver::driver_run() /__w/abacus-develop/abacus-develop/source/driver_run.cpp:63
    #5 0x5639ee9b2bbe in Driver::atomic_world() /__w/abacus-develop/abacus-develop/source/driver.cpp:186
    #6 0x5639ee9b7f36 in Driver::init() /__w/abacus-develop/abacus-develop/source/driver.cpp:40
    #7 0x5639edfc831a in main /__w/abacus-develop/abacus-develop/source/main.cpp:42
    #8 0x7f7392186d8f  (/lib/x86_64-linux-gnu/libc.so.6+0x29d8f)
    #9 0x7f7392186e3f in __libc_start_main (/lib/x86_64-linux-gnu/libc.so.6+0x29e3f)
    #10 0x5639edfff5a4 in _start (/usr/local/bin/abacus+0x29c5a4)

0x604000114740 is located 8 bytes to the right of 40-byte region [0x604000114710,0x604000114738)
allocated by thread T0 here:
    #0 0x7f73ad1d2357 in operator new[](unsigned long) ../../../../src/libsanitizer/asan/asan_new_delete.cpp:102
    #1 0x5639ee291533 in UnitCell::UnitCell() /__w/abacus-develop/abacus-develop/source/module_cell/unitcell.cpp:64
    #2 0x5639edfef405 in __static_initialization_and_destruction_0 /__w/abacus-develop/abacus-develop/source/module_hamilt_pw/hamilt_pwdft/global.cpp:11
    #3 0x5639edfef405 in _GLOBAL__sub_I__ZN7GlobalC6ppcellE /__w/abacus-develop/abacus-develop/source/module_hamilt_pw/hamilt_pwdft/global.cpp:15
    #4 0x7f7392186eba in __libc_start_main (/lib/x86_64-linux-gnu/libc.so.6+0x29eba)

SUMMARY: AddressSanitizer: heap-buffer-overflow /usr/include/c++/11/bits/basic_string.h:921 in std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >::size() const
Shadow bytes around the buggy address:
  0x0c088001a890: fa fa 00 00 00 00 00 04 fa fa 00 00 00 00 00 04
  0x0c088001a8a0: fa fa 00 00 00 00 00 04 fa fa 00 00 00 00 00 04
  0x0c088001a8b0: fa fa 00 00 00 00 00 00 fa fa 00 00 00 00 00 00
  0x0c088001a8c0: fa fa 00 00 00 00 00 00 fa fa 00 00 00 00 00 00
  0x0c088001a8d0: fa fa 00 00 00 00 00 00 fa fa 00 00 00 00 00 00
=>0x0c088001a8e0: fa fa 00 00 00 00 00 fa[fa]fa 00 00 00 00 00 fa
  0x0c088001a8f0: fa fa 00 00 00 00 00 fa fa fa 00 00 00 00 00 fa
  0x0c088001a900: fa fa 00 00 00 00 00 fa fa fa 00 00 00 00 00 00
  0x0c088001a910: fa fa 00 00 00 00 00 fa fa fa 00 00 00 00 00 00
  0x0c088001a920: fa fa fa fa fa fa fa fa fa fa 00 00 00 00 06 fa
  0x0c088001a930: fa fa fa fa fa fa fa fa fa fa 00 00 00 00 00 02
Shadow byte legend (one shadow byte represents 8 application bytes):
  Addressable:           00
  Partially addressable: 01 02 03 04 05 06 07 
  Heap left redzone:       fa
  Freed heap region:       fd
  Stack left redzone:      f1
  Stack mid redzone:       f2
  Stack right redzone:     f3
  Stack after return:      f5
  Stack use after scope:   f8
  Global redzone:          f9
  Global init order:       f6
  Poisoned by user:        f7
  Container overflow:      fc
  Array cookie:            ac
  Intra object redzone:    bb
  ASan internal:           fe
  Left alloca redzone:     ca
  Right alloca redzone:    cb
  Shadow gap:              cc
==48040==ABORTING

Expected behavior

No response

To Reproduce

No response

Environment

No response

Additional Context

No response

Task list for Issue attackers (only for developers)

• Verify the issue is not a duplicate.
• Describe the bug.
• Steps to reproduce.
• Expected behavior.
• Error message.
• Environment details.
• Additional context.
• Assign a priority level (low, medium, high, urgent).
• Assign the issue to a team member.
• Label the issue with relevant tags.
• Identify possible related issues.
• Create a unit test or automated test to reproduce the bug (if applicable).
• Fix the bug.
• Test the fix.
• Update documentation (if necessary).
• Close the issue and inform the reporter (if applicable).