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Fix CUDA error related to 097_PW_PBE0_AFM and 097_PW_PBE0_FM in 01_PW - #7926

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mohanchen merged 2 commits into
deepmodeling:developfrom
chengleizheng:fix-097-related-bug
Sep 8, 2026
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Fix CUDA error related to 097_PW_PBE0_AFM and 097_PW_PBE0_FM in 01_PW#7926
mohanchen merged 2 commits into
deepmodeling:developfrom
chengleizheng:fix-097-related-bug

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fix #7925

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After modification:

  • 097_PW_PBE0_AFM:
(base) chenglei@LAPTOP-G5PS9KT3:~/abacus-develop/tests/01_PW$ bash ../integrate/Autotest.sh -n 1 -a /home/chenglei/abacus-develop/build/abacus_basic_gpu -f <(echo "097_PW_PBE0_AFM/")
-----AUTO TESTS OF ABACUS ------
ABACUS path: /home/chenglei/abacus-develop/build/abacus_basic_gpu
Number of processes: 1
Number of threads: 32
Test accuracy totenergy: 0.0000001 eV
Test accuracy force: 0.0001
Test accuracy stress: 0.001
Test accuracy descriptor mean: 0.00001
Check accuaracy: 8
Test cases file: /dev/fd/63
Test cases regex: ^[^#].*_.*$
Generate reference:
--------------------------------

[ RUN      ] 097_PW_PBE0_AFM/
[----------] Fe Anti-ferromagnetic with nspin=2 hybrid functional (PBE0), PW basis, init magnet: up + down
[      OK  ]  etotref
[      OK  ]  etotperatomref
[----------] Time elapsed: 9.750 seconds

[ PASSED   ]  2 test cases passed.
  • 097_PW_PBE0_FM:
(base) chenglei@LAPTOP-G5PS9KT3:~/abacus-develop/tests/01_PW$ bash ../integrate/Autotest.sh -n 1 -a /home/chenglei/abacus-develop/build/abacus_basic_gpu -f <(echo "097_PW_PBE0_FM/")
-----AUTO TESTS OF ABACUS ------
ABACUS path: /home/chenglei/abacus-develop/build/abacus_basic_gpu
Number of processes: 1
Number of threads: 32
Test accuracy totenergy: 0.0000001 eV
Test accuracy force: 0.0001
Test accuracy stress: 0.001
Test accuracy descriptor mean: 0.00001
Check accuaracy: 8
Test cases file: /dev/fd/63
Test cases regex: ^[^#].*_.*$
Generate reference:
--------------------------------

[ RUN      ] 097_PW_PBE0_FM/
[----------] Fe Ferromagnetic with nspin=2 hybrid functional (PBE0), PW basis, init magnet: up + up
[      OK  ]  etotref
[      OK  ]  etotperatomref
[----------] Time elapsed: 15.090 seconds

[ PASSED   ]  2 test cases passed.

Comment thread source/source_pw/module_pwdft/op_pw_exx_pot.cpp
@mohanchen mohanchen added Bugs Bugs that only solvable with sufficient knowledge of DFT GPU & DCU & HPC GPU and DCU and HPC related any issues Refactor Refactor ABACUS codes labels Sep 8, 2026
@mohanchen
mohanchen merged commit 1497232 into deepmodeling:develop Sep 8, 2026
17 checks passed
@chengleizheng
chengleizheng deleted the fix-097-related-bug branch September 8, 2026 01:37
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Bugs Bugs that only solvable with sufficient knowledge of DFT GPU & DCU & HPC GPU and DCU and HPC related any issues Refactor Refactor ABACUS codes

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097_PW_PBE0_AFM and 097_PW_PBE0_FM in 01_PW crashes on GPU with cudaMemcpy invalid argument in get_exx_potential (op_pw_exx_pot.cpp)

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