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Possible memory access error in XC routines #221

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davidbowler opened this issue Jul 20, 2023 · 0 comments
Open

Possible memory access error in XC routines #221

davidbowler opened this issue Jul 20, 2023 · 0 comments
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area: main-source Relating to the src/ directory (main Conquest source code) improves: stability Fix or enhance issues with stability or robustness needs: diagnosis Diagnosis required for bug or issue priority: minor time: days type: bug

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When running with non-self-consistent GGA, using the Intel compiler (2020 U4 with OpenMPI 4.1.3, FFTW 3.3.10, MKL 2020 U4) the attached example fails with a SEGFAULT in the force routine (specifically when get_dxc_potential is called in get_nonSC_correction_force but this does not happen with GCC (12.2.0 with OpenMPI 4.1.5 both installed through Homebrew on a Mac).

I'm not completely sure, but it might well be due to the excess use of assumed-size arrays in the XC modules. It would be sensible to tidy these up.

phenol_crash.zip
@davidbowler davidbowler added area: main-source Relating to the src/ directory (main Conquest source code) improves: stability Fix or enhance issues with stability or robustness needs: diagnosis Diagnosis required for bug or issue priority: minor time: days type: bug labels Jul 20, 2023
@davidbowler davidbowler self-assigned this Jul 20, 2023
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area: main-source Relating to the src/ directory (main Conquest source code) improves: stability Fix or enhance issues with stability or robustness needs: diagnosis Diagnosis required for bug or issue priority: minor time: days type: bug
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