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@Albkat Albkat commented Nov 21, 2023

CMake build in debug mode results in several runtime errors (with both gfortran v11.4.0 and ifort v2021.5.0):

  1. Race condition in dftd4.f90
  2. Out of bound exception in oniom.f90
  3. Dimension mismatch in molecule.f90

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
@Albkat Albkat requested review from awvwgk and MtoLStoN November 21, 2023 14:31
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Albkat commented Nov 21, 2023

In addition, I tested the Meson build with in the debug mode. Unfortunately, the resulting binaries do not arise any exceptions during the runtime. It might be advisable to consider rewriting the meson.build script in the future.

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Albkat commented Nov 21, 2023

Big thanks to @MtoLStoN and @marvinfriede for their assistance during the debugging process.

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Good catch. Thanks for fixing.

@Albkat Albkat merged commit 9a76e94 into grimme-lab:main Nov 22, 2023
@Albkat Albkat deleted the small_fixes branch November 22, 2023 16:15
gorges97 pushed a commit to gorges97/xtb that referenced this pull request Mar 27, 2024
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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3 participants