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XAS_TDP| Fix bug leading to crashes when n_ranks >>> nex_atom #2908

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merged 1 commit into from
Aug 8, 2023

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@abussy abussy commented Aug 8, 2023

When doing XAS_TDP calculations, atomic grids are distributed over the MPI ranks. When the number of ranks is much larger than the number of excited atoms, the grids are over distributed and the code crashes. This PR introduces an upper limit to how many ranks work on a single atomic grid and fixes the issue.

@abussy abussy merged commit 3c614b3 into cp2k:master Aug 8, 2023
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