XAS_TDP| Fix bug leading to crashes when n_ranks >>> nex_atom#2908
Merged
abussy merged 1 commit intocp2k:masterfrom Aug 8, 2023
Merged
XAS_TDP| Fix bug leading to crashes when n_ranks >>> nex_atom#2908abussy merged 1 commit intocp2k:masterfrom
abussy merged 1 commit intocp2k:masterfrom
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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.