Life Sciences Daily Summary
Life Sciences Daily Summary: What Happened on October 10, 2026
QupKake guide reports geometry failures with -O3 on Apple Silicon
The author found that lowering compiler optimization to -O2 or -O0 avoided failures in geometry optimization tests.
Today in brief
A QupKake setup guide reports that geometry optimizations failed with gfortran 16 and xtb 6.4.1 at -O3, but worked at -O2 and -O0.1
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QupKake predicts micro-pKa values using GFN2-xTB and graph neural networks. In the author's tests, gfortran 16 with xtb 6.4.1 at -O3 caused geometry optimizations to fail, while version checks and single-point energy calculations succeeded. The author did not determine the cause and suggested it could involve a gfortran 16 optimizer issue or undefined behavior in older xtb code.1