Software Daily Summary
Software Daily Summary: What Happened on October 10, 2026
QupKake geometry runs fail with gfortran 16 at -O3
An Apple Silicon guide details the compiler issue, installation choices and batch-processing speed.
Today in brief
In tests for an Apple Silicon QupKake setup, geometry optimization failed with gfortran 16 and xtb 6.4.1 at -O3, while version checks and single-point energy calculations succeeded.1 The author reports correct results at -O2 and -O0, and suggests the failure could stem from a gfortran 16 optimizer issue or undefined behavior in older xtb code.1
Also worth knowing
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M
The guide recommends conda-forge, PyTorch 2.1 and a Fortran format-descriptor patch. It reports processing about 4,600 drug-like molecules in 4.5 hours on 22 cores.1