Portability¶
clFFT is no longer accepted on macOS¶
The Apple OpenCL compiler fails to produce a functional clFFT build, so
configuring an OpenCL build with -DGMX_GPU_FFT_LIBRARY=clFFT on macOS
is now rejected by CMake, rather than leaving PME on the GPU unavailable
at run time. VkFFT, which is the default on macOS, should be used instead.
Libtorch versions that require C++20 work with the default C++17 build¶
The Libtorch headers from PyTorch 2.14 onwards require C++20, which used to
stop the build unless all of GROMACS was configured with
-DCMAKE_CXX_STANDARD=20. Now only the sources that include them (the
NNPot interface and Colvars) are compiled with C++20; the rest of GROMACS
keeps the configured standard.