the -mkl=parallel option is only valid for the Intel compilers suite.
You can of course link against MKL also when using the GCC compilers suite.
The link line will be generated accordingly by the CMake macros that handle BLAS/LAPACK discovery.
umm, my setup command was:
setup --cc gcc --cxx g++ --fc ifort --max-am-eri 8 --mkl parallel --chemps2 off --pcmsolver off
I tried not giving the mkl an argument but the script forces a choice. So perhaps I need to massage the automatically generated Makefile before linking? If so, do I have to mess with CMake stuff or just the Makefile?
Ok, since I already had the environment variable MATH_ROOT set to the location of the mkl libraries from another program’s build requirements (Dirac?), the PSI4 installing found my mkl. Starting the long compile again now…