Fortran failure on theta
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There is a problem configuring fortran on theta. You need to set the --cross-compiler flag to get anything to build, but this disables the ability to check fortran datatype sizes. The real and double precision sizes default to 4 and 8 bytes, respectively, but integers default to 4 bytes. If you are trying to build with --enable-i8, this causes problems.
I set cross_compiling=yes on theta using the default modules (PrgEnv-intel) and it correctly identifies -integer-size 64 as the flag to promote INTEGER to 8 bytes.
The ftn wrapper on theta was producing extra output when using gcc.
ftn -o deleteme deleteme.f
/usr/bin/sha1sum: a.out: No such file or directory
This extra output was causing configure to report an error for a few
tests that had set AC_LANG_WERROR.
Work-around was to touch a.out prior to the AC_LINK_IFELSE.
Fixed in bb8bed2.
You can compiler for AVX2 to avoid cross-compiling:
module swap craype-mic-knl craype-haswell
I doubt that AVX-512 helps that much for the GA code itself unless one deliberately disables MKL support.
NWChem use USE_KNL=1 to enable the KNL compiler flags without affecting GA configure.