NWChem 6.6: MA fatal error: MA sizeof: invalid datatype (macOS)

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Quote:Den59 Aug 24th 10:22 am
Quote:Edoapra Aug 24th 5:13 pm

Something goes wrong in the makefile structure since the Fortran compiler option that would fix your problem is missing (-fdefault-integer-8 option).

Could that be that somewhere in makefiles it is assumed that C/C++ and Fortran compilers can't be mixed from different families (Clang + Gfortran)? Although i would assume the same situation happens with NAG fortran compilers.

When I compile NWchem, the environment variables CC, CXX, F77, FC are all set and point to Clang and gfortran compilers (wrappers in Spack).


Quote:Edoapra Aug 24th 5:13 pm

make FC=gfortran

should not make a difference. I will try setting `_FC=/point/to/gfortran`...

That is not going to work either (e.g. using make _FC=/longhorriblepath/gfortran)
The root cause of the problem is the makefile gets lost when you give the full path to either FC or _FC
The patch below should address this issue
How to apply

curl http://www.nwchem-sw.org/images/Notdir_fc.patch.gz > Notdir_fc.patch.gz
gzip -d Notdir_fc.patch.gz
patch -p0 < Notdir_fc.patch
How to test

cd $NWCHEM_TOP/src/inp
touch inp.F
If this triggers the correct -fdefault-integer-8 behavior, then you will need to recompile all the NWChem bits using the command


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