Linker Errors Compiling OpenMX (Full and Overlap-Only) on Jetstream & macOS

[ebarati]

Dear developers,

I'm trying to build the OpenMX on both my Jetstream2 instance (CentOS-like) and a Mac (Apple Silicon). I ran into some issues during compilation on Jetstream2:

The compilation starts fine, but linking fails with undefined references like Runtest, DFT, Allocate_Arrays, etc.

I confirmed that libhdf5.a exists and updated HDF5DIR accordingly. -lhdf5 is found, but the build still fails at the linking stage due to missing symbols.

My makefile includes only a subset of .c files, so it's likely some dependencies were excluded.

I used mpiicc and mpicc as specified in the original setup. The compiler is Intel oneAPI 2023.0.

On macOS (Apple M3), I use gcc-15/gfortran-15 via Homebrew and see similar issues.

I’d appreciate any guidance on which .c/.o files are strictly needed to build just the overlap matrix calculation part.

Thank you in advance.
Ehsan