openmopac / mopac

Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
122 stars 32 forks source link

OpenMP library conflicts on Linux #73

Closed godotalgorithm closed 2 years ago

godotalgorithm commented 2 years ago

Describe the bug The provided Linux executable is missing what appears to be a redundant OpenMP shared library dependency. It is looking for both libomp.so.5 and libiomp5.so, whereas the previous version was only looking for libomp.so.5. Some instances of libiomp5.so are symbolic links to libomp.so.5, and some are actual shared libraries. It appears that there is inconsistent linking on Linux, and it may be causing the OpenMP API called by the THREADS keyword to control a distinct instance of OpenMP from what is directing the threading the MKL library. Thus, even if the missing dependency is resolved, the presence of two shared OpenMP libraries is likely a problem that needs to be fixed.

MOPAC executable

Operating system