mlp needs to link against libiomp5.so with mkl
[originally filed against the wrong repo...] mlp successfully builds on our system using intel compiler and mkl for blas, but test 04.calc-grade fails:
../../../bin/mlp: symbol lookup error: /cvmfs/soft.ccr.buffalo.edu/versions/2023.01/easybuild/software/Core/imkl/2022.0.1/mkl/2022.0.1/lib/intel64/libmkl_intel_thread.so.2: undefined symbol: omp_get_num_procs make[1]: *** [Makefile:24: /projects/academic/kofke/software/LAMMPS2/mlip-2/test/examples/04.calc-grade/test.sh] Error 127
The omp_get_num_procs is from the libiomp5.so library. Linking mlp against libiomp5.so resolves the issue and all tests pass. I added it here:
echo "LDFLAGS += -L{MKLROOT}/lib/
{mkllib} -lmkl_rt -liomp5 ${linklib}" >> ${MKFILE}