[Wien] problem in compiling mstar with gfortran

[Rubel, Oleg]

Dear Halim,

it seems that something is wrong with 'lmkl_gf_lp64'. I did a test and compiled with GNU FORTRAN first with correct settings:

(base) [rubel at gra-login1 mstar]$ make veryclean
rm -f *.o *.mod *.MOD
rm -f *~
(base) [rubel at gra-login1 mstar]$ make
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c read_mommat_pij_vasp.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c mstar.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c eigvs.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c read_numlines_vasp.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c read_mommat_pij.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c kdelta.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c read_numlines.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c eigvz.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c read_mommat_nb.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c dgenen.f90
gfortran -L/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/lib/intel64 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lpthread -fopenmp -ldl -g -fbacktrace -ffpe-summary=none  -o mstar read_mommat_pij_vasp.o mstar.o eigvs.o read_numlines_vasp.o read_mommat_pij.o kdelta.o read_numlines.o eigvz.o read_mommat_nb.o dgenen.o
(base) [rubel at gra-login1 mstar]$ gfortran --version
GNU Fortran (GCC) 9.3.0

Then I changed 'lmkl_gf_lp64' so something unrecognizable 'lmkl_ggf_lp64'. Here is the result:

(base) [rubel at gra-login1 mstar]$ make
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c read_mommat_pij_vasp.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c mstar.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c eigvs.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c read_numlines_vasp.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c read_mommat_pij.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c kdelta.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c read_numlines.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c eigvz.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c read_mommat_nb.f90
gfortran -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include -fopenmp -g -fbacktrace -ffpe-summary=none  -c dgenen.f90
gfortran -L/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/lib/intel64 -lmkl_ggf_lp64 -lmkl_sequential -lmkl_core -lpthread -fopenmp -ldl -g -fbacktrace -ffpe-summary=none  -o mstar read_mommat_pij_vasp.o mstar.o eigvs.o read_numlines_vasp.o read_mommat_pij.o kdelta.o read_numlines.o eigvz.o read_mommat_nb.o dgenen.o
/cvmfs/soft.computecanada.ca/gentoo/2020/usr/x86_64-pc-linux-gnu/binutils-bin/2.33.1/ld.gold: error: cannot find -lmkl_ggf_lp64
eigvs.f90:44: error: undefined reference to 'ssyevd_'
eigvs.f90:61: error: undefined reference to 'ssyevd_'
eigvz.f90:49: error: undefined reference to 'cheevd_'
eigvz.f90:67: error: undefined reference to 'cheevd_'
collect2: error: ld returned 1 exit status

I suspect that you have something else instead of 'lmkl_gf_lp64'. To find out more try to explore the mkl library folder:

(base) [rubel at gra-login1 mstar]$ cd /cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/lib/intel64
(base) [rubel at gra-login1 intel64]$ ls
libmkl_avx2.so                  libmkl_blacs_openmpi_lp64.a   libmkl_cdft_core.so  libmkl_gnu_thread.so     libmkl_mc3.so              libmkl_sequential.a       libmkl_vml_cmpt.so
libmkl_avx512_mic.so            libmkl_blacs_openmpi_lp64.so  libmkl_core.a        libmkl_intel_ilp64.a     libmkl_mc.so               libmkl_sequential.so      libmkl_vml_def.so
libmkl_avx512.so                libmkl_blacs_sgimpt_ilp64.a   libmkl_core.so       libmkl_intel_ilp64.so    libmkl_pgi_thread.a        libmkl.so                 libmkl_vml_mc2.so
libmkl_avx.so                   libmkl_blacs_sgimpt_ilp64.so  libmkl_def.so        libmkl_intel_lp64.a      libmkl_pgi_thread.so       libmkl_solver.a           libmkl_vml_mc3.so
libmkl_blacs_intelmpi_ilp64.a   libmkl_blacs_sgimpt_lp64.a    libmkl_em64t.a       libmkl_intel_lp64.so     libmkl_rt.so               libmkl_tbb_thread.a       libmkl_vml_mc.so
libmkl_blacs_intelmpi_ilp64.so  libmkl_blacs_sgimpt_lp64.so   libmkl_gf_ilp64.a    libmkl_intel_thread.a    libmkl_scalapack.a         libmkl_tbb_thread.so      locale
libmkl_blacs_intelmpi_lp64.a    libmkl_blas95_ilp64.a         libmkl_gf_ilp64.so   libmkl_intel_thread.so   libmkl_scalapack_ilp64.a   libmkl_vml_avx2.so
libmkl_blacs_intelmpi_lp64.so   libmkl_blas95_lp64.a          libmkl_gf_lp64.a     libmkl_lapack95_ilp64.a  libmkl_scalapack_ilp64.so  libmkl_vml_avx512_mic.so
libmkl_blacs_openmpi_ilp64.a    libmkl_cdft.a                 libmkl_gf_lp64.so    libmkl_lapack95_lp64.a   libmkl_scalapack_lp64.a    libmkl_vml_avx512.so
libmkl_blacs_openmpi_ilp64.so   libmkl_cdft_core.a            libmkl_gnu_thread.a  libmkl_lapack.a          libmkl_scalapack_lp64.so   libmkl_vml_avx.so

As you can see, our installation has various compiler flavours labeled as ' libmkl_intel_*', ' libmkl_gf_*', ... Perhaps your installation is different?

I hope it will help
Oleg