I tried to compile Quantum ESPRESSO using the Intel compilers and the MKL libraries. But it went sideways with an error as follows,
What I did was as follows,
- Started with a fresh Ubuntu distro in windows 10 wsl
- Download and install the Intel oneAPI Base and HCP toolkits
- source the setvars.sh script by Intel to set the environment variables
- Extract the Quantum ESPRESSO source code
- Custom configure QE by executing the configure file (./configure MPIF90=mpiifort CC=mpiicc F90=ifort F77=mpiifort -enable-parallel)
- Edit the make.inc by setting the "BLAS_LIBS=", "LAPACK_LIBS=", "SCALAPACK_LIBS=", and "FFT_LIBS=" to "-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl" as given by Intel link line advisor.
- Edit the make.inc by setting the "MPI_LIBS=" to "-L/opt/intel/oneapi/mpi/2021.7.1/lib -lmpi"
- Compiling QE by make pw
I can't figure out the problem here and would appreciate the view from an expert on the matter.
Thank you, Best Regards.
Chamara