[QE-users] ERROR: Compiling under Intel oneAPI
chamaran at uom.lk
chamaran at uom.lk
Sat Nov 19 20:43:57 CET 2022
Hello everyone,
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. I have attached the config.log as a separate files.
Thank you, Best regards.
Chamara Somarathna,
Research scholar,
University of Moratuwa,
Sri Lanka.
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