[QE-users] ERROR: Compiling under Intel oneAPI

[chamaran at uom.lk]

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,

home/chamara/qe-7.1//UtilXlib -I/home/chamara/qe-7.1//MBD -I/home/chamara/qe-7.1//KS_Solvers -I/home/chamara/qe-7.1//FoX/finclude -c fox_init_module.f90
fox_init_module.f90(6): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [M_COMMON_IO]
USE m_common_io, ONLY: setup_io, io_err, io_eor, io_eof
----^
fox_init_module.f90(6): error #6580: Name in only-list does not exist or is not accessible. [SETUP_IO]
USE m_common_io, ONLY: setup_io, io_err, io_eor, io_eof
-----------------------^
fox_init_module.f90(6): error #6580: Name in only-list does not exist or is not accessible. [IO_ERR]
USE m_common_io, ONLY: setup_io, io_err, io_eor, io_eof
---------------------------------^
fox_init_module.f90(6): error #6580: Name in only-list does not exist or is not accessible. [IO_EOR]
USE m_common_io, ONLY: setup_io, io_err, io_eor, io_eof
-----------------------------------------^
fox_init_module.f90(6): error #6580: Name in only-list does not exist or is not accessible. [IO_EOF]
USE m_common_io, ONLY: setup_io, io_err, io_eor, io_eof
-------------------------------------------------^
fox_init_module.f90(17): error #6406: Conflicting attributes or multiple declaration of name. [SETUP_IO]
 call setup_io()
--------------^
fox_init_module.f90(18): error #6406: Conflicting attributes or multiple declaration of name. [IO_ERR]
 errcodes(1) = io_err
-----------------------^
fox_init_module.f90(19): error #6406: Conflicting attributes or multiple declaration of name. [IO_EOR]
 errcodes(2) = io_eor
-----------------------^
fox_init_module.f90(20): error #6406: Conflicting attributes or multiple declaration of name. [IO_EOF]
 errcodes(3) = io_eof
-----------------------^
fox_init_module.f90(24): error #6406: Conflicting attributes or multiple declaration of name. [SETUP_IO]
 CALL setup_io(ERR_CODE = errcodes(1), EOR_CODE = errcodes(2), EOF_CODE = errcodes(3))
-----------^
compilation aborted for fox_init_module.f90 (code 1)
make[1]: *** [../make.inc:16: fox_init_module.o] Error 1
make[1]: Leaving directory '/home/chamara/qe-7.1/Modules'
make: *** [Makefile:194: mods] Error 1
	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 7.1 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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