[QE-users] ERROR: Compiling under Intel oneAPI

[Paolo Giannozzi]

It's explained here: https://gitlab.com/QEF/q-e/-/wikis/home
but since nobody seems to read that page, let me issue a
     NOTICE TO EVERYBODY:
     IN ORDER TO COMPILE QE v.7.1, THE "m4" UTILITY IS NEEDED

Paolo

On 20/11/2022 12:04, chamaran at uom.lk wrote:
> 	
> You don't often get email from chamaran at uom.lk. Learn why this is 
> important <https://aka.ms/LearnAboutSenderIdentification>
> 	
> 
> 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,
> 
>  1. Started with a fresh Ubuntu distro in windows 10 wsl.
>  2. Download and install the Intel oneAPI Base and HCP toolkits.
>  3. source the setvars.sh script by Intel to set the environment variables.
>  4. Extract the Quantum ESPRESSO 7.1 source code.
>  5. Custom configure QE by executing the configure file (./configure
>     MPIF90=mpiifort CC=mpiicc F90=ifort F77=mpiifort -enable-parallel).
>  6. 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.
>  7. Edit the make.inc by setting the "MPI_LIBS=" to
>     "-L/opt/intel/oneapi/mpi/2021.7.1/lib -lmpi".
>  8. 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216