[QE-users] ERROR: Compiling under Intel oneAPI

[chamaran at uom.lk]

Thanks for your reply Jibiao,
The FoX folder is created on the QE home folder after a smooth compilation, but in my case compilation stops in the middle of nowhere. As Paolo pointed out, it require m4 to compile the FoX. That was my issue. 

Thanks again for your reply.
Best Regards,

Chamara

November 20, 2022 4:46 PM, "Jibiao Li" <jibiaoli at foxmail.com (mailto:jibiaoli at foxmail.com?to=%22Jibiao%20Li%22%20<jibiaoli at foxmail.com>)> wrote:
 Hi，Chamara  
Please make sure that the fox folder is there. I got the same error if the fox folder is missing . 
Best 
------------------------------------
	Jibiao Li 

	Department of Materials Science and Engineering 

	Yangtze Normal University 

	Juxian Avenue 16, Fuling, Chongqing, China 408100 

	Scopus Research ID: 54944118000 (https://www.scopus.com/authid/detail.uri?authorId=54944118000) 

	Web of Science Research ID: F-1905-2016 (https://publons.com/researcher/2283103/jibiao-li/)   
 ------------------ Original ------------------  
 From: "Quantum ESPRESSO users Forum" <chamaran at uom.lk (mailto:chamaran at uom.lk)>; 
 Date: Sun, Nov 20, 2022 07:04 PM 
 To: "users"<users at lists.quantum-espresso.org (mailto:users at lists.quantum-espresso.org)>;  
 Subject: [QE-users] ERROR: Compiling under Intel oneAPI  
 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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221121/9dbfb31c/attachment.html>