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, [email protected] wrote:
You don't often get email from [email protected]. 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.
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
