[QE-users] Compiling QE6.8 with Intel MPI and MKL

[Lorenzo Paulatto]

 I think you need to set -D__FFTW3 in order to use the fftw3 backed, but...

You use a very complicated configuration, does it work if you just set up
the Intel environment currently and run configure without all those
options?

-- 
Lorenzo Paulatto

On Sun, Aug 15, 2021, 02:30 Kondaiah Samudrala <konda.physics at gmail.com>
wrote:

> Dear all,
>
> I am a regular user of Quantum Espresso.  Recently (from QE6.6version and
> later), I am facing the below Installation error
> --------------------------------------------------------------
> mpiifort -O2 -assume byterecl -g -traceback -nomodule -fpp -D__MPI
> -D__SCALAPACK  -I/home1/konda/Softwares/q-e-qe-6.8//external/devxlib/src
> -I/home1/konda/Softwares/q-e-qe-6.8//include
> -I/home1/konda/Softwares/q-e-qe-6.8//FoX/finclude   -c fft_scalar.FFTW3.f90
> mpiifort -O2 -assume byterecl -g -traceback -nomodule -fpp -D__MPI
> -D__SCALAPACK  -I/home1/konda/Softwares/q-e-qe-6.8//external/devxlib/src
> -I/home1/konda/Softwares/q-e-qe-6.8//include
> -I/home1/konda/Softwares/q-e-qe-6.8//FoX/finclude   -c fft_scalar.SX6.f90
> mpiifort -O2 -assume byterecl -g -traceback -nomodule -fpp -D__MPI
> -D__SCALAPACK  -I/home1/konda/Softwares/q-e-qe-6.8//external/devxlib/src
> -I/home1/konda/Softwares/q-e-qe-6.8//include
> -I/home1/konda/Softwares/q-e-qe-6.8//FoX/finclude   -c fft_scalar.cuFFT.f90
> mpiifort -O2 -assume byterecl -g -traceback -nomodule -fpp -D__MPI
> -D__SCALAPACK  -I/home1/konda/Softwares/q-e-qe-6.8//external/devxlib/src
> -I/home1/konda/Softwares/q-e-qe-6.8//include
> -I/home1/konda/Softwares/q-e-qe-6.8//FoX/finclude   -c fft_scalar.f90
> fft_scalar.f90(37): #error:  No fft_scalar backend selected!
>
> make[1]: *** [fft_scalar.o] Error 1
> --------------------------------------------------------------
> I have tried with both internal and intel FFTW3 versions.
>
>  I am using Intel 2020 MPI and MKL compilers
>
> My configure script:
> ./configure MPIF90=mpiifort CC=icc FC=ifort F77=ifort F90=ifort
> BLAS_LIBS="${MKLROOT}/lib/intel64/libmkl_blas95_ilp64.a
> ${MKLROOT}/lib/intel64/libmkl_lapack95_ilp64.a -L${MKLROOT}/lib/intel64
> -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl"
> LAPACK_LIBS="${MKLROOT}/lib/intel64/libmkl_blas95_ilp64.a
> ${MKLROOT}/lib/intel64/libmkl_lapack95_ilp64.a -L${MKLROOT}/lib/intel64
> -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl"
> SCALAPACK_LIBS="${MKLROOT}/lib/intel64/libmkl_blas95_ilp64.a
> ${MKLROOT}/lib/intel64/libmkl_lapack95_ilp64.a -L${MKLROOT}/lib/intel64
> -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core
> -lmkl_blacs_intelmpi_ilp64 -liomp5 -lpthread -lm -ldl"
> FFT_LIBS="-L/home1/konda/Softwares/fftw-3.3.9/Build/lib -lfftw3"
> --enable-qopenmp --with-scalapack=intel
>
> Kindly suggest to me any missing parts in my installation process.
>
> PS : If I am using internal Lapack, BLAS and FFTW compilers, then the
> installation is successful but efficiency (especially time-consuming) is
> less than Intel-based compilation
>
> With Regards
> S. Appalakondaiah
>
>
> Dr. Samudrala Appalakondaiah
> Postdoctoral Researcher
> Department of Physics,
> University of Seoul, Seoul 02504
> South Korea
> Phone no : +821028514541
> Google Scholar ID:
> https://scholar.google.co.in/citations?user=d8_gVLwAAAAJ&hl=en
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