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

[Kondaiah Samudrala]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210815/3d74b6cf/attachment.html>