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

[Mohammad Moaddeli]

Dear Samudrala,

If all paths have been set correctly from intel parallel studio, you do not
need to use the external fftw library and you will find the -D__DFTI in the
make.inc file. This term means that the fftw from intel parallel studio is
set. There might be conflicts between different sources of libraries.

https://www.quantum-espresso.org/Doc/user_guide/node11.html#SECTION00034020000000000000

Try this:  FC=mpiifort CC=mpiicc (you should use mpicc instead of mpiicc in
some debian based OSs) F90=ifort F77=mpiifort ... and get some benchmarks.

Best,

Mohammad

ShirazU

On Sun, Aug 15, 2021 at 5:00 AM 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
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210815/3bdf514d/attachment.html>