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 <[email protected]> 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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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