<div dir="ltr"><div>Dear 
<span style="background-color:rgb(255,255,255)"><font color="#000000">Samudrala</font></span>,</div><div><br></div><div>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.</div><div><br></div><div><a href="https://www.quantum-espresso.org/Doc/user_guide/node11.html#SECTION00034020000000000000">https://www.quantum-espresso.org/Doc/user_guide/node11.html#SECTION00034020000000000000</a></div><div><br></div><div>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.</div><div><br></div><div>Best,</div><div><br></div><div>Mohammad</div><div><br></div><div>ShirazU<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Aug 15, 2021 at 5:00 AM Kondaiah Samudrala <<a href="mailto:konda.physics@gmail.com">konda.physics@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div class="gmail_quote"><div dir="ltr"><span style="background-color:rgb(255,255,255)"><font color="#000000">Dear all,</font></span><div><span style="background-color:rgb(255,255,255)"><font color="#000000"><br></font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000">I am a regular user of Quantum Espresso.  Recently (from QE6.6version and later), I am facing the below Installation error</font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000">--------------------------------------------------------------</font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000">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<br>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<br>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<br>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<br>fft_scalar.f90(37): #error:  No fft_scalar backend selected!<br><br>make[1]: *** [fft_scalar.o] Error 1<br></font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000">--------------------------------------------------------------</font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000">I have tried with both internal and intel FFTW3 versions. </font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000"><br></font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000"> I am using Intel 2020 MPI and MKL compilers</font></span></div><div><div><span style="background-color:rgb(255,255,255)"><font color="#000000"><br></font></span></div></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000">My configure script: </font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000">./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</font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000"><br></font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000">Kindly suggest to me any missing parts in my installation process.</font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000"><br></font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000">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</font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000"><br></font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000">With Regards</font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000">S. Appalakondaiah</font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000"><br></font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000"><br></font></span></div><div><div><div dir="ltr"><div dir="ltr"><span style="background-color:rgb(255,255,255)"><font color="#000000">Dr. Samudrala Appalakondaiah</font></span><div><span style="background-color:rgb(255,255,255)"><font color="#000000">Postdoctoral Researcher</font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000">Department of Physics, </font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000">University of Seoul, Seoul 02504</font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000">South Korea</font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000">Phone no : +821028514541</font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#000000">Google Scholar ID: <a href="https://scholar.google.co.in/citations?user=d8_gVLwAAAAJ&hl=en" target="_blank">https://scholar.google.co.in/citations?user=d8_gVLwAAAAJ&hl=en</a> </font></span></div></div></div></div></div></div>
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