[QE-users] Installing QE 670 on AMD EPYC

[Chandan Kumar Choudhury]

Hi QE users,

I am trying to install QE 6.7.0 on AMD EPYC 7B12.
I have installed BLIS, lifFLAME, amd-fftw, and scalapack from source. Compiled them with clang,
and flang (AOCC compilers)
Also, openmpi 4.1.0 is installed from source.
I have passed these paths in the configure.

$export CC=gcc; export CXX=gcc++; export F90=gfortran
$./configure --enable-parallel --with-scalapack=yes --enable-parallel --enable-openmp --enable-shared \
--prefix=$HOME/apps/QE/670 \
BLAS_LIBS=$HOME/apps/blis/lib/libblis.a \
LAPACK_LIBS=$HOME/apps/libFLAME/lib/libflame.a  \
FFT_LIBS=$HOME/apps/amd-fftw/double/lib/libfftw3.a \
MPI_LIBS="-L$HOME/apps/openmpi/410/lib" \
DFLAGS="-D__FFTW3 -D__MPI -D__SCALAPACK" \
SCALAPACK_DIR=$HOME/apps/scalapack \
SCALAPACK_LIBS=$HOME/apps/scalapack/libscalapack.a

$make all

I get the following error:

mpif90 -O3 -g -fopenmp -cpp -fopenmp -D__FFTW3 -D__MPI -D__SCALAPACK   -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//include -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//FoX/finclude   -c fft_scatter_gpu.f90
F90-W-0006-Input file empty (fft_scatter_gpu.f90)
F90/x86-64 Linux Flang - 1.5 2017-05-01: compilation completed with warnings
mpif90 -O3 -g -fopenmp -cpp -fopenmp -D__FFTW3 -D__MPI -D__SCALAPACK   -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//include -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//FoX/finclude   -c fft_scatter_2d_gpu.f90
F90-W-0006-Input file empty (fft_scatter_2d_gpu.f90)
F90/x86-64 Linux Flang - 1.5 2017-05-01: compilation completed with warnings
mpif90 -O3 -g -fopenmp -cpp -fopenmp -D__FFTW3 -D__MPI -D__SCALAPACK   -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//include -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//FoX/finclude   -c fft_ggen.f90
mpif90 -O3 -g -fopenmp -cpp -fopenmp -D__FFTW3 -D__MPI -D__SCALAPACK   -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//include -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//FoX/finclude   -c fftw_interfaces.f90
mpif90 -O3 -g -fopenmp -cpp -fopenmp -D__FFTW3 -D__MPI -D__SCALAPACK   -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//include -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//FoX/finclude   -c fft_scalar.ARM_LIB.f90
F90-W-0006-Input file empty (fft_scalar.ARM_LIB.f90)
F90/x86-64 Linux Flang - 1.5 2017-05-01: compilation completed with warnings
mpif90 -O3 -g -fopenmp -cpp -fopenmp -D__FFTW3 -D__MPI -D__SCALAPACK   -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//include -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//FoX/finclude   -c fft_scalar.DFTI.f90
mpif90 -O3 -g -fopenmp -cpp -fopenmp -D__FFTW3 -D__MPI -D__SCALAPACK   -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//include -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//FoX/finclude   -c fft_scalar.ESSL.f90
F90-W-0006-Input file empty (fft_scalar.ESSL.f90)
F90/x86-64 Linux Flang - 1.5 2017-05-01: compilation completed with warnings
mpif90 -O3 -g -fopenmp -cpp -fopenmp -D__FFTW3 -D__MPI -D__SCALAPACK   -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//include -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//FoX/finclude   -c fft_scalar.FFTW.f90
F90-W-0006-Input file empty (fft_scalar.FFTW.f90)
F90/x86-64 Linux Flang - 1.5 2017-05-01: compilation completed with warnings
mpif90 -O3 -g -fopenmp -cpp -fopenmp -D__FFTW3 -D__MPI -D__SCALAPACK   -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//include -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//FoX/finclude   -c fft_scalar.FFTW3.f90
F90-F-0906-Can't find include file fftw3.f03 (fft_scalar.FFTW3.f90: 40)
F90/x86-64 Linux Flang - 1.5 2017-05-01: compilation aborted
make[1]: *** [../make.inc:16: fft_scalar.FFTW3.o] Error 1
make[1]: Leaving directory '/home/chandan_prescience_in/softwares/q-e-qe-6.7.0/FFTXlib'
make: *** [Makefile:188: libfft] Error 1



I have tried the following troubleshooting, without any success.
        1. The same error pops up in 6.6.0 version.
        2. I have also tried installing on a fresh untar package. It gives the same error.
        3. I also tried with CC=clang, CXX=clang++ and FC=flang, it gives the same error.

Please guide.

Thank you!

Chandan 

--
Chandan Kumar Choudhury, PhD
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