# Summary QE 7.0/GPU compilation with Autotools fails with "Can't find include file fftw3.f03 (fft_scalar.FFTW3.f90: 40)"
# Version qe-7.0-ReleasePack.tgz # Environment ## Hardware 1. 2xAMD EPYC 7452 2. 4xNVIDIA A100 3. 512 GB RAM ## Software 1. OS: Rocky Linux release 8.5 (Green Obsidian) 2. NVHPC 22.3 3. OpenMPI 4.1.3 built with NVHPC 22.3 4. CUDA 11.3.1 with Driver 470.82.01 5. libxc 5.1.5 6. Autotools 20210128 # Steps to reproduce ## Configured with: `./configure --prefix=$HOME/install/qe-7.0 --enable-openmp --with-scalapack=no --enable-cuda-env-check=no --with-cuda=$EBROOTNVHPC/Linux_x86_64/22.3/cuda/11.0 --with-cuda-runtime=11.0 --with-cuda-cc=80` ## Prebuild options `cp $EBROOTLIBXC/include/*.mod Modules/mod/qe_modules && export FPP='nvfortran -Mpreprocess -E' && export CPP='cpp -E' && export FCPP='cpp -E' && ` ## make options `make all epw` # Observed behavior Compilation fails with: ``` make[1]: Entering directory '/mnt/tier2/users/apps/scratchpad/qe-7.0/FFTXlib' mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA -D__USE_CUSOLVER -D__FFTW3 -D__MPI -cuda -gpu=cc80,cuda11.0 -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/include -acc -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//include -I/mnt/tier2/users/apps/scratchpad/qe-7.0//FoX/finclude -c fft_param.f90 mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA -D__USE_CUSOLVER -D__FFTW3 -D__MPI -cuda -gpu=cc80,cuda11.0 -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/include -acc -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//include -I/mnt/tier2/users/apps/scratchpad/qe-7.0//FoX/finclude -c fft_support.f90 mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA -D__USE_CUSOLVER -D__FFTW3 -D__MPI -cuda -gpu=cc80,cuda11.0 -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/include -acc -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//include -I/mnt/tier2/users/apps/scratchpad/qe-7.0//FoX/finclude -c stick_base.f90 mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA -D__USE_CUSOLVER -D__FFTW3 -D__MPI -cuda -gpu=cc80,cuda11.0 -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/include -acc -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//include -I/mnt/tier2/users/apps/scratchpad/qe-7.0//FoX/finclude -c fft_types.f90 mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA -D__USE_CUSOLVER -D__FFTW3 -D__MPI -cuda -gpu=cc80,cuda11.0 -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/include -acc -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//include -I/mnt/tier2/users/apps/scratchpad/qe-7.0//FoX/finclude -c scatter_mod.f90 mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA -D__USE_CUSOLVER -D__FFTW3 -D__MPI -cuda -gpu=cc80,cuda11.0 -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/include -acc -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//include -I/mnt/tier2/users/apps/scratchpad/qe-7.0//FoX/finclude -c fft_scatter_2d.f90 mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA -D__USE_CUSOLVER -D__FFTW3 -D__MPI -cuda -gpu=cc80,cuda11.0 -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/include -acc -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//include -I/mnt/tier2/users/apps/scratchpad/qe-7.0//FoX/finclude -c fft_buffers.f90 mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA -D__USE_CUSOLVER -D__FFTW3 -D__MPI -cuda -gpu=cc80,cuda11.0 -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/include -acc -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//include -I/mnt/tier2/users/apps/scratchpad/qe-7.0//FoX/finclude -c fft_scatter_gpu.f90 mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA -D__USE_CUSOLVER -D__FFTW3 -D__MPI -cuda -gpu=cc80,cuda11.0 -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/include -acc -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//include -I/mnt/tier2/users/apps/scratchpad/qe-7.0//FoX/finclude -c fft_scatter_2d_gpu.f90 mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA -D__USE_CUSOLVER -D__FFTW3 -D__MPI -cuda -gpu=cc80,cuda11.0 -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/include -acc -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//include -I/mnt/tier2/users/apps/scratchpad/qe-7.0//FoX/finclude -c fft_ggen.f90 mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA -D__USE_CUSOLVER -D__FFTW3 -D__MPI -cuda -gpu=cc80,cuda11.0 -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/include -acc -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//include -I/mnt/tier2/users/apps/scratchpad/qe-7.0//FoX/finclude -c fft_scalar.DFTI.f90 mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA -D__USE_CUSOLVER -D__FFTW3 -D__MPI -cuda -gpu=cc80,cuda11.0 -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/include -acc -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//include -I/mnt/tier2/users/apps/scratchpad/qe-7.0//FoX/finclude -c fft_scalar.ESSL.f90 NVFORTRAN-W-0006-Input file empty (fft_scalar.ESSL.f90) NVFORTRAN/x86-64 Linux 22.3-0: compilation completed with warnings mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA -D__USE_CUSOLVER -D__FFTW3 -D__MPI -cuda -gpu=cc80,cuda11.0 -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/include -acc -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//include -I/mnt/tier2/users/apps/scratchpad/qe-7.0//FoX/finclude -c fftw_interfaces.f90 mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA -D__USE_CUSOLVER -D__FFTW3 -D__MPI -cuda -gpu=cc80,cuda11.0 -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/include -acc -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//include -I/mnt/tier2/users/apps/scratchpad/qe-7.0//FoX/finclude -c fft_scalar.FFTW.f90 NVFORTRAN-W-0006-Input file empty (fft_scalar.FFTW.f90) NVFORTRAN/x86-64 Linux 22.3-0: compilation completed with warnings mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA -D__USE_CUSOLVER -D__FFTW3 -D__MPI -cuda -gpu=cc80,cuda11.0 -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/include -acc -I/mnt/tier2/users/apps/scratchpad/qe-7.0//external/devxlib/src -I/mnt/tier2/users/apps/scratchpad/qe-7.0//include -I/mnt/tier2/users/apps/scratchpad/qe-7.0//FoX/finclude -c fft_scalar.FFTW3.f90 NVFORTRAN-F-0906-Can't find include file fftw3.f03 (fft_scalar.FFTW3.f90: 40) NVFORTRAN/x86-64 Linux 22.3-0: compilation aborted make[1]: *** [../make.inc:16: fft_scalar.FFTW3.o] Error 2 make[1]: Leaving directory '/mnt/tier2/users/apps/scratchpad/qe-7.0/FFTXlib' make: *** [Makefile:196: libfft] Error 1 ``` # Questions 1. What do I do wrong? 2. Why configure didn't fail if FFTW is mandatory? 3. Is it possible to configure the build system to use cuFFT instead? Dr. rer. nat. Robert Mijaković | HPC System Software Architect LuxProvide 3, Op der Poukewiss | L-7795 Bissen Grand-Duchy of Luxembourg M (+352) 691 396 474 robert.mijako...@lxp.lu<mailto:robert.mijako...@lxp.lu> | www.luxprovide.lu<http://www.luxprovide.lu/>
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