[QE-users] [[QE-GPU]Can't find include file fftw3.f03(QE-7.0-rc1)

[Ye Luo]

No matter how many places mention modifying QE make.inc on the internet,
touching make.inc or Makefiles are **non-standard** practice and you are
responsible and need to be capable of understanding and handling any
failures.
Instead, non-power users are expected to work with configure/cmake and make
sure they recognize the intended libraries.

In your case, configure didn't find a proper FFTW3 to use and decided to
use internal FFTW and thus put __FFTW while you tried to override its
decision and thus hit failure at compile time.
FFTW3 is a bit unique, it is not a headless fortran library but requires
files to be included like fftw3.f03. For this reason, both include path and
library path need to be properly set on the compile command line. Clearly
something is missing.

Best, Ye
===================
Ye Luo, Ph.D.
Computational Science Division & Leadership Computing Facility
Argonne National Laboratory


On Tue, Dec 7, 2021 at 6:49 AM kuangll via users <
users at lists.quantum-espresso.org> wrote:

> Hi experts,
>
> I try to compile the QE - GPU version, with version qe-7.0-rc1.
>
> I use HPC SDK 21.9, and after successfully configuring, I modify the
> DFLAGS in make.inc and use -D__FFTW3 instead of -D__FFTW.
> Then error accur when compiling progress to this step:
>
> mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__CUDA
> -D__USE_CUSOLVER -D__FFTW3 -D__MPI  -cuda -gpu=cc80,cuda11.4
> -I/qe/q-e-qe-7.0-rc1//external/devxlib/src
> -I/qe/q-e-qe-7.0-rc1//external/devxlib/include -acc
> -I/qe/q-e-qe-7.0-rc1//external/devxlib/src -I/qe/q-e-qe-7.0-rc1//include
> -I/qe/q-e-qe-7.0-rc1//FoX/finclude   -c la_types.f90
>
> NVFORTRAN-F-0906-Can't find include file fftw3.f03 (fft_scalar.FFTW3.f90:
> 40)
>
> NVFORTRAN/x86-64 Linux 21.9-0: compilation aborted
>
> NVFORTRAN-W-0006-Input file empty (fft_scalar.ESSL.f90)
>
> NVFORTRAN/x86-64 Linux 21.9-0: compilation completed with warnings
>
> NVFORTRAN-W-0006-Input file empty (fft_scalar.FFTW.f90)
>
> NVFORTRAN/x86-64 Linux 21.9-0: compilation completed with warnings
>
> make[1]: *** [../make.inc:16: fft_scalar.FFTW3.o] Error 2
>
> make[1]: *** Waiting for unfinished jobs....
>
> I check there's no file fftw3.f09 in LAXlib directory.  Where can I get
> this file?
>
> Thanks.
>
> -----------------------------------------------------------
> Lvlin Kuang
> -----------------------------------------------------------
>
>
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