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

[kuangll]

Hi Ye and Paolo, 

Thanks for your reply.
Yes, the fftw3 should be intalled separately. 

-----------------------------------------------------------
Lvlin Kuang
-----------------------------------------------------------



------------------------------------------------------------------
From:Ye Luo <xw111luoye at gmail.com>
Sent At:2021 Dec. 8 (Wed.) 00:32
To:kuangll <kuangll at aliyun.com>; Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject:Re: [QE-users] [[QE-GPU]Can't find include file fftw3.f03(QE-7.0-rc1)

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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