[QE-users] qe-6.8 with CUDA compiling unsuccessfully

[Pietro Davide Delugas]

Hello

It’s hard to say what went wrong without inspecting the log files.
It seems that autoconf wasn’t able to compile the test program; usually it happens because the shared libraries are not in
the LD_LIBRARY_PATH. But this is not your case

You should check what compilers are set in the make.inc file ( the lines with F90= … , MPIF90= … ) these are the compiler that devxlig config tries to use.

You can also try to compile the program using the CMake build system (see here<https://gitlab.com/QEF/q-e/-/wikis/Developers/CMake-build-system>)   it is unusual that they both fail…
Hope it helps
Kind regards – Pietro
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From: inagaki ctec<mailto:ctec.inagaki at gmail.com>
Sent: Thursday, September 23, 2021 4:28 AM
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
Subject: [QE-users] qe-6.8 with CUDA compiling unsuccessfully

Dear experts.

I am trying to compile qe-6.8 with CUDA.
But stacked at make which said to me,

~~~
checking whether we are cross compiling... configure: error: in `/home/jun/codes/qe-6.8/external/devxlib':
configure: error: cannot run Fortran compiled programs.
~~~

Information:

When echo,
$ echo $LD_LIBRARY_PATH
/opt/nvidia/hpc_sdk/Linux_x86_64/21.9/comm_libs/mpi/lib/:/opt/nvidia/hpc_sdk/Linux_x86_64/2021/compilers/lib/:/opt/nvidia/hpc_sdk/Linux_x86_64/21.9/REDIST/compilers/lib/:

configuration is:
F77=pgf77 F90=pgf90 MPIF90=pgf90 ./configure --prefix=/home/jun/codes/qe-6.8 --with-cuda=yes --with-cuda-runtime=11.4 --with-cuda-cc=70 --disable-parallel

and resulted in:
--------------------------------------------------------------------
ESPRESSO can take advantage of several optimized numerical libraries
(essl, fftw, mkl...).  This configure script attempts to find them,
but may fail if they have been installed in non-standard locations.
If a required library is not found, the local copy will be compiled.

The following libraries have been found:
  BLAS_LIBS=-lblas
  LAPACK_LIBS=-L/opt/nvidia/hpc_sdk/Linux_x86_64/21.9/REDIST/compilers/lib/ -llapack -lblas
  FFT_LIBS= -lfftw3



Please check if this is what you expect.

If any libraries are missing, you may specify a list of directories
to search and retry, as follows:
  ./configure LIBDIRS="list of directories, separated by spaces"

Configured for compilation of serial executables.

For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).
--------------------------------------------------------------------
configure: success

Over.
Thank you.
--
Best Regards,
Jun Inagaki(稻垣 淳)
Mobile: (886)918002860
Department of Physics, Tamkang University, Taiwan.

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