[QE-users] [QE-GPU]QE-GPU 6.5a1 configuration failed

[Kefan Chen]

Hi there,

I'm trying to compile QE-GPU 6.5a1 on my system but I failed with the first
step: run 'configure' executable. I followed the instructions here:
https://gitlab.com/QEF/q-e-gpu/-/wikis/home

The error Info I have, the full info of running 'configure' can be seen at
the end of the email:

checking whether Fortran compiler accepts -Mcuda... no
configure: error: You do not have the cudafor module. Are you using a PGI
compiler?

The command line I used to run 'configure':
sudo ./configure --with-cuda=$CUDA_HOME --with-cuda-runtime=10.2
--with-cuda-cc=75 --enable-openmp

CUDA toolkit was installed previously and individually, which is functional
since I compiled LAMMPS with that. I have an RTX2080 Ti GPU, whose
architecture is Turing, so cuda-cc=75. I also tried to change $CUDA_HOME to
/usr/bin/cuda(where I installed cuda) but the error persists.My OpenMPI was
also installed separately, and the version is  4.0.2

I installed PGI 19.10 under /opt/pgi so I modified my environment variable
with following command lines.

export LD_LIBRARY_PATH=/opt/pgi/linux86-64/19.10/include:$LD_LIBRARY_PATH
export PATH=/opt/pgi/linux86-64/19.1/bin:$PATH
export LM_LICENSE_FILE=$LM_LICENSE_FILE:/opt/pgi/license.dat
export MANPATH=$MANPATH:/opt/pgi/linux86-64/19.1/man

export CC=/opt/pgi/linux86-64/19.10/bin/pgcc
export CXX=/opt/pgi/linux86-64/19.10/bin/pgc++
export F90=/opt/pgi/linux86-64/19.10/bin/pgfortran
export F77=/opt/pgi/linux86-64/19.10/bin/pgfortran
export FC=/opt/pgi/linux86-64/19.10/bin/pgfortran
export PGI=/opt/pgi

Do I miss any step? Thank you for your help!

BTW, I tried running configure only without any extra flags. It turned out
to be successful.

Regards,

Kefan Chen
Ph.D student
Department of Chemical & Material Engineering
University of Nevada, Reno


Full info of running 'configure':

checking build system type... x86_64-pc-linux-gnu
checking ARCH... x86_64
checking setting AR... ... ar
checking setting ARFLAGS... ... ruv
checking for gfortran... gfortran
checking whether the Fortran compiler works... yes
checking for Fortran compiler default output file name... a.out
checking for suffix of executables...
checking whether we are cross compiling... no
checking for suffix of object files... o
checking whether we are using the GNU Fortran compiler... yes
checking whether gfortran accepts -g... yes
checking for mpif90... mpif90
checking whether we are using the GNU Fortran compiler... yes
checking whether mpif90 accepts -g... yes
checking version of mpif90... gfortran 7.4
checking for Fortran flag to compile .f90 files... none
setting F90... gfortran
setting MPIF90... mpif90
checking for cc... cc
checking whether we are using the GNU C compiler... yes
checking whether cc accepts -g... yes
checking for cc option to accept ISO C89... none needed
setting CC... cc
setting CFLAGS... -O3
checking for gfortran... gfortran
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether gfortran accepts -g... yes
setting F77... gfortran
using F90... gfortran
setting FFLAGS... -O3 -g -fopenmp
setting F90FLAGS... $(FFLAGS) -x f95-cpp-input -fopenmp
setting FFLAGS_NOOPT... -O0 -g
setting CPP... cpp
setting CPPFLAGS... -P -traditional -Uvector
setting LD... mpif90
setting LDFLAGS... -g -pthread -fopenmp
checking for Fortran flag to compile .f90 files... (cached) none
checking whether Fortran compiler accepts -Mcuda... no
configure: error: You do not have the cudafor module. Are you using a PGI
compiler?
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