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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