This is what I have used, with some success. If you do not have MKL libraries, you should get BLAS_LIBS=-llapack -lblas or something like that
Paolo On Thu, Apr 15, 2021 at 5:27 PM Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > I downloaded the latest development version. Could you share the needed > configure options and environment variables that allowed you to get a clean > compilation? > > Thank you again, > > Giovanni > > On 15 Apr 2021, at 14:50, Giovanni Cantele <giovanni.cant...@spin.cnr.it> > wrote: > > It was the lates stable (qe-6.7-ReleasePack.tgz). > > Where can I find the all needed environment variables? > > Thanks, > > Giovanni > > On 15 Apr 2021, at 14:44, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > > On Thu, Apr 15, 2021 at 2:01 PM Giovanni Cantele < > giovanni.cant...@spin.cnr.it> wrote: > > I’m trying to compile the latest QE version >> > > "latest stable" or "latest development"? GPU support is work in progress > (or maybe "in regress"): don't count on the stable version to support the > latest compiler. > > I can tell you for sure that with a correct nvidia hpc_sdk 21.3 > installation + all needed environment variables defined + all needed > configure options (+ MKL libraries: I don't trust too much blas and lapack > from the nvidia compiler) the latest development version compiles and works. > > Paolo > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 206, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
# run this file (e.g. "cuda.sh") as ". ./cuda.sh", then: # ./configure --enable-openmp --with-cuda=$CUDA_HOME --with-cuda-cc=XX --with-cuda-runtime=11.0 --without-scalapack # where XX depends upon the model of GPU: 35,60,70, or whatever makes you win the lottery export VERSION=21.3 export CUDA_VERSION=11.0 export NVHPC=/opt/nvidia/hpc_sdk nvcudadir=$NVHPC/Linux_x86_64/$VERSION/cuda nvcompdir=$NVHPC/Linux_x86_64/$VERSION/compilers nvmathdir=$NVHPC/Linux_x86_64/$VERSION/math_libs nvcommdir=$NVHPC/Linux_x86_64/$VERSION/comm_libs export OPAL_PREFIX=$nvcommdir/mpi export MANPATH=$MANPATH:$nvcompdir/man PATH=$nvcudadir/bin:$nvcompdir/bin:$nvcommdir/mpi/bin:$PATH export PATH CPATH=$nvcudadir/include:$nvmathdir/include:$nvcommdir/mpi/include:$nvcommdir/nccl/include:$nvcommdir/nvshmem/include:$CPATH export CPATH export MKLROOT=/opt/intel/compilers_and_libraries_2020.3.275/linux/mkl LD_LIBRARY_PATH=$nvcudadir/lib64:$nvcompdir/lib:$nvmathdir/lib64:$nvcommdir/mpi/lib:$nvcommdir/nccl/lib:$nvcommdir/nvshmeme/lib:$MKLROOT/lib/intel64/:$LD_LIBRARY_PATH export LD_LIBRARY_PATH export OMPI_FC=nvfortran export CUDA_HOME=$nvcudadir/$CUDA_VERSION
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