LD_LIBRARY_PATH should only affect applications at runtime. Any part of configure/makefile should not rely on it. Otherwise it is a disaster. I think QE configure doesn't depend on LD_LIBRARY_PATH and thus won't fix anything. Ye
=================== Ye Luo, Ph.D. Computational Science Division & Leadership Computing Facility Argonne National Laboratory On Tue, Mar 8, 2022 at 6:00 AM Pietro Davide Delugas <[email protected]> wrote: > dear Giovanni > you could try just adding the /.../mkl/lib/intel64/ to the > LD_LIBRARY_PATH or > source of the /mkl/<version>/env/vars.sh script and then running the > configure script > > Hope this solves your problem > greetings > Pietro > ------------------------------ > *Da:* users <[email protected]> per conto di > Giovanni Cantele <[email protected]> > *Inviato:* martedì 8 marzo 2022 12:46 > *A:* Quantum ESPRESSO users Forum <[email protected]> > *Oggetto:* [QE-users] qe-gpu 7.0 - compilation issue (MKL not detected) > > Dear all, > > I’m trying to configure the compilation of qe-7.0 on GPUs. I’m using the > following script to launch configure: > > ------------------------------------------------------------------------------------------------------------------- > export VERSION=21.3 > export VERSION=20.11 > export CUDA_VERSION=11.1 > > export NVHPC=/nfsexports/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:$CPATH > export CPATH > > > LD_LIBRARY_PATH=$nvcudadir/lib64:$nvcompdir/lib:$nvmathdir/lib64:$nvcommdir/mpi/lib:$nvcommdir/nccl/lib:$nvcommdir/nvshmem/lib:$LD_LIBRARY_PATH > export LD_LIBRARY_PATH > . /nfsexports/intel/oneapi/mkl/latest/env/vars.sh > > export OMPI_FC=nvfortran > export CUDA_HOME=$nvcudadir/$CUDA_VERSION > > ./configure --enable-openmp --with-cuda=$CUDA_HOME --with-cuda-cc=70 > --with-cuda-runtime=11.1 --without-scalapack -with-cuda=yes > --enable-cuda-env-check=no > > ------------------------------------------------------------------------------------------------------------------- > > > Now, the problem is that I’m not able to make configure to recognise Intel > MKL (2021.1.1 version). > > The correct line to link to them is > -L${MKLROOT}/lib/intel64 -lmkl_intel_ilp64 -lmkl_pgi_thread -lmkl_core > -pgf90libs -mp -lpthread -lm -ldl > and adding > -i8 -I"${MKLROOT}/include” > to the compiler options. > > However, if I try to run the above configure command adding > LDFLAGS=“-L${MKLROOT}/lib/intel64 -lmkl_intel_ilp64 -lmkl_pgi_thread > -lmkl_core -pgf90libs -mp -lpthread -lm -ldl” > the configure stops finding the cuda enviroment, selects gfortran as > compiler and exits with error. On the other hand, if I skip LDFLAGS (but > with MKLROOT correctly set up), the cuda environment is correctly detected > but MKL are not automatically detected. > > Could you please check the above script and, possibly, give any hint > useful to solve the issue? > > I thank you all in advance. > > Giovanni > > > > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: [email protected] <[email protected]> > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: https://sites.google.com/view/giovanni-cantele/home > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
