This (and similar definitions for later nvhpc versions) works for me with Intel 2020 MKL. No need to follow the suggestion in the two last lines: I fixed configure some time ago. You may try it anyway.
Paolo On Tue, Mar 8, 2022 at 1:15 PM Giovanni Cantele < [email protected]> wrote: > Dear Pietro, I tried both, but it does not work. > > My LD_LIBRARY_PATH after sourcing vars.sh is > > /nfsexports/intel/oneapi/mkl/2021.1.1/env/../lib/intel64:/nfsexports/nvidia/hpc_sdk/Linux_x86_64/20.11/cuda/lib64:/nfsexports/nvidia/hpc_sdk/Linux_x86_64/20.11/compilers/lib:/nfsexports/nvidia/hpc_sdk/Linux_x86_64/20.11/math_libs/lib64:/nfsexports/nvidia/hpc_sdk/Linux_x86_64/20.11/comm_libs/mpi/lib:/nfsexports/nvidia/hpc_sdk/Linux_x86_64/20.11/comm_libs/nccl/lib:/nfsexports/nvidia/hpc_sdk/Linux_x86_64/20.11/comm_libs/nvshmem/lib:/usr/mpi/gcc/openmpi-4.1.0rc5/lib64: > that indeed contains the bat to MKL library. > > In install/config.log I find, among the others, this message: > configure:5252: nvfortran -o conftest -fast -Mcache_align -Mpreprocess > -Mlarge_arrays -mp -mp conftest.f -lmkl_intel_lp64 -lmkl_intel_thread > -lmkl_core >&5 > /usr/bin/ld: cannot find -lmkl_intel_lp64 > /usr/bin/ld: cannot find -lmkl_intel_thread > /usr/bin/ld: cannot find -lmkl_core > > It is like although LD_LIBRARY_PATH contains the correct path to the > library, ld cannot find it. On the other hand, if I pass the whole link > command using LDFLAGS, then configure for some reason finds > gfrotran in place of nvfortran and then exits with errors. > > Giovanni > > On 8 Mar 2022, at 13:00, 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 > > > -- > > 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 -- 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
export VERSION=20.11 #export VERSION=20.9 export CUDA_VERSION=11.1 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/$CUDA_VERSION # ./configure --enable-openmp --with-cuda=$CUDA_HOME --with-cuda-cc=70 --with-cuda-runtime=11.1 --without-scalapack --enable-openacc # For mkl, remove "-lblas -llapack", add # BLAS_LIBS = -L/opt/intel/compilers_and_libraries_2020.3.275/linux/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_intel -lmkl_core
_______________________________________________ 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
