[QE-users] qe-gpu 7.0 - compilation issue (MKL not detected)

Tue Mar 8 13:38:25 CET 2022

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 <
giovanni.cantele at spin.cnr.it> 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 <pdelugas at sissa.it> 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 <users-bounces at lists.quantum-espresso.org> per conto di
> Giovanni Cantele <giovanni.cantele at spin.cnr.it>
> *Inviato:* martedì 8 marzo 2022 12:46
> *A:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *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: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
> 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 users at lists.quantum-espresso.org
> 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: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
> 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 users at 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
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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