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

[Ye Luo]

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 <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
>
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