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

Tue Mar 8 13:15:17 CET 2022

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 <mailto: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 <https://sites.google.com/view/giovanni-cantele/home>
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-- 

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
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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