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

[Giovanni Cantele]

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
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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220308/c9043bc2/attachment.html>