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-boun...@lists.quantum-espresso.org> per conto di Giovanni
Cantele <giovanni.cant...@spin.cnr.it>
Inviato: martedì 8 marzo 2022 12:46
A: Quantum ESPRESSO users Forum <users@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.cant...@spin.cnr.it<mailto:giovanni.cant...@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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