<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear all,<div class=""><br class=""></div><div class="">I’m trying to configure the compilation of qe-7.0 on GPUs. I’m using the following script to launch configure:</div><div class="">-------------------------------------------------------------------------------------------------------------------</div><div class="">export VERSION=21.3<br class="">export VERSION=20.11<br class="">export CUDA_VERSION=11.1<br class=""><br class="">export NVHPC=/nfsexports/nvidia/hpc_sdk<br class=""><br class="">nvcudadir=$NVHPC/Linux_x86_64/$VERSION/cuda<br class="">nvcompdir=$NVHPC/Linux_x86_64/$VERSION/compilers<br class="">nvmathdir=$NVHPC/Linux_x86_64/$VERSION/math_libs<br class="">nvcommdir=$NVHPC/Linux_x86_64/$VERSION/comm_libs<br class=""><br class="">export OPAL_PREFIX=$nvcommdir/mpi<br class=""><br class="">export MANPATH=$MANPATH:$nvcompdir/man<br class=""><br class="">PATH=$nvcudadir/bin:$nvcompdir/bin:$nvcommdir/mpi/bin:$PATH<br class="">export PATH<br class=""><br class="">CPATH=$nvcudadir/include:$nvmathdir/include:$nvcommdir/mpi/include:$nvcommdir/nccl/include:$nvcommdir/nvshmem/include:$CPATH<br class="">export CPATH<br class=""><br class="">LD_LIBRARY_PATH=$nvcudadir/lib64:$nvcompdir/lib:$nvmathdir/lib64:$nvcommdir/mpi/lib:$nvcommdir/nccl/lib:$nvcommdir/nvshmem/lib:$LD_LIBRARY_PATH<br class="">export LD_LIBRARY_PATH<br class="">. /nfsexports/intel/oneapi/mkl/latest/env/vars.sh<br class=""><br class="">export OMPI_FC=nvfortran<br class="">export CUDA_HOME=$nvcudadir/$CUDA_VERSION<br class=""><br class="">./configure --enable-openmp --with-cuda=$CUDA_HOME --with-cuda-cc=70 --with-cuda-runtime=11.1 --without-scalapack -with-cuda=yes --enable-cuda-env-check=no </div><div class=""><div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class="">-------------------------------------------------------------------------------------------------------------------</div></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Now, the problem is that I’m not able to make configure to recognise Intel MKL (2021.1.1 version).</div><div class=""><br class=""></div><div class="">The correct line to link to them is</div><div class=""> -L${MKLROOT}/lib/intel64 -lmkl_intel_ilp64 -lmkl_pgi_thread -lmkl_core -pgf90libs -mp -lpthread -lm -ldl</div><div class="">and adding </div><div class=""> -i8 -I"${MKLROOT}/include”</div><div class="">to the compiler options.</div><div class=""><br class=""></div><div class="">However, if I try to run the above configure command adding</div><div class="">LDFLAGS=“-L${MKLROOT}/lib/intel64 -lmkl_intel_ilp64 -lmkl_pgi_thread -lmkl_core -pgf90libs -mp -lpthread -lm -ldl”</div><div class="">the configure stops finding the cuda enviroment, selects gfortran as compiler and exits with error. On the other hand, if I skip LDFLAGS (but</div><div class="">with MKLROOT correctly set up), the cuda environment is correctly detected but MKL are not automatically detected.</div><div class=""><br class=""></div><div class="">Could you please check the above script and, possibly, give any hint useful to solve the issue?</div><div class=""><br class=""></div><div class="">I thank you all in advance.</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""><div class="">
<div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: http://www.researcherid.com/rid/A-1951-2009<br class="">Web page:<span class="Apple-converted-space"> </span></span><a href="https://sites.google.com/view/giovanni-cantele/home" class="">https://sites.google.com/view/giovanni-cantele/home</a></div>
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