<div dir="ltr"><div></div><div>LD_LIBRARY_PATH should only affect applications at runtime.</div><div>Any part of configure/makefile should not rely on it. Otherwise it is a disaster.</div><div>I think QE configure doesn't depend on LD_LIBRARY_PATH and thus won't fix anything.<br></div><div>Ye </div><div><br></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr">===================<br>
Ye Luo, Ph.D.<br>Computational Science Division & Leadership Computing Facility<br>
Argonne National Laboratory</div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Mar 8, 2022 at 6:00 AM Pietro Davide Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
dear Giovanni <br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
you could try just adding the /.../mkl/lib/intel64/ to the LD_LIBRARY_PATH or <br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
source of the /mkl/<version>/env/vars.sh script and then running the configure script
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Hope this solves your problem </div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
greetings <br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Pietro <br>
</div>
<div id="gmail-m_4870269291592989501appendonsend"></div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_4870269291592989501divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>Da:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> per conto di Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a>><br>
<b>Inviato:</b> martedì 8 marzo 2022 12:46<br>
<b>A:</b> Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Oggetto:</b> [QE-users] qe-gpu 7.0 - compilation issue (MKL not detected)</font>
<div> </div>
</div>
<div style="overflow-wrap: break-word;">Dear all,
<div><br>
</div>
<div>I’m trying to configure the compilation of qe-7.0 on GPUs. I’m using the following script to launch configure:</div>
<div>-------------------------------------------------------------------------------------------------------------------</div>
<div>export VERSION=21.3<br>
export VERSION=20.11<br>
export CUDA_VERSION=11.1<br>
<br>
export NVHPC=/nfsexports/nvidia/hpc_sdk<br>
<br>
nvcudadir=$NVHPC/Linux_x86_64/$VERSION/cuda<br>
nvcompdir=$NVHPC/Linux_x86_64/$VERSION/compilers<br>
nvmathdir=$NVHPC/Linux_x86_64/$VERSION/math_libs<br>
nvcommdir=$NVHPC/Linux_x86_64/$VERSION/comm_libs<br>
<br>
export OPAL_PREFIX=$nvcommdir/mpi<br>
<br>
export MANPATH=$MANPATH:$nvcompdir/man<br>
<br>
PATH=$nvcudadir/bin:$nvcompdir/bin:$nvcommdir/mpi/bin:$PATH<br>
export PATH<br>
<br>
CPATH=$nvcudadir/include:$nvmathdir/include:$nvcommdir/mpi/include:$nvcommdir/nccl/include:$nvcommdir/nvshmem/include:$CPATH<br>
export CPATH<br>
<br>
LD_LIBRARY_PATH=$nvcudadir/lib64:$nvcompdir/lib:$nvmathdir/lib64:$nvcommdir/mpi/lib:$nvcommdir/nccl/lib:$nvcommdir/nvshmem/lib:$LD_LIBRARY_PATH<br>
export LD_LIBRARY_PATH<br>
. /nfsexports/intel/oneapi/mkl/latest/env/vars.sh<br>
<br>
export OMPI_FC=nvfortran<br>
export CUDA_HOME=$nvcudadir/$CUDA_VERSION<br>
<br>
./configure --enable-openmp --with-cuda=$CUDA_HOME --with-cuda-cc=70 --with-cuda-runtime=11.1 --without-scalapack -with-cuda=yes --enable-cuda-env-check=no </div>
<div>
<div style="color:rgb(0,0,0)">-------------------------------------------------------------------------------------------------------------------</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Now, the problem is that I’m not able to make configure to recognise Intel MKL (2021.1.1 version).</div>
<div><br>
</div>
<div>The correct line to link to them is</div>
<div> -L${MKLROOT}/lib/intel64 -lmkl_intel_ilp64 -lmkl_pgi_thread -lmkl_core -pgf90libs -mp -lpthread -lm -ldl</div>
<div>and adding </div>
<div> -i8 -I"${MKLROOT}/include”</div>
<div>to the compiler options.</div>
<div><br>
</div>
<div>However, if I try to run the above configure command adding</div>
<div>LDFLAGS=“-L${MKLROOT}/lib/intel64 -lmkl_intel_ilp64 -lmkl_pgi_thread -lmkl_core -pgf90libs -mp -lpthread -lm -ldl”</div>
<div>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>with MKLROOT correctly set up), the cuda environment is correctly detected but MKL are not automatically detected.</div>
<div><br>
</div>
<div>Could you please check the above script and, possibly, give any hint useful to solve the issue?</div>
<div><br>
</div>
<div>I thank you all in advance.</div>
<div><br>
</div>
<div>Giovanni</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
<div>
<div style="text-align:start;text-indent:0px">
<span style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px">-- <br>
<br>
Giovanni Cantele, PhD<br>
CNR-SPIN<br>
c/o Dipartimento di Fisica<br>
Universita' di Napoli "Federico II"<br>
Complesso Universitario M. S. Angelo - Ed. 6<br>
Via Cintia, I-80126, Napoli, Italy<br>
<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">e-mail: giovanni.cantele@spin.cnr.it</a><br>
Phone: +39 081 676910<br>
Skype contact: giocan74<br>
<br>
ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>
Web page:<span> </span></span><a href="https://sites.google.com/view/giovanni-cantele/home" target="_blank">https://sites.google.com/view/giovanni-cantele/home</a></div>
</div>
<br>
</div>
</div>
</div>
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