<div dir="ltr"><div>The error message indicates -lmkl_intel_lp64 failed to find libmkl_intel_lp64.so file on the default library search path known by the compiler.</div><div>How to fix that? You can either add the directory to the default search path or specify the search path with -L${DIR}.<br></div><div>1. <span class="gmail-im">LDFLAGS=“-L${MKLROOT}/lib/intel64" whether it fixes the issue or not depends on if this flag is propagated to the configure internal test line. In addition its location on the linking line may also matter.<br></span></div><div><span class="gmail-im">2. Add  <span class="gmail-im">"${MKLROOT}/lib/intel64" to the environment variable LIBRARY_PATH which may be honored by some compilers.</span></span></div><div><span class="gmail-im"><span class="gmail-im">Remember don't try to set <span class="gmail-im"><span class="gmail-im">LIBRARY_PATH persistent in your environment. It may cause surprise another day when you try to use a different MKL installation without deleting this line in your bashrc.</span></span></span></span></div><div><span class="gmail-im"><span class="gmail-im"><span class="gmail-im"><span class="gmail-im"><br></span></span></span></span></div><div><span class="gmail-im"><span class="gmail-im"><span class="gmail-im"><span class="gmail-im">I would say both methods are not friendly to users. You could try CMake. <a href="https://gitlab.com/QEF/q-e/-/wikis/Developers/CMake-build-system">https://gitlab.com/QEF/q-e/-/wikis/Developers/CMake-build-system</a></span></span></span></span></div><div><span class="gmail-im"><span class="gmail-im"><span class="gmail-im"><span class="gmail-im">What we do with CMake is first locate the exact library file and specify the full path on the link line.</span></span></span></span></div><div><span class="gmail-im"><span class="gmail-im"><span class="gmail-im"><span class="gmail-im">Hopefully it gives you a chance of successful compilation.</span></span></span></span></div><div><span class="gmail-im"><span class="gmail-im"><span class="gmail-im"><span class="gmail-im"><br></span></span></span></span></div><div><span class="gmail-im"><span class="gmail-im"><span class="gmail-im"><span class="gmail-im">Best,<br></span></span></span></span></div><div><span class="gmail-im"><span class="gmail-im"><span class="gmail-im"><span class="gmail-im">Ye<br></span></span></span></span></div><div><span class="gmail-im"><br></span></div><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></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Mar 8, 2022 at 6:15 AM Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.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"><div style="overflow-wrap: break-word;">Dear Pietro, I tried both, but it does not work.<div><br></div><div>My LD_LIBRARY_PATH after sourcing vars.sh is</div><div>/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:</div><div>that indeed contains the bat to MKL library.</div><div><br></div><div>In install/config.log I find, among the others, this message:</div><div>configure:5252: nvfortran -o conftest -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp  -mp   conftest.f -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core   >&5<br>/usr/bin/ld: cannot find -lmkl_intel_lp64<br>/usr/bin/ld: cannot find -lmkl_intel_thread<br>/usr/bin/ld: cannot find -lmkl_core</div><div><br></div><div>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</div><div>gfrotran in place of nvfortran and then exits with errors.</div><div><br></div><div>Giovanni<br><div><br><blockquote type="cite"><div>On 8 Mar 2022, at 13:00, Pietro Davide Delugas <<a href="mailto:pdelugas@sissa.it" target="_blank">pdelugas@sissa.it</a>> wrote:</div><br><div><div style="font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt">dear Giovanni<span> </span><br></div><div style="font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt">you could  try just adding the /.../mkl/lib/intel64/ to the LD_LIBRARY_PATH or<span> </span><br></div><div style="font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt">source of the /mkl/<version>/env/vars.sh script and then running the configure script<span> </span><br></div><div style="font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt"><br></div><div style="font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt">Hope this solves your problem </div><div style="font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt">greetings<span> </span><br></div><div style="font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt">Pietro<span> </span><br></div><div id="gmail-m_2593989294490462953appendonsend" style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"></div><hr style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;display:inline-block;width:1797.31px"><span style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline"></span><div id="gmail-m_2593989294490462953divRplyFwdMsg" dir="ltr" style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><font style="font-size:11pt" face="Calibri, sans-serif"><b>Da:</b><span> </span>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><span> </span>martedì 8 marzo 2022 12:46<br><b>A:</b><span> </span>Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br><b>Oggetto:</b><span> </span>[QE-users] qe-gpu 7.0 - compilation issue (MKL not detected)</font><div> </div></div><div style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none">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>-------------------------------------------------------------------------------------------------------------------</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="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><span style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline">_______________________________________________</span><br style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline">The Quantum ESPRESSO community stands by the Ukrainian</span><br style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline">people and expresses its concerns about the devastating</span><br style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline">effects that the Russian military offensive has on their</span><br style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline">country and on the free and peaceful scientific, cultural,</span><br style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline">and economic cooperation amongst peoples</span><br style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline">_______________________________________________</span><br style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline">Quantum ESPRESSO is supported by MaX (</span><a href="http://www.max-centre.eu/" style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px" target="_blank">www.max-centre.eu</a><span style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline">)</span><br style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline">users mailing list<span> </span></span><a href="mailto:users@lists.quantum-espresso.org" style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px" target="_blank">users@lists.quantum-espresso.org</a><br style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" style="font-family:Helvetica;font-size:18px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></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>_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>