<div dir="auto">I'm not sure, but I think that you have to check if the libraries paths in the files (Linux-x86-64-gfortran.sopt,popt.....) are corrects, if not you can edit them and remake the compilation, I think that you can find the include and lib folders for all the packages in tools/toolchain/install folder.<div dir="auto">I which that it could help</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 26 Mar 2020, 5:25 pm Ryan Kingsbury, <<a href="mailto:RKing...@lbl.gov">RKing...@lbl.gov</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>I'm trying to compile cp2k on Ubuntu (under Windows10 WSL) using the toolchain script, and I've run into several problems in which it seems the toolchain script and build system don'tt recognize system installed libraries.</div><div><br></div><div>For example, when running the toolchain script, building fftw3 fails because it can't find the MPI library:</div><div><br></div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div><span style="color:#660">====================</span><span style="color:#000"> </span><span style="color:#606">Installing</span><span style="color:#000"> FFTW </span><span style="color:#660">====================</span><span style="color:#000"><br>fftw</span><span style="color:#660">-</span><span style="color:#066">3.3</span><span style="color:#660">.</span><span style="color:#066">8.tar</span><span style="color:#660">.</span><span style="color:#000">gz </span><span style="color:#008">is</span><span style="color:#000"> found<br></span><span style="color:#606">Installing</span><span style="color:#000"> </span><span style="color:#008">from</span><span style="color:#000"> scratch </span><span style="color:#008">into</span><span style="color:#000"> </span><span style="color:#660">/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">ryan</span><span style="color:#660">/</span><span style="color:#000">anaconda3</span><span style="color:#660">/</span><span style="color:#000">envs</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">code</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">7.1</span><span style="color:#660">/</span><span style="color:#000">tools</span><span style="color:#660">/</span><span style="color:#000">toolchain</span><span style="color:#660">/</span><span style="color:#000">install</span><span style="color:#660">/</span><span style="color:#000">fftw</span><span style="color:#660">-</span><span style="color:#066">3.3</span><span style="color:#660">.</span><span style="color:#066">8</span><span style="color:#000"><br>ERROR</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#660">(./</span><span style="color:#000">scripts</span><span style="color:#660">/</span><span style="color:#000">install_fftw</span><span style="color:#660">.</span><span style="color:#000">sh</span><span style="color:#660">,</span><span style="color:#000"> line </span><span style="color:#066">45</span><span style="color:#660">)</span><span style="color:#000"> </span><span style="color:#606">Non</span><span style="color:#660">-</span><span style="color:#000">zero </span><span style="color:#008">exit</span><span style="color:#000"> code detected</span><span style="color:#660">.</span></div></code></div><div><br>examining the FFTW3 log shows:</div><div><br></div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div><span style="color:#000">checking </span><span style="color:#008">for</span><span style="color:#000"> ranlib</span><span style="color:#660">...</span><span style="color:#000"> </span><span style="color:#660">(</span><span style="color:#000">cached</span><span style="color:#660">)</span><span style="color:#000"> </span><span style="color:#660">/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">ryan</span><span style="color:#660">/</span><span style="color:#000">anaconda3</span><span style="color:#660">/</span><span style="color:#000">envs</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">bin</span><span style="color:#660">/</span><span style="color:#000">x86_64</span><span style="color:#660">-</span><span style="color:#000">conda_cos6</span><span style="color:#660">-</span><span style="color:#000">linux</span><span style="color:#660">-</span><span style="color:#000">gnu</span><span style="color:#660">-</span><span style="color:#000">ranlib<br>checking </span><span style="color:#008">for</span><span style="color:#000"> ocamlbuild</span><span style="color:#660">...</span><span style="color:#000"> </span><span style="color:#008">no</span><span style="color:#000"><br>checking </span><span style="color:#008">for</span><span style="color:#000"> mpicc</span><span style="color:#660">...</span><span style="color:#000"> mpicc<br>checking </span><span style="color:#008">for</span><span style="color:#000"> MPI_Init</span><span style="color:#660">...</span><span style="color:#000"> </span><span style="color:#008">no</span><span style="color:#000"><br>checking </span><span style="color:#008">for</span><span style="color:#000"> MPI_Init </span><span style="color:#008">in</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">lmpi</span><span style="color:#660">...</span><span style="color:#000"> </span><span style="color:#008">no</span><span style="color:#000"><br>checking </span><span style="color:#008">for</span><span style="color:#000"> MPI_Init </span><span style="color:#008">in</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">lmpich</span><span style="color:#660">...</span><span style="color:#000"> </span><span style="color:#008">no</span><span style="color:#000"><br>configure</span><span style="color:#660">:</span><span style="color:#000"> error</span><span style="color:#660">:</span><span style="color:#000"> could </span><span style="color:#008">not</span><span style="color:#000"> find mpi library </span><span style="color:#008">for</span><span style="color:#000"> </span><span style="color:#660">--</span><span style="color:#000">enable</span><span style="color:#660">-</span><span style="color:#000">mpi</span></div></code></div><div><br>but I know that the toolchain script detected my (system-installed) MPI because I see the following in stdout:</div><div><br></div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div><span style="color:#660">>>></span><span style="color:#000"> </span><span style="color:#660">./</span><span style="color:#000">install_cp2k_toolchain</span><span style="color:#660">.</span><span style="color:#000">sh </span><span style="color:#660">--</span><span style="color:#000">gpu</span><span style="color:#660">-</span><span style="color:#000">ver</span><span style="color:#660">=</span><span style="color:#000">P100 </span><span style="color:#660">--</span><span style="color:#008">with</span><span style="color:#660">-</span><span style="color:#000">openblas</span><span style="color:#660">=</span><span style="color:#008">no</span><span style="color:#000"><br>MPI </span><span style="color:#008">is</span><span style="color:#000"> detected </span><span style="color:#008">and</span><span style="color:#000"> it appears to be </span><span style="color:#606">OpenMPI</span><span style="color:#000"><br>nvcc found</span><span style="color:#660">,</span><span style="color:#000"> enabling CUDA </span><span style="color:#008">by</span><span style="color:#000"> </span><span style="color:#008">default</span><span style="color:#000"><br></span><span style="color:#606">Compiling</span><span style="color:#000"> </span><span style="color:#008">with</span><span style="color:#000"> </span><span style="color:#066">4</span><span style="color:#000"> processes</span><span style="color:#660">.</span><span style="color:#000"><br></span><span style="color:#660">====================</span><span style="color:#000"> </span><span style="color:#606">Finding</span><span style="color:#000"> GCC </span><span style="color:#008">from</span><span style="color:#000"> system paths </span><span style="color:#660">====================</span><span style="color:#000"><br>path to gcc </span><span style="color:#008">is</span><span style="color:#000"> </span><span style="color:#660">/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">ryan</span><span style="color:#660">/</span><span style="color:#000">anaconda3</span><span style="color:#660">/</span><span style="color:#000">envs</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">bin</span><span style="color:#660">/</span><span style="color:#000">gcc<br>path to g</span><span style="color:#660">++</span><span style="color:#000"> </span><span style="color:#008">is</span><span style="color:#000"> </span><span style="color:#660">/</span><span style="color:#000">usr</span><span style="color:#660">/</span><span style="color:#000">bin</span><span style="color:#660">/</span><span style="color:#000">g</span><span style="color:#660">++</span><span style="color:#000"><br>path to gfortran </span><span style="color:#008">is</span><span style="color:#000"> </span><span style="color:#660">/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">ryan</span><span style="color:#660">/</span><span style="color:#000">anaconda3</span><span style="color:#660">/</span><span style="color:#000">envs</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">bin</span><span style="color:#660">/</span><span style="color:#000">gfortran<br></span><span style="color:#606">Found</span><span style="color:#000"> include directory </span><span style="color:#660">/</span><span style="color:#000">usr</span><span style="color:#660">/</span><span style="color:#000">include<br></span><span style="color:#606">Step</span><span style="color:#000"> gcc took </span><span style="color:#066">0.00</span><span style="color:#000"> seconds</span><span style="color:#660">.</span><span style="color:#000"><br></span><span style="color:#660">====================</span><span style="color:#000"> </span><span style="color:#606">Getting</span><span style="color:#000"> proc arch info </span><span style="color:#008">using</span><span style="color:#000"> </span><span style="color:#606">OpenBLAS</span><span style="color:#000"> tools </span><span style="color:#660">====================</span><span style="color:#000"><br></span><span style="color:#606">OpenBLAS</span><span style="color:#000"> detected LIBCORE </span><span style="color:#660">=</span><span style="color:#000"> haswell<br></span><span style="color:#606">OpenBLAS</span><span style="color:#000"> detected ARCH </span><span style="color:#660">=</span><span style="color:#000"> x86_64<br></span><span style="color:#660">====================</span><span style="color:#000"> </span><span style="color:#606">Installing</span><span style="color:#000"> </span><span style="color:#606">CMake</span><span style="color:#000"> </span><span style="color:#660">====================</span><span style="color:#000"><br>cmake</span><span style="color:#660">-</span><span style="color:#066">3.15</span><span style="color:#660">.</span><span style="color:#066">1</span><span style="color:#000"> </span><span style="color:#008">is</span><span style="color:#000"> already installed</span><span style="color:#660">,</span><span style="color:#000"> skipping it</span><span style="color:#660">.</span><span style="color:#000"><br></span><span style="color:#606">Step</span><span style="color:#000"> cmake took </span><span style="color:#066">0.00</span><span style="color:#000"> seconds</span><span style="color:#660">.</span><span style="color:#000"><br></span><span style="color:#606">Step</span><span style="color:#000"> valgrind took </span><span style="color:#066">0.00</span><span style="color:#000"> seconds</span><span style="color:#660">.</span><span style="color:#000"><br></span><span style="color:#660">====================</span><span style="color:#000"> </span><span style="color:#606">Finding</span><span style="color:#000"> </span><span style="color:#606">OpenMPI</span><span style="color:#000"> </span><span style="color:#008">from</span><span style="color:#000"> system paths </span><span style="color:#660">====================</span><span style="color:#000"><br>path to mpirun </span><span style="color:#008">is</span><span style="color:#000"> </span><span style="color:#660">/</span><span style="color:#000">usr</span><span style="color:#660">/</span><span style="color:#000">bin</span><span style="color:#660">/</span><span style="color:#000">mpirun<br>path to mpicc </span><span style="color:#008">is</span><span style="color:#000"> </span><span style="color:#660">/</span><span style="color:#000">usr</span><span style="color:#660">/</span><span style="color:#000">bin</span><span style="color:#660">/</span><span style="color:#000">mpicc<br>path to mpif90 </span><span style="color:#008">is</span><span style="color:#000"> </span><span style="color:#660">/</span><span style="color:#000">usr</span><span style="color:#660">/</span><span style="color:#000">bin</span><span style="color:#660">/</span><span style="color:#000">mpif90<br>path to mpic</span><span style="color:#660">++</span><span style="color:#000"> </span><span style="color:#008">is</span><span style="color:#000"> </span><span style="color:#660">/</span><span style="color:#000">usr</span><span style="color:#660">/</span><span style="color:#000">bin</span><span style="color:#660">/</span><span style="color:#000">mpic</span><span style="color:#660">++</span><span style="color:#000"><br></span><span style="color:#606">Step</span><span style="color:#000"> openmpi took </span><span style="color:#066">0.00</span><span style="color:#000"> seconds</span><span style="color:#660">.</span><span style="color:#000"><br></span><span style="color:#606">Step</span><span style="color:#000"> reflapack took </span><span style="color:#066">0.00</span><span style="color:#000"> seconds</span><span style="color:#660">.</span><span style="color:#000"><br></span><span style="color:#606">Step</span><span style="color:#000"> openblas took </span><span style="color:#066">0.00</span><span style="color:#000"> seconds</span><span style="color:#660">.</span><span style="color:#000"><br><br></span></div></code></div><br>To circumvent the build problems, I tried installing binary packages for fftw3, libxc, libint, etc. from the Ubuntu repositories. But if I run make it seems that the /include directories are not set properly:</div><div><br></div><div> <div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div><span style="color:#660">>></span><span style="color:#000"> make ARCH</span><span style="color:#660">=</span><span style="color:#606">Linux</span><span style="color:#660">-</span><span style="color:#000">x86</span><span style="color:#660">-</span><span style="color:#066">64</span><span style="color:#660">-</span><span style="color:#000">gfortran version</span><span style="color:#660">=</span><span style="color:#080">'sopt ssmp popt'</span><span style="color:#000"><br></span><span style="color:#606">Discovering</span><span style="color:#000"> programs </span><span style="color:#660">...</span><span style="color:#000"><br></span><span style="color:#606">Removing</span><span style="color:#000"> stale archives </span><span style="color:#008">for</span><span style="color:#000"> sopt </span><span style="color:#660">...</span><span style="color:#000"><br></span><span style="color:#606">Resolving</span><span style="color:#000"> dependencies </span><span style="color:#008">for</span><span style="color:#000"> sopt </span><span style="color:#660">...</span><span style="color:#000"><br>make </span><span style="color:#660">-</span><span style="color:#000">C </span><span style="color:#660">/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">ryan</span><span style="color:#660">/</span><span style="color:#000">anaconda3</span><span style="color:#660">/</span><span style="color:#000">envs</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">code</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">7.1</span><span style="color:#660">/</span><span style="color:#000">exts</span><span style="color:#660">/</span><span style="color:#000">dbcsr </span><span style="color:#660">\</span><span style="color:#000"><br> INCLUDEMAKE</span><span style="color:#660">=</span><span style="color:#080">/home/</span><span style="color:#000">ryan</span><span style="color:#660">/</span><span style="color:#000">anaconda3</span><span style="color:#660">/</span><span style="color:#000">envs</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">code</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">7.1</span><span style="color:#660">/</span><span style="color:#000">arch</span><span style="color:#660">/</span><span style="color:#606">Linux</span><span style="color:#660">-</span><span style="color:#000">x86</span><span style="color:#660">-</span><span style="color:#066">64</span><span style="color:#660">-</span><span style="color:#000">gfortran</span><span style="color:#660">.</span><span style="color:#000">sopt </span><span style="color:#660">\</span><span style="color:#000"><br> LIBDIR</span><span style="color:#660">=</span><span style="color:#080">/home/</span><span style="color:#000">ryan</span><span style="color:#660">/</span><span style="color:#000">anaconda3</span><span style="color:#660">/</span><span style="color:#000">envs</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">code</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">7.1</span><span style="color:#660">/</span><span style="color:#000">lib</span><span style="color:#660">/</span><span style="color:#606">Linux</span><span style="color:#660">-</span><span style="color:#000">x86</span><span style="color:#660">-</span><span style="color:#066">64</span><span style="color:#660">-</span><span style="color:#000">gfortran</span><span style="color:#660">/</span><span style="color:#000">sopt</span><span style="color:#660">/</span><span style="color:#000">exts</span><span style="color:#660">/</span><span style="color:#000">dbcsr </span><span style="color:#660">\</span><span style="color:#000"><br> OBJDIR</span><span style="color:#660">=</span><span style="color:#080">/home/</span><span style="color:#000">ryan</span><span style="color:#660">/</span><span style="color:#000">anaconda3</span><span style="color:#660">/</span><span style="color:#000">envs</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">code</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">7.1</span><span style="color:#660">/</span><span style="color:#000">obj</span><span style="color:#660">/</span><span style="color:#606">Linux</span><span style="color:#660">-</span><span style="color:#000">x86</span><span style="color:#660">-</span><span style="color:#066">64</span><span style="color:#660">-</span><span style="color:#000">gfortran</span><span style="color:#660">/</span><span style="color:#000">sopt</span><span style="color:#660">/</span><span style="color:#000">exts</span><span style="color:#660">/</span><span style="color:#000">dbcsr </span><span style="color:#660">\</span><span style="color:#000"><br> FYPPEXE</span><span style="color:#660">=</span><span style="color:#080">/home/</span><span style="color:#000">ryan</span><span style="color:#660">/</span><span style="color:#000">anaconda3</span><span style="color:#660">/</span><span style="color:#000">envs</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">code</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">7.1</span><span style="color:#660">/</span><span style="color:#000">tools</span><span style="color:#660">/</span><span style="color:#000">build_utils</span><span style="color:#660">/</span><span style="color:#000">fypp<br></span><span style="color:#606">Removing</span><span style="color:#000"> stale archives </span><span style="color:#660">...</span><span style="color:#000"><br></span><span style="color:#606">Resolving</span><span style="color:#000"> dependencies </span><span style="color:#660">...</span><span style="color:#000"><br></span><span style="color:#660">/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">ryan</span><span style="color:#660">/</span><span style="color:#000">anaconda3</span><span style="color:#660">/</span><span style="color:#000">envs</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">code</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">7.1</span><span style="color:#660">/</span><span style="color:#000">tools</span><span style="color:#660">/</span><span style="color:#000">build_utils</span><span style="color:#660">/</span><span style="color:#000">fypp </span><span style="color:#660">-</span><span style="color:#000">n </span><span style="color:#660">/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">ryan</span><span style="color:#660">/</span><span style="color:#000">anaconda3</span><span style="color:#660">/</span><span style="color:#000">envs</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">code</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">7.1</span><span style="color:#660">/</span><span style="color:#000">exts</span><span style="color:#660">/</span><span style="color:#000">dbcsr</span><span style="color:#660">/</span><span style="color:#000">src</span><span style="color:#660">/</span><span style="color:#008">base</span><span style="color:#660">/</span><span style="color:#000">dbcsr_kinds</span><span style="color:#660">.</span><span style="color:#000">F dbcsr_kinds</span><span style="color:#660">.</span><span style="color:#000">F90<br>gfortran </span><span style="color:#660">-</span><span style="color:#000">c </span><span style="color:#660">-</span><span style="color:#000">O2 </span><span style="color:#660">-</span><span style="color:#000">g </span><span style="color:#660">-</span><span style="color:#000">mtune</span><span style="color:#660">=</span><span style="color:#008">native</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">D__FFTW3 </span><span style="color:#660">-</span><span style="color:#000">D__LIBINT </span><span style="color:#660">-</span><span style="color:#000">D__LIBXC </span><span style="color:#660">-</span><span style="color:#000">D__LIBXSMM </span><span style="color:#660">-</span><span style="color:#000">D__SPGLIB </span><span style="color:#660">-</span><span style="color:#000">ffree</span><span style="color:#660">-</span><span style="color:#000">form </span><span style="color:#660">-</span><span style="color:#000">ffree</span><span style="color:#660">-</span><span style="color:#000">line</span><span style="color:#660">-</span><span style="color:#000">length</span><span style="color:#660">-</span><span style="color:#000">none </span><span style="color:#660">-</span><span style="color:#000">ftree</span><span style="color:#660">-</span><span style="color:#000">vectorize </span><span style="color:#660">-</span><span style="color:#000">funroll</span><span style="color:#660">-</span><span style="color:#000">loops </span><span style="color:#660">-</span><span style="color:#000">std</span><span style="color:#660">=</span><span style="color:#000">f2008 </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#660">/</span><span style="color:#000">fftw</span><span style="color:#660">/</span><span style="color:#066">3.3</span><span style="color:#660">/</span><span style="color:#000">include </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#660">/</span><span style="color:#000">libint</span><span style="color:#660">/</span><span style="color:#066">2.6</span><span style="color:#660">.</span><span style="color:#066">0</span><span style="color:#660">-</span><span style="color:#000">lmax</span><span style="color:#660">-</span><span style="color:#066">6</span><span style="color:#660">/</span><span style="color:#000">include </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#660">/</span><span style="color:#000">libxc</span><span style="color:#660">/</span><span style="color:#066">4.3</span><span style="color:#660">.</span><span style="color:#066">4</span><span style="color:#660">/</span><span style="color:#000">include </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#660">/</span><span style="color:#000">libxsmm</span><span style="color:#660">/</span><span style="color:#066">1.14</span><span style="color:#660">/</span><span style="color:#000">include </span><span style="color:#660">-</span><span style="color:#000">D__SHORT_FILE__</span><span style="color:#660">=</span><span style="color:#080">"\"dbcsr_kinds.F\""</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#080">'/home/ryan/anaconda3/envs/cp2k-2/code/cp2k-7.1/exts/dbcsr/src/base/'</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#080">'/home/ryan/anaconda3/envs/cp2k-2/code/cp2k-7.1/exts/dbcsr/src'</span><span style="color:#000"> dbcsr_kinds</span><span style="color:#660">.</span><span style="color:#000">F90<br>f951</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Warning</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Nonexistent</span><span style="color:#000"> include directory </span><span style="color:#080">'/fftw/3.3/include'</span><span style="color:#000"> </span><span style="color:#660">[-</span><span style="color:#606">Wmissing</span><span style="color:#660">-</span><span style="color:#000">include</span><span style="color:#660">-</span><span style="color:#000">dirs</span><span style="color:#660">]</span><span style="color:#000"><br>f951</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Warning</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Nonexistent</span><span style="color:#000"> include directory </span><span style="color:#080">'/libint/2.6.0-lmax-6/include'</span><span style="color:#000"> </span><span style="color:#660">[-</span><span style="color:#606">Wmissing</span><span style="color:#660">-</span><span style="color:#000">include</span><span style="color:#660">-</span><span style="color:#000">dirs</span><span style="color:#660">]</span><span style="color:#000"><br>f951</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Warning</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Nonexistent</span><span style="color:#000"> include directory </span><span style="color:#080">'/libxc/4.3.4/include'</span><span style="color:#000"> </span><span style="color:#660">[-</span><span style="color:#606">Wmissing</span><span style="color:#660">-</span><span style="color:#000">include</span><span style="color:#660">-</span><span style="color:#000">dirs</span><span style="color:#660">]</span><span style="color:#000"><br>f951</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Warning</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Nonexistent</span><span style="color:#000"> include directory </span><span style="color:#080">'/libxsmm/1.14/include'</span><span style="color:#000"> </span><span style="color:#660">[-</span><span style="color:#606">Wmissing</span><span style="color:#660">-</span><span style="color:#000">include</span><span style="color:#660">-</span><span style="color:#000">dirs</span><span style="color:#660">]</span><span style="color:#000"><br></span><span style="color:#660">/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">ryan</span><span style="color:#660">/</span><span style="color:#000">anaconda3</span><span style="color:#660">/</span><span style="color:#000">envs</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">code</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">7.1</span><span style="color:#660">/</span><span style="color:#000">tools</span><span style="color:#660">/</span><span style="color:#000">build_utils</span><span style="color:#660">/</span><span style="color:#000">fypp </span><span style="color:#660">-</span><span style="color:#000">n </span><span style="color:#660">/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">ryan</span><span style="color:#660">/</span><span style="color:#000">anaconda3</span><span style="color:#660">/</span><span style="color:#000">envs</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">code</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">7.1</span><span style="color:#660">/</span><span style="color:#000">exts</span><span style="color:#660">/</span><span style="color:#000">dbcsr</span><span style="color:#660">/</span><span style="color:#000">src</span><span style="color:#660">/</span><span style="color:#008">base</span><span style="color:#660">/</span><span style="color:#000">dbcsr_machine_internal</span><span style="color:#660">.</span><span style="color:#000">F dbcsr_machine_internal</span><span style="color:#660">.</span><span style="color:#000">F90<br>gfortran </span><span style="color:#660">-</span><span style="color:#000">c </span><span style="color:#660">-</span><span style="color:#000">O2 </span><span style="color:#660">-</span><span style="color:#000">g </span><span style="color:#660">-</span><span style="color:#000">mtune</span><span style="color:#660">=</span><span style="color:#008">native</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">D__FFTW3 </span><span style="color:#660">-</span><span style="color:#000">D__LIBINT </span><span style="color:#660">-</span><span style="color:#000">D__LIBXC </span><span style="color:#660">-</span><span style="color:#000">D__LIBXSMM </span><span style="color:#660">-</span><span style="color:#000">D__SPGLIB </span><span style="color:#660">-</span><span style="color:#000">ffree</span><span style="color:#660">-</span><span style="color:#000">form </span><span style="color:#660">-</span><span style="color:#000">ffree</span><span style="color:#660">-</span><span style="color:#000">line</span><span style="color:#660">-</span><span style="color:#000">length</span><span style="color:#660">-</span><span style="color:#000">none </span><span style="color:#660">-</span><span style="color:#000">ftree</span><span style="color:#660">-</span><span style="color:#000">vectorize </span><span style="color:#660">-</span><span style="color:#000">funroll</span><span style="color:#660">-</span><span style="color:#000">loops </span><span style="color:#660">-</span><span style="color:#000">std</span><span style="color:#660">=</span><span style="color:#000">f2008 </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#660">/</span><span style="color:#000">fftw</span><span style="color:#660">/</span><span style="color:#066">3.3</span><span style="color:#660">/</span><span style="color:#000">include </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#660">/</span><span style="color:#000">libint</span><span style="color:#660">/</span><span style="color:#066">2.6</span><span style="color:#660">.</span><span style="color:#066">0</span><span style="color:#660">-</span><span style="color:#000">lmax</span><span style="color:#660">-</span><span style="color:#066">6</span><span style="color:#660">/</span><span style="color:#000">include </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#660">/</span><span style="color:#000">libxc</span><span style="color:#660">/</span><span style="color:#066">4.3</span><span style="color:#660">.</span><span style="color:#066">4</span><span style="color:#660">/</span><span style="color:#000">include </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#660">/</span><span style="color:#000">libxsmm</span><span style="color:#660">/</span><span style="color:#066">1.14</span><span style="color:#660">/</span><span style="color:#000">include </span><span style="color:#660">-</span><span style="color:#000">D__SHORT_FILE__</span><span style="color:#660">=</span><span style="color:#080">"\"dbcsr_machine_internal.F\""</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#080">'/home/ryan/anaconda3/envs/cp2k-2/code/cp2k-7.1/exts/dbcsr/src/base/'</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#080">'/home/ryan/anaconda3/envs/cp2k-2/code/cp2k-7.1/exts/dbcsr/src'</span><span style="color:#000"> dbcsr_machine_internal</span><span style="color:#660">.</span><span style="color:#000">F90<br>f951</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Warning</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Nonexistent</span><span style="color:#000"> include directory </span><span style="color:#080">'/fftw/3.3/include'</span><span style="color:#000"> </span><span style="color:#660">[-</span><span style="color:#606">Wmissing</span><span style="color:#660">-</span><span style="color:#000">include</span><span style="color:#660">-</span><span style="color:#000">dirs</span><span style="color:#660">]</span><span style="color:#000"><br>f951</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Warning</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Nonexistent</span><span style="color:#000"> include directory </span><span style="color:#080">'/libint/2.6.0-lmax-6/include'</span><span style="color:#000"> </span><span style="color:#660">[-</span><span style="color:#606">Wmissing</span><span style="color:#660">-</span><span style="color:#000">include</span><span style="color:#660">-</span><span style="color:#000">dirs</span><span style="color:#660">]</span><span style="color:#000"><br>f951</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Warning</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Nonexistent</span><span style="color:#000"> include directory </span><span style="color:#080">'/libxc/4.3.4/include'</span><span style="color:#000"> </span><span style="color:#660">[-</span><span style="color:#606">Wmissing</span><span style="color:#660">-</span><span style="color:#000">include</span><span style="color:#660">-</span><span style="color:#000">dirs</span><span style="color:#660">]</span><span style="color:#000"><br>f951</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Warning</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Nonexistent</span><span style="color:#000"> include directory </span><span style="color:#080">'/libxsmm/1.14/include'</span><span style="color:#000"> </span><span style="color:#660">[-</span><span style="color:#606">Wmissing</span><span style="color:#660">-</span><span style="color:#000">include</span><span style="color:#660">-</span><span style="color:#000">dirs</span><span style="color:#660">]</span><span style="color:#000"><br></span><span style="color:#660">/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">ryan</span><span style="color:#660">/</span><span style="color:#000">anaconda3</span><span style="color:#660">/</span><span style="color:#000">envs</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">code</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">7.1</span><span style="color:#660">/</span><span style="color:#000">tools</span><span style="color:#660">/</span><span style="color:#000">build_utils</span><span style="color:#660">/</span><span style="color:#000">fypp </span><span style="color:#660">-</span><span style="color:#000">n </span><span style="color:#660">/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">ryan</span><span style="color:#660">/</span><span style="color:#000">anaconda3</span><span style="color:#660">/</span><span style="color:#000">envs</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">code</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">7.1</span><span style="color:#660">/</span><span style="color:#000">exts</span><span style="color:#660">/</span><span style="color:#000">dbcsr</span><span style="color:#660">/</span><span style="color:#000">src</span><span style="color:#660">/</span><span style="color:#008">base</span><span style="color:#660">/</span><span style="color:#000">dbcsr_machine</span><span style="color:#660">.</span><span style="color:#000">F dbcsr_machine</span><span style="color:#660">.</span><span style="color:#000">F90<br>gfortran </span><span style="color:#660">-</span><span style="color:#000">c </span><span style="color:#660">-</span><span style="color:#000">O2 </span><span style="color:#660">-</span><span style="color:#000">g </span><span style="color:#660">-</span><span style="color:#000">mtune</span><span style="color:#660">=</span><span style="color:#008">native</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">D__FFTW3 </span><span style="color:#660">-</span><span style="color:#000">D__LIBINT </span><span style="color:#660">-</span><span style="color:#000">D__LIBXC </span><span style="color:#660">-</span><span style="color:#000">D__LIBXSMM </span><span style="color:#660">-</span><span style="color:#000">D__SPGLIB </span><span style="color:#660">-</span><span style="color:#000">ffree</span><span style="color:#660">-</span><span style="color:#000">form </span><span style="color:#660">-</span><span style="color:#000">ffree</span><span style="color:#660">-</span><span style="color:#000">line</span><span style="color:#660">-</span><span style="color:#000">length</span><span style="color:#660">-</span><span style="color:#000">none </span><span style="color:#660">-</span><span style="color:#000">ftree</span><span style="color:#660">-</span><span style="color:#000">vectorize </span><span style="color:#660">-</span><span style="color:#000">funroll</span><span style="color:#660">-</span><span style="color:#000">loops </span><span style="color:#660">-</span><span style="color:#000">std</span><span style="color:#660">=</span><span style="color:#000">f2008 </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#660">/</span><span style="color:#000">fftw</span><span style="color:#660">/</span><span style="color:#066">3.3</span><span style="color:#660">/</span><span style="color:#000">include </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#660">/</span><span style="color:#000">libint</span><span style="color:#660">/</span><span style="color:#066">2.6</span><span style="color:#660">.</span><span style="color:#066">0</span><span style="color:#660">-</span><span style="color:#000">lmax</span><span style="color:#660">-</span><span style="color:#066">6</span><span style="color:#660">/</span><span style="color:#000">include </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#660">/</span><span style="color:#000">libxc</span><span style="color:#660">/</span><span style="color:#066">4.3</span><span style="color:#660">.</span><span style="color:#066">4</span><span style="color:#660">/</span><span style="color:#000">include </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#660">/</span><span style="color:#000">libxsmm</span><span style="color:#660">/</span><span style="color:#066">1.14</span><span style="color:#660">/</span><span style="color:#000">include </span><span style="color:#660">-</span><span style="color:#000">D__SHORT_FILE__</span><span style="color:#660">=</span><span style="color:#080">"\"dbcsr_machine.F\""</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#080">'/home/ryan/anaconda3/envs/cp2k-2/code/cp2k-7.1/exts/dbcsr/src/base/'</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#080">'/home/ryan/anaconda3/envs/cp2k-2/code/cp2k-7.1/exts/dbcsr/src'</span><span style="color:#000"> dbcsr_machine</span><span style="color:#660">.</span><span style="color:#000">F90<br>f951</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Warning</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Nonexistent</span><span style="color:#000"> include directory </span><span style="color:#080">'/fftw/3.3/include'</span><span style="color:#000"> </span><span style="color:#660">[-</span><span style="color:#606">Wmissing</span><span style="color:#660">-</span><span style="color:#000">include</span><span style="color:#660">-</span><span style="color:#000">dirs</span><span style="color:#660">]</span><span style="color:#000"><br>f951</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Warning</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Nonexistent</span><span style="color:#000"> include directory </span><span style="color:#080">'/libint/2.6.0-lmax-6/include'</span><span style="color:#000"> </span><span style="color:#660">[-</span><span style="color:#606">Wmissing</span><span style="color:#660">-</span><span style="color:#000">include</span><span style="color:#660">-</span><span style="color:#000">dirs</span><span style="color:#660">]</span><span style="color:#000"><br>f951</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Warning</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Nonexistent</span><span style="color:#000"> include directory </span><span style="color:#080">'/libxc/4.3.4/include'</span><span style="color:#000"> </span><span style="color:#660">[-</span><span style="color:#606">Wmissing</span><span style="color:#660">-</span><span style="color:#000">include</span><span style="color:#660">-</span><span style="color:#000">dirs</span><span style="color:#660">]</span><span style="color:#000"><br>f951</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Warning</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Nonexistent</span><span style="color:#000"> include directory </span><span style="color:#080">'/libxsmm/1.14/include'</span><span style="color:#000"> </span><span style="color:#660">[-</span><span style="color:#606">Wmissing</span><span style="color:#660">-</span><span style="color:#000">include</span><span style="color:#660">-</span><span style="color:#000">dirs</span><span style="color:#660">]</span><span style="color:#000"><br>dbcsr_machine</span><span style="color:#660">.</span><span style="color:#000">F90</span><span style="color:#660">:</span><span style="color:#066">62</span><span style="color:#660">:</span><span style="color:#066">10</span><span style="color:#660">:</span><span style="color:#000"><br><br> </span><span style="color:#800">#if defined(__LIBXSMM)</span><span style="color:#000"><br> </span><span style="color:#066">1</span><span style="color:#000"><br></span><span style="color:#606">Fatal</span><span style="color:#000"> </span><span style="color:#606">Error</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#606">Can</span><span style="color:#080">'t open module file '</span><span style="color:#000">libxsmm</span><span style="color:#660">.</span><span style="color:#000">mod</span><span style="color:#080">' for reading at (1): No such file or directory<br>compilation terminated.<br>/home/ryan/anaconda3/envs/cp2k-2/code/cp2k-7.1/exts/dbcsr/Makefile:428: recipe for target '</span><span style="color:#000">dbcsr_machine</span><span style="color:#660">.</span><span style="color:#000">o</span><span style="color:#080">' failed<br>make[4]: *** [dbcsr_machine.o] Error 1<br>Makefile:129: recipe for target '</span><span style="color:#000">libdbcsr</span><span style="color:#080">' failed<br>make[3]: *** [libdbcsr] Error 2<br>/home/ryan/anaconda3/envs/cp2k-2/code/cp2k-7.1/exts/Makefile.inc:16: recipe for target '</span><span style="color:#000">dbcsr</span><span style="color:#080">' failed<br>make[2]: *** [dbcsr] Error 2<br>/home/ryan/anaconda3/envs/cp2k-2/code/cp2k-7.1/Makefile:123: recipe for target '</span><span style="color:#000">sopt</span><span style="color:#080">' failed<br>make[1]: *** [sopt] Error 2<br>Makefile:118: recipe for target '</span><span style="color:#000">all</span><span style="color:#080">' failed<br>make: *** [all] Error 2</span></div></code></div><br>How can I make sure the toolchain script and/or build system recognize system-installed libraries? Thanks in advance for your assistance!<br><br></div><div><br></div></div>
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