<div dir="ltr"><font face="georgia, serif" size="4">Dear all, </font><div><font face="georgia, serif" size="4"><br></font></div><div><font face="georgia, serif" size="4">I have been compiling cp2k-4.1 using intel compiler for several days but there is always problems.</font></div><div><font face="georgia, serif" size="4">I edit both Linux-x86-64-gfortran.psmp and Linux-x86-64-intel-mic.psmp file according to the tutorial searched from the internet.</font></div><div><font face="georgia, serif" size="4">But in my latest trial, the beginning is OK, then the error emerge. </font></div><div><font face="georgia, serif" size="4">The compiling environment is on our cluster, the version of Intel compiler is 17.0.1, libint 1.1.4 and libxc 2.2.2.</font></div><div><font face="georgia, serif" size="4">The error information is as follows</font></div><div><br><br></div><div class="prettyprint" style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; word-wrap: break-word;"><code class="prettyprint"><div class="subprettyprint"><span style="color: #000;" class="styled-by-prettify">mpiifort </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">c </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__MKL </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__FFTW3 </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__LIBINT </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__LIBXC2 </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__MPI_VERSION</span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #066;" class="styled-by-prettify">3</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__LIBINT_MAX_AM</span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #066;" class="styled-by-prettify">7</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__LIBDERIV_MAX_AM1</span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #066;" class="styled-by-prettify">6</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__MAX_CONTR</span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__parallel </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__SCALAPACK </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">O2 </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">g </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">traceback </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">fpp </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">free </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">I</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">soft</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">intel_2017</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">compilers_and_libraries_2017</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">linux</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">mkl</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">include </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">I</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">soft</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">intel_2017</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">compilers_and_libraries_2017</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">linux</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">mkl</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">include</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">fftw </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">I</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">share</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">home</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">tshjiang</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">intel_cp2k</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">tools</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">toolchain</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">install</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">libint</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">1.1</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">include </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">I</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">share</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">home</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">tshjiang</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">intel_cp2k</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">tools</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">toolchain</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">install</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">libxc</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">2.2</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #066;" class="styled-by-prettify">2</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">include </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__COMPILE_ARCH</span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #080;" class="styled-by-prettify">"\"Linux-x86-64-gfortran\""</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__COMPILE_DATE</span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #080;" class="styled-by-prettify">"\"Fri Apr  6 19:45:36 CST 2018\""</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__COMPILE_HOST</span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #080;" class="styled-by-prettify">"\"ln02\""</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__COMPILE_REVISION</span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #080;" class="styled-by-prettify">"\"svn:17462\""</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__DATA_DIR</span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #080;" class="styled-by-prettify">"\"/share/home/tshjiang/intel_cp2k/data\""</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__SHORT_FILE__</span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #080;" class="styled-by-prettify">"\"eri_mme/eri_mme_lattice_summation.F\""</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">share</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">home</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">tshjiang</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">intel_cp2k</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">src</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">eri_mme</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">eri_mme_lattice_summation</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">F<br>ld</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #008;" class="styled-by-prettify">group</span><span style="color: #000;" class="styled-by-prettify"> ended before it began </span><span style="color: #660;" class="styled-by-prettify">(--</span><span style="color: #000;" class="styled-by-prettify">help </span><span style="color: #008;" class="styled-by-prettify">for</span><span style="color: #000;" class="styled-by-prettify"> usage</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"><br>make</span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #066;" class="styled-by-prettify">3</span><span style="color: #660;" class="styled-by-prettify">]:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">***</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #080;" class="styled-by-prettify">/share/</span><span style="color: #000;" class="styled-by-prettify">home</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">tshjiang</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">intel_cp2k</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">exe</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #606;" class="styled-by-prettify">Linux</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">x86</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">64</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">gfortran</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">graph</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">psmp</span><span style="color: #660;" class="styled-by-prettify">]</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #606;" class="styled-by-prettify">Error</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">1</span><span style="color: #000;" class="styled-by-prettify"><br>make</span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #066;" class="styled-by-prettify">3</span><span style="color: #660;" class="styled-by-prettify">]:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">***</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #606;" class="styled-by-prettify">Waiting</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #008;" class="styled-by-prettify">for</span><span style="color: #000;" class="styled-by-prettify"> unfinished jobs</span><span style="color: #660;" class="styled-by-prettify">....</span><span style="color: #000;" class="styled-by-prettify"><br>make</span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #066;" class="styled-by-prettify">2</span><span style="color: #660;" class="styled-by-prettify">]:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">***</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #000;" class="styled-by-prettify">all</span><span style="color: #660;" class="styled-by-prettify">]</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #606;" class="styled-by-prettify">Error</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">2</span><span style="color: #000;" class="styled-by-prettify"><br>make</span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #066;" class="styled-by-prettify">1</span><span style="color: #660;" class="styled-by-prettify">]:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">***</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #000;" class="styled-by-prettify">psmp</span><span style="color: #660;" class="styled-by-prettify">]</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #606;" class="styled-by-prettify">Error</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">2</span><span style="color: #000;" class="styled-by-prettify"><br>make</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">***</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #000;" class="styled-by-prettify">all</span><span style="color: #660;" class="styled-by-prettify">]</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #606;" class="styled-by-prettify">Error</span><span style="color: #000;" class="styled-by-prettify"> <br><br></span></div></code></div><div><br><br></div><div><font face="georgia, serif" size="4">I even can not figure out where is the error. The command of make is:</font></div><div><br></div><div><div class="prettyprint" style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; word-wrap: break-word;"><code class="prettyprint"><div class="subprettyprint"><span style="color: #000;" class="styled-by-prettify">make </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">j </span><span style="color: #066;" class="styled-by-prettify">8</span><span style="color: #000;" class="styled-by-prettify"> ARCH</span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #606;" class="styled-by-prettify">Linux</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">x86</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">64</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">gfortran VERSION</span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify">psmp</span></div></code></div><br></div><div><font face="georgia, serif" size="4">the arch file looks like</font></div><div><br></div><div><div class="prettyprint" style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; word-wrap: break-word;"><code class="prettyprint"><div class="subprettyprint"><span style="color: #800;" class="styled-by-prettify"># Tested with: GFortran 4.9.2, MPICH 3.1, LAPACK 3.5.0, ScaLAPACK 2.0.2</span><span style="color: #000;" class="styled-by-prettify"><br>CC         </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> icc<br>CPP        </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"><br>FC         </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> mpiifort<br>LD         </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> mpiifort<br>AR         </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> ar </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">r<br><br>LIBINT_INC </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #080;" class="styled-by-prettify">/share/</span><span style="color: #000;" class="styled-by-prettify">home</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">tshjiang</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">intel_cp2k</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">tools</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">toolchain</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">install</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">libint</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">1.1</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">include<br><br>LIBINT_LIB </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #080;" class="styled-by-prettify">/share/</span><span style="color: #000;" class="styled-by-prettify">home</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">tshjiang</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">intel_cp2k</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">tools</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">toolchain</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">install</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">libint</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">1.1</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">lib<br>LIBXC_INC  </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #080;" class="styled-by-prettify">/share/</span><span style="color: #000;" class="styled-by-prettify">home</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">tshjiang</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">intel_cp2k</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">tools</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">toolchain</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">install</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">libxc</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">2.2</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #066;" class="styled-by-prettify">2</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">include<br>LIBXC_LIB  </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #080;" class="styled-by-prettify">/share/</span><span style="color: #000;" class="styled-by-prettify">home</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">tshjiang</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">intel_cp2k</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">tools</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">toolchain</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">install</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">libxc</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">2.2</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #066;" class="styled-by-prettify">2</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">lib<br>DFLAGS     </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__MKL </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__FFTW3 </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__LIBINT </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__LIBXC2 </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__MPI_VERSION</span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #066;" class="styled-by-prettify">3</span><span style="color: #660;" class="styled-by-prettify">\</span><span style="color: #000;" class="styled-by-prettify"><br>             </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__LIBINT_MAX_AM</span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #066;" class="styled-by-prettify">7</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__LIBDERIV_MAX_AM1</span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #066;" class="styled-by-prettify">6</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__MAX_CONTR</span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #660;" class="styled-by-prettify">\</span><span style="color: #000;" class="styled-by-prettify"><br>             </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__parallel </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__SCALAPACK<br>CFLAGS     </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> $</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">DFLAGS</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"><br>CPPFLAGS   </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"><br>MKLROOT    </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #080;" class="styled-by-prettify">/soft/</span><span style="color: #000;" class="styled-by-prettify">intel_2017</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">compilers_and_libraries_2017</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">linux</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">mkl<br>FCFLAGS    </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> $</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">DFLAGS</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">O2 </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">g </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">traceback </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">fpp </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">free </span><span style="color: #660;" class="styled-by-prettify">\</span><span style="color: #000;" class="styled-by-prettify"><br>             </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">I$</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">MKLROOT</span><span style="color: #660;" class="styled-by-prettify">)/</span><span style="color: #000;" class="styled-by-prettify">include </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">I$</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">MKLROOT</span><span style="color: #660;" class="styled-by-prettify">)/</span><span style="color: #000;" class="styled-by-prettify">include</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">fftw </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">I$</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">LIBINT_INC</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">I$</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">LIBXC_INC</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"><br>FCFLAGS2   </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> $</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">DFLAGS</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">O0 </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">g </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">traceback </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">fpp </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">free </span><span style="color: #660;" class="styled-by-prettify">\</span><span style="color: #000;" class="styled-by-prettify"><br>             </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">I$</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">MKLROOT</span><span style="color: #660;" class="styled-by-prettify">)/</span><span style="color: #000;" class="styled-by-prettify">include </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">I$</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">MKLROOT</span><span style="color: #660;" class="styled-by-prettify">)/</span><span style="color: #000;" class="styled-by-prettify">include</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">fftw </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">I$</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">LIBINT_INC</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">I$</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">LIBXC_INC</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"><br>LDFLAGS    </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> $</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">FCFLAGS</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #008;" class="styled-by-prettify">static</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">intel<br>LDFLAGS_C  </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> $</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">FCFLAGS</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #008;" class="styled-by-prettify">static</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">intel </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">nofor_main<br>LIBS       </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> $</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">MKLROOT</span><span style="color: #660;" class="styled-by-prettify">)/</span><span style="color: #000;" class="styled-by-prettify">lib</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">intel64</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">libmkl_scalapack_lp64</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">a </span><span style="color: #660;" class="styled-by-prettify">\</span><span style="color: #000;" class="styled-by-prettify"><br>             </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">WI</span><span style="color: #660;" class="styled-by-prettify">,--</span><span style="color: #000;" class="styled-by-prettify">start</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #008;" class="styled-by-prettify">group</span><span style="color: #000;" class="styled-by-prettify"> $</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">MKLROOT</span><span style="color: #660;" class="styled-by-prettify">)/</span><span style="color: #000;" class="styled-by-prettify">lib</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">intel64</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">libmkl_intel_lp64</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">a </span><span style="color: #660;" class="styled-by-prettify">\</span><span style="color: #000;" class="styled-by-prettify"><br>             $</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">MKLROOT</span><span style="color: #660;" class="styled-by-prettify">)/</span><span style="color: #000;" class="styled-by-prettify">lib</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">intel64</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">libmkl_sequential</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">a </span><span style="color: #660;" class="styled-by-prettify">\</span><span style="color: #000;" class="styled-by-prettify"><br>             $</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">MKLROOT</span><span style="color: #660;" class="styled-by-prettify">)/</span><span style="color: #000;" class="styled-by-prettify">lib</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">intel64</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">libmkl_core</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">a </span><span style="color: #660;" class="styled-by-prettify">\</span><span style="color: #000;" class="styled-by-prettify"><br>             $</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">MKLROOT</span><span style="color: #660;" class="styled-by-prettify">)/</span><span style="color: #000;" class="styled-by-prettify">lib</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">intel64</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">libmkl_blacs_intelmpi_lp64</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">a </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #606;" class="styled-by-prettify">Wl</span><span style="color: #660;" class="styled-by-prettify">,--</span><span style="color: #008;" class="styled-by-prettify">end</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #008;" class="styled-by-prettify">group</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">\</span><span style="color: #000;" class="styled-by-prettify"><br>             </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">lpthread </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">lm </span><span style="color: #660;" class="styled-by-prettify">\</span><span style="color: #000;" class="styled-by-prettify"><br>             </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">L$</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">LIBXC_LIB</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">lxcf90 </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">lxc </span><span style="color: #660;" class="styled-by-prettify">\</span><span style="color: #000;" class="styled-by-prettify"><br>             $</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">LIBINT_LIB</span><span style="color: #660;" class="styled-by-prettify">)/</span><span style="color: #000;" class="styled-by-prettify">libderiv</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">a </span><span style="color: #660;" class="styled-by-prettify">\</span><span style="color: #000;" class="styled-by-prettify"><br>             $</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">LIBINT_LIB</span><span style="color: #660;" class="styled-by-prettify">)/</span><span style="color: #000;" class="styled-by-prettify">libint</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">a </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">lstdc</span><span style="color: #660;" class="styled-by-prettify">++</span><span style="color: #000;" class="styled-by-prettify"><br>mp2_optimize_ri_basis</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">o</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">mp2_optimize_ri_basis</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">F<br>        $</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">FC</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">c $</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">FCFLAGS2</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"> $</span><span style="color: #660;" class="styled-by-prettify"><</span><span style="color: #000;" class="styled-by-prettify"><br>hfx_contraction_methods</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">o</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">hfx_contraction_methods</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">F<br>        $</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">FC</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">c $</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">FCFLAGS2</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"> $</span><span style="color: #660;" class="styled-by-prettify"><</span></div></code></div><div style="background-color: rgb(255, 255, 255);"><div><br></div></div><div style="background-color: rgb(255, 255, 255);"><font face="georgia, serif" size="4">Can anyone encounter the similar situation and give some advice. </font></div><div style="background-color: rgb(255, 255, 255);"><font face="georgia, serif" size="4">I will be appreciated for your suggestion.</font></div><div><font face="georgia, serif" size="4"><br></font></div><div><br></div><div><br></div></div><div><br></div><div><br></div></div>