<div dir="ltr"><font face="georgia, serif">I'm sorry for the unclear explanation above. I have been trying to compile CP2K with the two compiler(GNU and Intel) separately. But none of </font><div><font face="georgia, serif">them make it. I'm using the cluster of our laboratory and some settings on it may lead to some problem. So I came here for some help.</font></div><div><font face="georgia, serif">I'll do as you suggested, thank you !</font></div><div><br>在 2018年4月8日星期日 UTC+8下午3:20:57，Alfio Lazzaro写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">I'm confused... You are not using Intel compiler, you are using GNU?<div>Anyway, you should use the MPI wrapper for the compilation, i.e.</div><div><br></div><div>FC = mpif90</div><div>LD = mpif90</div><div><br></div><div>Alfio</div><div><br></div><div><br>Il giorno sabato 7 aprile 2018 13:52:30 UTC+2, Tianshu Jiang in Beijing ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><font face="georgia, serif">Hi, Alfio, </font><div><font face="georgia, serif"><br></font><div><font face="georgia, serif">This error </font></div><div><font face="georgia, serif"><br></font></div><div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px;word-wrap:break-word"><code><div><span style="color:#000">ld</span><span style="color:#660">:</span><span style="color:#000"> skipping incompatible </span><span style="color:#660">/</span><span style="color:#000">share</span><span style="color:#660">/</span><span style="color:#000">soft</span><span style="color:#660">/</span><span style="color:#000">intel_2017</span><span style="color:#660">/</span><span style="color:#000">compile<wbr>rs_and_libraries_2017</span><span style="color:#660">.</span><span style="color:#066">1.132</span><span style="color:#660">/</span><span style="color:#000">li<wbr>nux</span><span style="color:#660">/</span><span style="color:#000">mpi</span><span style="color:#660">/</span><span style="color:#000">mic</span><span style="color:#660">/</span><span style="color:#000">lib</span><span style="color:#660">/</span><span style="color:#000">libmpifort</span><span style="color:#660">.</span><span style="color:#000">a </span><span style="color:#008">when</span><span style="color:#000"> searching </span><span style="color:#008">for</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">lmpifort<br>ld</span><span style="color:#660">:</span><span style="color:#000"> cannot find </span><span style="color:#660">-</span><span style="color:#000">lmpifort<br>ld</span><span style="color:#660">:</span><span style="color:#000"> skipping incompatible </span><span style="color:#660">/</span><span style="color:#000">share</span><span style="color:#660">/</span><span style="color:#000">soft</span><span style="color:#660">/</span><span style="color:#000">intel_2017</span><span style="color:#660">/</span><span style="color:#000">compile<wbr>rs_and_libraries_2017</span><span style="color:#660">.</span><span style="color:#066">1.132</span><span style="color:#660">/</span><span style="color:#000">li<wbr>nux</span><span style="color:#660">/</span><span style="color:#000">mpi</span><span style="color:#660">/</span><span style="color:#000">mic</span><span style="color:#660">/</span><span style="color:#000">lib</span><span style="color:#660">/</span><span style="color:#000">debug_mt</span><span style="color:#660">/</span><span style="color:#000">libmp<wbr>i</span><span style="color:#660">.</span><span style="color:#000">so </span><span style="color:#008">when</span><span style="color:#000"> searching </span><span style="color:#008">for</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">lmpi<br>ld</span><span style="color:#660">:</span><span style="color:#000"> skipping incompatible </span><span style="color:#660">/</span><span style="color:#000">share</span><span style="color:#660">/</span><span style="color:#000">soft</span><span style="color:#660">/</span><span style="color:#000">intel_2017</span><span style="color:#660">/</span><span style="color:#000">compile<wbr>rs_and_libraries_2017</span><span style="color:#660">.</span><span style="color:#066">1.132</span><span style="color:#660">/</span><span style="color:#000">li<wbr>nux</span><span style="color:#660">/</span><span style="color:#000">mpi</span><span style="color:#660">/</span><span style="color:#000">mic</span><span style="color:#660">/</span><span style="color:#000">lib</span><span style="color:#660">/</span><span style="color:#000">debug_mt</span><span style="color:#660">/</span><span style="color:#000">libmp<wbr>i</span><span style="color:#660">.</span><span style="color:#000">a </span><span style="color:#008">when</span><span style="color:#000"> searching </span><span style="color:#008">for</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">lmpi<br>ld</span><span style="color:#660">:</span><span style="color:#000"> skipping incompatible </span><span style="color:#660">/</span><span style="color:#000">share</span><span style="color:#660">/</span><span style="color:#000">soft</span><span style="color:#660">/</span><span style="color:#000">intel_2017</span><span style="color:#660">/</span><span style="color:#000">compile<wbr>rs_and_libraries_2017</span><span style="color:#660">.</span><span style="color:#066">1.132</span><span style="color:#660">/</span><span style="color:#000">li<wbr>nux</span><span style="color:#660">/</span><span style="color:#000">mpi</span><span style="color:#660">/</span><span style="color:#000">mic</span><span style="color:#660">/</span><span style="color:#000">lib</span><span style="color:#660">/</span><span style="color:#000">libmpi</span><span style="color:#660">.</span><span style="color:#000">so </span><span style="color:#008">when</span><span style="color:#000"> searching </span><span style="color:#008">for</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">lmpi<br>ld</span><span style="color:#660">:</span><span style="color:#000"> skipping incompatible </span><span style="color:#660">/</span><span style="color:#000">share</span><span style="color:#660">/</span><span style="color:#000">soft</span><span style="color:#660">/</span><span style="color:#000">intel_2017</span><span style="color:#660">/</span><span style="color:#000">compile<wbr>rs_and_libraries_2017</span><span style="color:#660">.</span><span style="color:#066">1.132</span><span style="color:#660">/</span><span style="color:#000">li<wbr>nux</span><span style="color:#660">/</span><span style="color:#000">mpi</span><span style="color:#660">/</span><span style="color:#000">mic</span><span style="color:#660">/</span><span style="color:#000">lib</span><span style="color:#660">/</span><span style="color:#000">libmpi</span><span style="color:#660">.</span><span style="color:#000">a </span><span style="color:#008">when</span><span style="color:#000"> searching </span><span style="color:#008">for</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">lmpi<br>ld</span><span style="color:#660">:</span><span style="color:#000"> cannot find </span><span style="color:#660">-</span><span style="color:#000">lmpi<br>ld</span><span style="color:#660">:</span><span style="color:#000"> skipping incompatible </span><span style="color:#660">/</span><span style="color:#000">share</span><span style="color:#660">/</span><span style="color:#000">soft</span><span style="color:#660">/</span><span style="color:#000">intel_2017</span><span style="color:#660">/</span><span style="color:#000">compile<wbr>rs_and_libraries_2017</span><span style="color:#660">.</span><span style="color:#066">1.132</span><span style="color:#660">/</span><span style="color:#000">li<wbr>nux</span><span style="color:#660">/</span><span style="color:#000">mpi</span><span style="color:#660">/</span><span style="color:#000">mic</span><span style="color:#660">/</span><span style="color:#000">lib</span><span style="color:#660">/</span><span style="color:#000">libmpigi</span><span style="color:#660">.</span><span style="color:#000">a </span><span style="color:#008">when</span><span style="color:#000"> searching </span><span style="color:#008">for</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">lmpigi<br>ld</span><span style="color:#660">:</span><span style="color:#000"> cannot find </span><span style="color:#660">-</span><span style="color:#000">lmpigi<br>make</span><span style="color:#660">[</span><span style="color:#066">3</span><span style="color:#660">]:</span><span style="color:#000"> </span><span style="color:#660">***</span><span style="color:#000"> </span><span style="color:#660">[</span><span style="color:#080">/share/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">intel_<wbr>cp2k</span><span style="color:#660">/</span><span style="color:#000">exe</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"><wbr>/</span><span style="color:#000">graph</span><span style="color:#660">.</span><span style="color:#000">psmp</span><span style="color:#660">]</span><span style="color:#000"> </span><span style="color:#606">Error</span><span style="color:#000"> </span><span style="color:#066">1</span><span style="color:#000"><br>make</span><span style="color:#660">[</span><span style="color:#066">3</span><span style="color:#660">]:</span><span style="color:#000"> </span><span style="color:#660">***</span><span style="color:#000"> </span><span style="color:#606">Waiting</span><span style="color:#000"> </span><span style="color:#008">for</span><span style="color:#000"> unfinished jobs</span><span style="color:#660">....</span><span style="color:#000"><br>make</span><span style="color:#660">[</span><span style="color:#066">2</span><span style="color:#660">]:</span><span style="color:#000"> </span><span style="color:#660">***</span><span style="color:#000"> </span><span style="color:#660">[</span><span style="color:#000">all</span><span style="color:#660">]</span><span style="color:#000"> </span><span style="color:#606">Error</span><span style="color:#000"> </span><span style="color:#066">2</span><span style="color:#000"><br>make</span><span style="color:#660">[</span><span style="color:#066">1</span><span style="color:#660">]:</span><span style="color:#000"> </span><span style="color:#660">***</span><span style="color:#000"> </span><span style="color:#660">[</span><span style="color:#000">psmp</span><span style="color:#660">]</span><span style="color:#000"> </span><span style="color:#606">Error</span><span style="color:#000"> </span><span style="color:#066">2</span><span style="color:#000"><br>make</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#660">***</span><span style="color:#000"> </span><span style="color:#660">[</span><span style="color:#000">all</span><span style="color:#660">]</span><span style="color:#000"> </span><span style="color:#606">Error</span><span style="color:#000"> </span><span style="color:#066">2</span></div></code></div><div><font face="georgia, serif"><br></font></div></div><div><br></div><div><font face="georgia, serif">is related the version of Intel compiler ? The mismatching version of cp2k and Intel compiler lead  to the final</font><span style="font-family:georgia,serif"> </span><span style="font-family:georgia,serif">incompatible</span><span style="font-family:georgia,serif"> </span><span style="font-family:georgia,serif">error?</span></div><div><span style="font-family:georgia,serif">By the way, if I make cp2k using GNU's compiler, my arch file is as follows</span></div><div><span style="font-family:georgia,serif"><br></span></div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px;word-wrap:break-word"><code><div><span style="color:#800"># Tested with: GFortran 4.9.2, MPICH 3.1, LAPACK 3.5.0, ScaLAPACK 2.0.2</span><span style="color:#000"><br>CC         </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#080">/soft/</span><span style="color:#000">gcc</span><span style="color:#660">-</span><span style="color:#066">6.4</span><span style="color:#660">.</span><span style="color:#066">0</span><span style="color:#660">/</span><span style="color:#000">bin</span><span style="color:#660">/</span><span style="color:#000">gcc<br>CPP        </span><span style="color:#660">=</span><span style="color:#000"><br>FC         </span><span style="color:#660">=</span><span style="color:#000"> gfortran<br>LD         </span><span style="color:#660">=</span><span style="color:#000"> gfortran<br>AR         </span><span style="color:#660">=</span><span style="color:#000"> ar </span><span style="color:#660">-</span><span style="color:#000">r<br>ACML_INC   </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#080">/share/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">4.1</span><span style="color:#660">/</span><span style="color:#000"><wbr>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">acml_<wbr>install</span><span style="color:#660">/</span><span style="color:#000">gfortran64</span><span style="color:#660">/</span><span style="color:#000">include<br>ACML_LIB   </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#080">/share/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">4.1</span><span style="color:#660">/</span><span style="color:#000"><wbr>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">acml_<wbr>install</span><span style="color:#660">/</span><span style="color:#000">gfortran64</span><span style="color:#660">/</span><span style="color:#000">lib<br>FFTW_INC   </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#080">/share/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">4.1</span><span style="color:#660">/</span><span style="color:#000"><wbr>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<wbr>.3</span><span style="color:#660">.</span><span style="color:#066">4</span><span style="color:#660">/</span><span style="color:#000">include<br>FFTW_LIB   </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#080">/share/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">4.1</span><span style="color:#660">/</span><span style="color:#000"><wbr>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<wbr>.3</span><span style="color:#660">.</span><span style="color:#066">4</span><span style="color:#660">/</span><span style="color:#000">lib<br>LIBINT_INC </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#080">/share/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">4.1</span><span style="color:#660">/</span><span style="color:#000"><wbr>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">libint</span><span style="color:#660"><wbr>-</span><span style="color:#066">1.1</span><span style="color:#660">.</span><span style="color:#066">4</span><span style="color:#660">/</span><span style="color:#000">include<br>LIBINT_LIB </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#080">/share/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">4.1</span><span style="color:#660">/</span><span style="color:#000"><wbr>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">libint</span><span style="color:#660"><wbr>-</span><span style="color:#066">1.1</span><span style="color:#660">.</span><span style="color:#066">4</span><span style="color:#660">/</span><span style="color:#000">lib<br>LIBXC_INC  </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#080">/share/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">4.1</span><span style="color:#660">/</span><span style="color:#000"><wbr>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">libxc</span><span style="color:#660">/</span><span style="color:#000"><wbr>include<br>LIBXC_LIB  </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#080">/share/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">4.1</span><span style="color:#660">/</span><span style="color:#000"><wbr>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">libxc</span><span style="color:#660">/</span><span style="color:#000"><wbr>lib<br>DFLAGS     </span><span style="color:#660">=</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__LIBXC2 </span><span style="color:#660">-</span><span style="color:#000">D__MPI_VERSION</span><span style="color:#660">=</span><span style="color:#066">3</span><span style="color:#660">\</span><span style="color:#000"><br>             </span><span style="color:#660">-</span><span style="color:#000">D__LIBINT_MAX_AM</span><span style="color:#660">=</span><span style="color:#066">7</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">D__LIBDERIV_MAX_AM1</span><span style="color:#660">=</span><span style="color:#066">6</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">D__MAX_CONTR</span><span style="color:#660">=</span><span style="color:#066">4</span><span style="color:#660">\</span><span style="color:#000"><br>             </span><span style="color:#660">-</span><span style="color:#000">D__parallel </span><span style="color:#660">-</span><span style="color:#000">D__SCALAPACK<br>CPPFLAGS   </span><span style="color:#660">=</span><span style="color:#000"><br>FCFLAGS    </span><span style="color:#660">=</span><span style="color:#000"> $</span><span style="color:#660">(</span><span style="color:#000">DFLAGS</span><span style="color:#660">)</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">O2 </span><span style="color:#660">-</span><span style="color:#000">ffast</span><span style="color:#660">-</span><span style="color:#000">math </span><span style="color:#660">-</span><span style="color:#000">ffree</span><span style="color:#660">-</span><span style="color:#000">form </span><span style="color:#660">-</span><span style="color:#000">ffree</span><span style="color:#660">-</span><span style="color:#000">line</span><span style="color:#660">-</span><span style="color:#000">length</span><span style="color:#660">-</span><span style="color:#000">none</span><span style="color:#660">\</span><span style="color:#000"><br>             </span><span style="color:#660">-</span><span style="color:#000">fopenmp </span><span style="color:#660">-</span><span style="color:#000">ftree</span><span style="color:#660">-</span><span style="color:#000">vectorize </span><span style="color:#660">-</span><span style="color:#000">funroll</span><span style="color:#660">-</span><span style="color:#000">loops</span><span style="color:#660">\</span><span style="color:#000"><br>             </span><span style="color:#660">-</span><span style="color:#000">mtune</span><span style="color:#660">=</span><span style="color:#008">native</span><span style="color:#660">\</span><span style="color:#000"><br>             </span><span style="color:#660">-</span><span style="color:#000">I$</span><span style="color:#660">(</span><span style="color:#000">ACML_INC</span><span style="color:#660">)</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">I$</span><span style="color:#660">(</span><span style="color:#000">FFTW_INC</span><span style="color:#660">)</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">I$</span><span style="color:#660">(</span><span style="color:#000">LIBINT_INC</span><span style="color:#660">)</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">I$</span><span style="color:#660">(</span><span style="color:#000">LIBXC_INC</span><span style="color:#660">)</span><span style="color:#000"><br>LDFLAGS    </span><span style="color:#660">=</span><span style="color:#000"> $</span><span style="color:#660">(</span><span style="color:#000">FCFLAGS</span><span style="color:#660">)</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#008">static</span><span style="color:#660">-</span><span style="color:#000">libgfortran<br>LIBS       </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#080">/share/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">4.1</span><span style="color:#660">/</span><span style="color:#000"><wbr>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">libsca<wbr>lapack</span><span style="color:#660">.</span><span style="color:#000">a</span><span style="color:#660">\</span><span style="color:#000"><br>             </span><span style="color:#660">/</span><span style="color:#000">share</span><span style="color:#660">/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">cp2k</span><span style="color:#660">-</span><span style="color:#066">4.1</span><span style="color:#660"><wbr>/</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">acml</span><span style="color:#660">-</span><span style="color:#066"><wbr>5.3</span><span style="color:#660">.</span><span style="color:#066">1</span><span style="color:#660">/</span><span style="color:#000">gfortran64</span><span style="color:#660">/</span><span style="color:#000">lib</span><span style="color:#660">/</span><span style="color:#000">libacml</span><span style="color:#660">.</span><span style="color:#000">a</span><span style="color:#660"><wbr>\</span><span style="color:#000"><br>             $</span><span style="color:#660">(</span><span style="color:#000">FFTW_LIB</span><span style="color:#660">)/</span><span style="color:#000">libfftw3</span><span style="color:#660">.</span><span style="color:#000">a</span><span style="color:#660">\</span><span style="color:#000"><br>             $</span><span style="color:#660">(</span><span style="color:#000">FFTW_LIB</span><span style="color:#660">)/</span><span style="color:#000">libfftw3_threads</span><span style="color:#660">.</span><span style="color:#000"><wbr>a</span><span style="color:#660">\</span><span style="color:#000"><br>             $</span><span style="color:#660">(</span><span style="color:#000">LIBXC_LIB</span><span style="color:#660">)/</span><span style="color:#000">libxcf90</span><span style="color:#660">.</span><span style="color:#000">a</span><span style="color:#660">\</span><span style="color:#000"><br>             $</span><span style="color:#660">(</span><span style="color:#000">LIBXC_LIB</span><span style="color:#660">)/</span><span style="color:#000">libxc</span><span style="color:#660">.</span><span style="color:#000">a</span><span style="color:#660">\</span><span style="color:#000"><br><br>             $</span><span style="color:#660">(</span><span style="color:#000">LIBINT_LIB</span><span style="color:#660">)/</span><span style="color:#000">libderiv</span><span style="color:#660">.</span><span style="color:#000">a</span><span style="color:#660">\</span><span style="color:#000"><br>             $</span><span style="color:#660">(</span><span style="color:#000">LIBINT_LIB</span><span style="color:#660">)/</span><span style="color:#000">libint</span><span style="color:#660">.</span><span style="color:#000">a</span></div></code></div><div><font face="georgia, serif"><div><br></div></font></div><div><span style="font-family:georgia,serif">The version of my GNU compiler is 6.4.0.</span></div><div><span style="font-family:georgia,serif">Does there exists some obvious error in this arch file ?</span></div><div><span style="font-family:georgia,serif">Thanks for your patience!</span></div><div><span style="font-family:georgia,serif"><br></span></div><font face="georgia, serif">在 2018年4月7日星期六 UTC+8下午2:06:17，Alfio Lazzaro写道：</font><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><font face="georgia, serif">Note that Intel 17.0.1 is not supported (see <a href="https://www.cp2k.org/dev:compiler_support" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fdev%3Acompiler_support\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHq7WVu4QkGpDyG7P2tzgPChzf4YQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fdev%3Acompiler_support\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHq7WVu4QkGpDyG7P2tzgPChzf4YQ';return true;">https://www.cp2k.org/dev:<wbr>compiler_support</a> ). Make sure that your CP2K installation goes through the regtest (<a href="https://www.cp2k.org/dev:regtesting" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fdev%3Aregtesting\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNG1cOJGd_1hhwVDqInibboNBS5zMw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fdev%3Aregtesting\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNG1cOJGd_1hhwVDqInibboNBS5zMw';return true;">https://www.cp2k.org/<wbr>dev:regtesting</a> ).</font><div><font face="georgia, serif"><br></font></div><div><font face="georgia, serif">Alfio<br></font><div><font face="georgia, serif"><br></font></div><div><font face="georgia, serif"><br></font></div><div><font face="georgia, serif"><br>Il giorno venerdì 6 aprile 2018 14:11:57 UTC+2, Tianshu Jiang in Beijing ha scritto:</font><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><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.<wbr>psmp and Linux-x86-64-intel-mic.<wbr>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><font face="georgia, serif"><br><br></font></div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px;word-wrap:break-word"><code><div><font face="georgia, serif"><span style="color:#000">mpiifort </span><span style="color:#660">-</span><span style="color:#000">c </span><span style="color:#660">-</span><span style="color:#000">D__MKL </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__LIBXC2 </span><span style="color:#660">-</span><span style="color:#000">D__MPI_VERSION</span><span style="color:#660">=</span><span style="color:#066">3</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">D__LIBINT_MAX_AM</span><span style="color:#660">=</span><span style="color:#066">7</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">D__LIBDERIV_MAX_AM1</span><span style="color:#660">=</span><span style="color:#066">6</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">D__MAX_CONTR</span><span style="color:#660">=</span><span style="color:#066">4</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">D__parallel </span><span style="color:#660">-</span><span style="color:#000">D__SCALAPACK </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">traceback </span><span style="color:#660">-</span><span style="color:#000">fpp </span><span style="color:#660">-</span><span style="color:#000">free </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#660">/</span><span style="color:#000">soft</span><span style="color:#660">/</span><span style="color:#000">intel_2017</span><span style="color:#660">/</span><span style="color:#000">compilers_<wbr>and_libraries_2017</span><span style="color:#660">/</span><span style="color:#000">linux</span><span style="color:#660">/</span><span style="color:#000">mkl</span><span style="color:#660">/</span><span style="color:#000">i<wbr>nclude </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#660">/</span><span style="color:#000">soft</span><span style="color:#660">/</span><span style="color:#000">intel_2017</span><span style="color:#660">/</span><span style="color:#000">compilers_<wbr>and_libraries_2017</span><span style="color:#660">/</span><span style="color:#000">linux</span><span style="color:#660">/</span><span style="color:#000">mkl</span><span style="color:#660">/</span><span style="color:#000">i<wbr>nclude</span><span style="color:#660">/</span><span style="color:#000">fftw </span><span style="color:#660">-</span><span style="color:#000">I</span><span style="color:#660">/</span><span style="color:#000">share</span><span style="color:#660">/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">intel_<wbr>cp2k</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">l<wbr>ibint</span><span style="color:#660">-</span><span style="color:#066">1.1</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">share</span><span style="color:#660">/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">intel_<wbr>cp2k</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">l<wbr>ibxc</span><span style="color:#660">-</span><span style="color:#066">2.2</span><span style="color:#660">.</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">include </span><span style="color:#660">-</span><span style="color:#000">D__COMPILE_ARCH</span><span style="color:#660">=</span><span style="color:#080">"\"Linux-x86-<wbr>64-gfortran\""</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">D__COMPILE_DATE</span><span style="color:#660">=</span><span style="color:#080">"\"Fri Apr  6 19:45:36 CST 2018\""</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">D__COMPILE_HOST</span><span style="color:#660">=</span><span style="color:#080">"\"ln02\""</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">D__COMPILE_REVISION</span><span style="color:#660">=</span><span style="color:#080">"\"svn:<wbr>17462\""</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">D__DATA_DIR</span><span style="color:#660">=</span><span style="color:#080">"\"/share/home/<wbr>tshjiang/intel_cp2k/data\""</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">D__SHORT_FILE__</span><span style="color:#660">=</span><span style="color:#080">"\"eri_mme/<wbr>eri_mme_lattice_summation.F\""</span><span style="color:#000"> </span><span style="color:#660">/</span><span style="color:#000">share</span><span style="color:#660">/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">intel_<wbr>cp2k</span><span style="color:#660">/</span><span style="color:#000">src</span><span style="color:#660">/</span><span style="color:#000">eri_mme</span><span style="color:#660">/</span><span style="color:#000">eri_mme_<wbr>lattice_summation</span><span style="color:#660">.</span><span style="color:#000">F<br>ld</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#008">group</span><span style="color:#000"> ended before it began </span><span style="color:#660">(--</span><span style="color:#000">help </span><span style="color:#008">for</span><span style="color:#000"> usage</span><span style="color:#660">)</span><span style="color:#000"><br>make</span><span style="color:#660">[</span><span style="color:#066">3</span><span style="color:#660">]:</span><span style="color:#000"> </span><span style="color:#660">***</span><span style="color:#000"> </span><span style="color:#660">[</span><span style="color:#080">/share/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">intel_<wbr>cp2k</span><span style="color:#660">/</span><span style="color:#000">exe</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"><wbr>/</span><span style="color:#000">graph</span><span style="color:#660">.</span><span style="color:#000">psmp</span><span style="color:#660">]</span><span style="color:#000"> </span><span style="color:#606">Error</span><span style="color:#000"> </span><span style="color:#066">1</span><span style="color:#000"><br>make</span><span style="color:#660">[</span><span style="color:#066">3</span><span style="color:#660">]:</span><span style="color:#000"> </span><span style="color:#660">***</span><span style="color:#000"> </span><span style="color:#606">Waiting</span><span style="color:#000"> </span><span style="color:#008">for</span><span style="color:#000"> unfinished jobs</span><span style="color:#660">....</span><span style="color:#000"><br>make</span><span style="color:#660">[</span><span style="color:#066">2</span><span style="color:#660">]:</span><span style="color:#000"> </span><span style="color:#660">***</span><span style="color:#000"> </span><span style="color:#660">[</span><span style="color:#000">all</span><span style="color:#660">]</span><span style="color:#000"> </span><span style="color:#606">Error</span><span style="color:#000"> </span><span style="color:#066">2</span><span style="color:#000"><br>make</span><span style="color:#660">[</span><span style="color:#066">1</span><span style="color:#660">]:</span><span style="color:#000"> </span><span style="color:#660">***</span><span style="color:#000"> </span><span style="color:#660">[</span><span style="color:#000">psmp</span><span style="color:#660">]</span><span style="color:#000"> </span><span style="color:#606">Error</span><span style="color:#000"> </span><span style="color:#066">2</span><span style="color:#000"><br>make</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#660">***</span><span style="color:#000"> </span><span style="color:#660">[</span><span style="color:#000">all</span><span style="color:#660">]</span><span style="color:#000"> </span><span style="color:#606">Error</span><span style="color:#000"> <br><br></span></font></div></code></div><div><font face="georgia, serif"><br><br></font></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><font face="georgia, serif"><br></font></div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px;word-wrap:break-word"><code><div><font face="georgia, serif"><span style="color:#000">make </span><span style="color:#660">-</span><span style="color:#000">j </span><span style="color:#066">8</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 VERSION</span><span style="color:#660">=</span><span style="color:#000">psmp</span></font></div></code></div><font face="georgia, serif"><br></font></div><div><font face="georgia, serif" size="4">the arch file looks like</font></div><div><font face="georgia, serif"><br></font></div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px;word-wrap:break-word"><code><div><font face="georgia, serif"><span style="color:#800"># Tested with: GFortran 4.9.2, MPICH 3.1, LAPACK 3.5.0, ScaLAPACK 2.0.2</span><span style="color:#000"><br>CC         </span><span style="color:#660">=</span><span style="color:#000"> icc<br>CPP        </span><span style="color:#660">=</span><span style="color:#000"><br>FC         </span><span style="color:#660">=</span><span style="color:#000"> mpiifort<br>LD         </span><span style="color:#660">=</span><span style="color:#000"> mpiifort<br>AR         </span><span style="color:#660">=</span><span style="color:#000"> ar </span><span style="color:#660">-</span><span style="color:#000">r<br><br>LIBINT_INC </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#080">/share/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">intel_<wbr>cp2k</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">l<wbr>ibint</span><span style="color:#660">-</span><span style="color:#066">1.1</span><span style="color:#660">.</span><span style="color:#066">4</span><span style="color:#660">/</span><span style="color:#000">include<br><br>LIBINT_LIB </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#080">/share/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">intel_<wbr>cp2k</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">l<wbr>ibint</span><span style="color:#660">-</span><span style="color:#066">1.1</span><span style="color:#660">.</span><span style="color:#066">4</span><span style="color:#660">/</span><span style="color:#000">lib<br>LIBXC_INC  </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#080">/share/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">intel_<wbr>cp2k</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">l<wbr>ibxc</span><span style="color:#660">-</span><span style="color:#066">2.2</span><span style="color:#660">.</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">include<br>LIBXC_LIB  </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#080">/share/</span><span style="color:#000">home</span><span style="color:#660">/</span><span style="color:#000">tshjiang</span><span style="color:#660">/</span><span style="color:#000">intel_<wbr>cp2k</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">l<wbr>ibxc</span><span style="color:#660">-</span><span style="color:#066">2.2</span><span style="color:#660">.</span><span style="color:#066">2</span><span style="color:#660">/</span><span style="color:#000">lib<br>DFLAGS     </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">D__MKL </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__LIBXC2 </span><span style="color:#660">-</span><span style="color:#000">D__MPI_VERSION</span><span style="color:#660">=</span><span style="color:#066">3</span><span style="color:#660">\</span><span style="color:#000"><br>             </span><span style="color:#660">-</span><span style="color:#000">D__LIBINT_MAX_AM</span><span style="color:#660">=</span><span style="color:#066">7</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">D__LIBDERIV_MAX_AM1</span><span style="color:#660">=</span><span style="color:#066">6</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">D__MAX_CONTR</span><span style="color:#660">=</span><span style="color:#066">4</span><span style="color:#660">\</span><span style="color:#000"><br>             </span><span style="color:#660">-</span><span style="color:#000">D__parallel </span><span style="color:#660">-</span><span style="color:#000">D__SCALAPACK<br>CFLAGS     </span><span style="color:#660">=</span><span style="color:#000"> $</span><span style="color:#660">(</span><span style="color:#000">DFLAGS</span><span style="color:#660">)</span><span style="color:#000"><br>CPPFLAGS   </span><span style="color:#660">=</span><span style="color:#000"><br>MKLROOT    </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#080">/soft/</span><span style="color:#000">intel_2017</span><span style="color:#660">/</span><span style="color:#000">compilers_<wbr>and_libraries_2017</span><span style="color:#660">/</span><span style="color:#000">linux</span><span style="color:#660">/</span><span style="color:#000">mkl<br>FCFLAGS    </span><span style="color:#660">=</span><span style="color:#000"> $</span><span style="color:#660">(</span><span style="color:#000">DFLAGS</span><span style="color:#660">)</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">O2 </span><span style="color:#660">-</span><span style="color:#000">g </span><span style="color:#660">-</span><span style="color:#000">traceback </span><span style="color:#660">-</span><span style="color:#000">fpp </span><span style="color:#660">-</span><span style="color:#000">free </span><span style="color:#660">\</span><span style="color:#000"><br>             </span><span style="color:#660">-</span><span style="color:#000">I$</span><span style="color:#660">(</span><span style="color:#000">MKLROOT</span><span style="color:#660">)/</span><span style="color:#000">include </span><span style="color:#660">-</span><span style="color:#000">I$</span><span style="color:#660">(</span><span style="color:#000">MKLROOT</span><span style="color:#660">)/</span><span style="color:#000">include</span><span style="color:#660">/</span><span style="color:#000">fftw </span><span style="color:#660">-</span><span style="color:#000">I$</span><span style="color:#660">(</span><span style="color:#000">LIBINT_INC</span><span style="color:#660">)</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">I$</span><span style="color:#660">(</span><span style="color:#000">LIBXC_INC</span><span style="color:#660">)</span><span style="color:#000"><br>FCFLAGS2   </span><span style="color:#660">=</span><span style="color:#000"> $</span><span style="color:#660">(</span><span style="color:#000">DFLAGS</span><span style="color:#660">)</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">O0 </span><span style="color:#660">-</span><span style="color:#000">g </span><span style="color:#660">-</span><span style="color:#000">traceback </span><span style="color:#660">-</span><span style="color:#000">fpp </span><span style="color:#660">-</span><span style="color:#000">free </span><span style="color:#660">\</span><span style="color:#000"><br>             </span><span style="color:#660">-</span><span style="color:#000">I$</span><span style="color:#660">(</span><span style="color:#000">MKLROOT</span><span style="color:#660">)/</span><span style="color:#000">include </span><span style="color:#660">-</span><span style="color:#000">I$</span><span style="color:#660">(</span><span style="color:#000">MKLROOT</span><span style="color:#660">)/</span><span style="color:#000">include</span><span style="color:#660">/</span><span style="color:#000">fftw </span><span style="color:#660">-</span><span style="color:#000">I$</span><span style="color:#660">(</span><span style="color:#000">LIBINT_INC</span><span style="color:#660">)</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">I$</span><span style="color:#660">(</span><span style="color:#000">LIBXC_INC</span><span style="color:#660">)</span><span style="color:#000"><br>LDFLAGS    </span><span style="color:#660">=</span><span style="color:#000"> $</span><span style="color:#660">(</span><span style="color:#000">FCFLAGS</span><span style="color:#660">)</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#008">static</span><span style="color:#660">-</span><span style="color:#000">intel<br>LDFLAGS_C  </span><span style="color:#660">=</span><span style="color:#000"> $</span><span style="color:#660">(</span><span style="color:#000">FCFLAGS</span><span style="color:#660">)</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#008">static</span><span style="color:#660">-</span><span style="color:#000">intel </span><span style="color:#660">-</span><span style="color:#000">nofor_main<br>LIBS       </span><span style="color:#660">=</span><span style="color:#000"> $</span><span style="color:#660">(</span><span style="color:#000">MKLROOT</span><span style="color:#660">)/</span><span style="color:#000">lib</span><span style="color:#660">/</span><span style="color:#000">intel64</span><span style="color:#660">/</span><span style="color:#000">libmkl_<wbr>scalapack_lp64</span><span style="color:#660">.</span><span style="color:#000">a </span><span style="color:#660">\</span><span style="color:#000"><br>             </span><span style="color:#660">-</span><span style="color:#000">WI</span><span style="color:#660">,--</span><span style="color:#000">start</span><span style="color:#660">-</span><span style="color:#008">group</span><span style="color:#000"> $</span><span style="color:#660">(</span><span style="color:#000">MKLROOT</span><span style="color:#660">)/</span><span style="color:#000">lib</span><span style="color:#660">/</span><span style="color:#000">intel64</span><span style="color:#660">/</span><span style="color:#000">libmkl_<wbr>intel_lp64</span><span style="color:#660">.</span><span style="color:#000">a </span><span style="color:#660">\</span><span style="color:#000"><br>             $</span><span style="color:#660">(</span><span style="color:#000">MKLROOT</span><span style="color:#660">)/</span><span style="color:#000">lib</span><span style="color:#660">/</span><span style="color:#000">intel64</span><span style="color:#660">/</span><span style="color:#000">libmkl<wbr>_sequential</span><span style="color:#660">.</span><span style="color:#000">a </span><span style="color:#660">\</span><span style="color:#000"><br>             $</span><span style="color:#660">(</span><span style="color:#000">MKLROOT</span><span style="color:#660">)/</span><span style="color:#000">lib</span><span style="color:#660">/</span><span style="color:#000">intel64</span><span style="color:#660">/</span><span style="color:#000">libmkl<wbr>_core</span><span style="color:#660">.</span><span style="color:#000">a </span><span style="color:#660">\</span><span style="color:#000"><br>             $</span><span style="color:#660">(</span><span style="color:#000">MKLROOT</span><span style="color:#660">)/</span><span style="color:#000">lib</span><span style="color:#660">/</span><span style="color:#000">intel64</span><span style="color:#660">/</span><span style="color:#000">libmkl<wbr>_blacs_intelmpi_lp64</span><span style="color:#660">.</span><span style="color:#000">a </span><span style="color:#660">-</span><span style="color:#606">Wl</span><span style="color:#660">,--</span><span style="color:#008">end</span><span style="color:#660">-</span><span style="color:#008">group</span><span style="color:#000"> </span><span style="color:#660">\</span><span style="color:#000"><br>             </span><span style="color:#660">-</span><span style="color:#000">lpthread </span><span style="color:#660">-</span><span style="color:#000">lm </span><span style="color:#660">\</span><span style="color:#000"><br>             </span><span style="color:#660">-</span><span style="color:#000">L$</span><span style="color:#660">(</span><span style="color:#000">LIBXC_LIB</span><span style="color:#660">)</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">lxcf90 </span><span style="color:#660">-</span><span style="color:#000">lxc </span><span style="color:#660">\</span><span style="color:#000"><br>             $</span><span style="color:#660">(</span><span style="color:#000">LIBINT_LIB</span><span style="color:#660">)/</span><span style="color:#000">libderiv</span><span style="color:#660">.</span><span style="color:#000">a </span><span style="color:#660">\</span><span style="color:#000"><br>             $</span><span style="color:#660">(</span><span style="color:#000">LIBINT_LIB</span><span style="color:#660">)/</span><span style="color:#000">libint</span><span style="color:#660">.</span><span style="color:#000">a </span><span style="color:#660">-</span><span style="color:#000">lstdc</span><span style="color:#660">++</span><span style="color:#000"><br>mp2_optimize_ri_basis</span><span style="color:#660">.</span><span style="color:#000">o</span><span style="color:#660">:</span><span style="color:#000">mp2_<wbr>optimize_ri_basis</span><span style="color:#660">.</span><span style="color:#000">F<br>        $</span><span style="color:#660">(</span><span style="color:#000">FC</span><span style="color:#660">)</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">c $</span><span style="color:#660">(</span><span style="color:#000">FCFLAGS2</span><span style="color:#660">)</span><span style="color:#000"> $</span><span style="color:#660"><</span><span style="color:#000"><br>hfx_contraction_methods</span><span style="color:#660">.</span><span style="color:#000">o</span><span style="color:#660">:</span><span style="color:#000">hfx_<wbr>contraction_methods</span><span style="color:#660">.</span><span style="color:#000">F<br>        $</span><span style="color:#660">(</span><span style="color:#000">FC</span><span style="color:#660">)</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#000">c $</span><span style="color:#660">(</span><span style="color:#000">FCFLAGS2</span><span style="color:#660">)</span><span style="color:#000"> $</span><span style="color:#660"><</span></font></div></code></div><div style="background-color:rgb(255,255,255)"><div><font face="georgia, serif"><br></font></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><font face="georgia, serif"><br></font></div><div><font face="georgia, serif"><br></font></div></div><div><font face="georgia, serif"><br></font></div><div><br></div></div></blockquote></div></div></div></blockquote></div></div></div></blockquote></div></div></blockquote></div></div>