<div dir="ltr"><div>Hi all</div><div><br></div>I've encountered several problem with CP2K compilation (trunk-rev-15402, popt) with Intel Compiler/MPI/MKL (icc/ifort 14.0.2 : mpi 4.1 Update 2 : mkl 11.1.2)<div><div><br></div><div>First my "out of the box" arch file (libint is 1.1.4, libxc 2.0.1):</div> <br><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><div class="prettyprint" style="border: 1px solid rgb(187, 187, 187); word-wrap: break-word; background-color: rgb(250, 250, 250);"><code class="prettyprint"><div class="subprettyprint"><span style="color: #000;" class="styled-by-prettify">CC </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> mpiicc<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"> xiar </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">r<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__INTEL </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">D__FFTSG </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__BLACS </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">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<br>CPPFLAGS </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"><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">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">O3 </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">axAVX </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">xSSE4</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #066;" class="styled-by-prettify">2</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">heap</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">arrays </span><span style="color: #066;" class="styled-by-prettify">64</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">funroll</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">loops </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<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">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">O1 </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">axAVX </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">xSSE4</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #066;" class="styled-by-prettify">2</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">heap</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">arrays </span><span style="color: #066;" class="styled-by-prettify">64</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">fpp </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">free<br>LDFLAGS </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> $</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">FCFLAGS</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"><br>LIBS </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">L$</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #000;" class="styled-by-prettify">MKL_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: #606;" class="styled-by-prettify">Wl</span><span style="color: #660;" class="styled-by-prettify">,-</span><span style="color: #000;" class="styled-by-prettify">rpath</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">MKL_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"><br> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">lmkl_scalapack_lp64 </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">lmkl_blacs_intelmpi_lp64 </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">lmkl_intel_lp64 </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">lmkl_sequential </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">lmkl_core </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">FFTW_LIB</span><span style="color: #660;" class="styled-by-prettify">)/</span><span style="color: #000;" class="styled-by-prettify">libfftw3xf_intel</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">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">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"> </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">LIBXC_LIB</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: #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">lpthread </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">lm<br>OBJECTS_ARCHITECTURE </span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify"> machine_intel</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">o<br>graphcon</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"> graphcon</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></span><span style="color: #800;" class="styled-by-prettify"># In order to avoid segv when HF exchange for example</span><span style="color: #000;" class="styled-by-prettify"><br>qs_vxc_atom</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"> qs_vxc_atom</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><br></blockquote><div>We are calling it test-O3 </div><div> </div><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"></blockquote></blockquote></blockquote><div>
<p class="p2">
</p><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;">Number of FAILED tests 56<br>Number of <span class="s1">WRONG</span> tests 18<br>Number of CORRECT tests 2559<br>Number of NEW tests 16<br>Total number of tests 2649<br>GREPME 56 18 2559 16 2649 X</blockquote><div><br></div><div>Most failed are regtesting Fist (regtest (-5)(-12)(-pol)(-6)(-15)(-1-3)(-4)(-1-2)(-2)(-8)(-9)(-11) (and /QS/regtest-ot/H2-BECKE-MD.inp, QMMM/SE/regtest/ mol_CSVR_gen*.inp,QMMM/SE/regtest_2/water_g3x3_excl_*m.inp)</div>
<p class="p2">
</p><p class="p1"><br></p><p class="p1">If I do the same with -O2 instead of -O3 (test-O2)</p><p class="p1"><br></p><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;">Number of FAILED tests 0<br>Number of <span class="s1">WRONG</span> tests 17<br>Number of CORRECT tests 2616<br>Number of NEW tests 16<br>Total number of tests 2649<br>GREPME 0 17 2616 16 2649 X</blockquote><p class="p1">
</p><p class="p1"><br></p><p class="p1">So I assume some files has to be compiled with -O1 (on top of the two ones with -O1) -> Fail segfault</p><p class="p1">And 10 errors are "unacceptable" (greater than one order : rel error 1e-13 tolerence is 1-14 is considered it ok, but not 1e-12)</p><p class="p1"><br></p><p class="p1">and -O1 instead of -O3 (test-O1)</p><p class="p1"><br></p><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;">Number of FAILED tests 0<br>Number of <span class="s1">WRONG</span> tests 81<br>Number of CORRECT tests 2568<br>Number of NEW tests 0<br>Total number of tests 2649<br>GREPME 0 81 2568 0 2649 X</blockquote><p class="p1">
</p><p class="p1"><br></p><p class="p1">More wrong (9 are "unacceptable" but different from -O2)</p><p class="p1"><br></p><p class="p1"><br></p><p class="p1">Also I've tried the -O2 on all, and -O1 on two files : (as hinted by Iain Bethune in https://groups.google.com/forum/#!searchin/cp2k/intel$20$20after$3A2014$2F01$2F01/cp2k/YZ3gVI-6Au0/uJZC8QKSzxUJ) (test-IB)</p><p class="p1"><br></p><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;">Number of FAILED tests 166<br>Number of <span class="s1">WRONG</span> tests 16<br>Number of CORRECT tests 2467<br>Number of NEW tests 0<br>Total number of tests 2649<br>GREPME 166 16 2467 0 2649 X</blockquote><p class="p1">
</p><p class="p1"><br></p><p class="p1">This setup is wrose thant the previous -O2/-O1 files. I assume this was only valid for 2.5.1 as in the post.</p><p class="p1"><br></p><p class="p1">And also using the Arch files from (http://support.euforia-project.eu/phi/popt/regtest-arch, but without <span style="color: rgb(0, 0, 0); white-space: pre-wrap;">-D__HAS_smm_dnn -D__HAS_LIBGRID) (test-EPCC)</span></p><p class="p1"><br></p><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;">Number of FAILED tests 159<br>Number of <span class="s1">WRONG</span> tests 38<br>Number of CORRECT tests 2436<br>Number of NEW tests 16<br>Total number of tests 2649<br>GREPME 159 38 2436 16 2649 X</blockquote><p class="p1">
</p><p class="p1"><br></p><p class="p1">Lots more of failed: influence of LIBGRID/smm_dnn ? Or maybe the files compiled in -O1 aren't showed. Or since it's ins't the same compiler (XE 2015 vs XE 2013)</p><p class="p1"><br></p><p class="p1"><br></p><p class="p1">So I have some questions (first goal is no FAILED test while maintaining the best speed (-O1 is clearly slower, but maybe the diff -O3 vs -O2 is next to nothing, our cluster is small so we need to push it to the limit so we went for -O3 first))</p><p class="p1"><br></p><p class="p1">-Is something wrong in our arch file ?</p><p class="p1">-Someone managed to compile in -O3 (or -O2) with some files in -O1 (I deduced graphcon.F and qs_vxc_atom.F must be compiled -O1, but maybe other, or some in -O2) with intel compiler 2013 (14.0.x versions) and no big errors ?</p><p class="p1">-O2 vs -O3 ?</p><p class="p1">-What can I do to see what's wrong in FAILED/segfault, -traceback -g, but I what do I look for ? (I'm no expert !) or also what 'file.F' are included in each regtest if it's possible to know easily for now ?</p><p class="p1"><br></p><p class="p1">-Also I noticed big errors being different from -O3/-O2/-O1 (the 3 first arch I used), and since that can I assume there is nothing wrong with libint/libxc/mkl, just -Oflags ? :</p><p class="p1"><br></p><p class="p1">-O3 + -O1 on graphcon.F and qs_vxc_atom.F (test -O3)</p><p class="p1">NEB/regtest-1/2gly_EB-NEB.inp.out </p><p class="p1"></p><p class="p1">NEB/regtest-2/2gly_DIIS-SM.inp.out </p><p class="p1"></p><p class="p1">NEB/regtest-2/2gly_DIIS-DNEB.inp.out</p><p class="p1"></p><p class="p1">NEB/regtest-2/2gly_DIIS-NEB.inp.out </p><p class="p1">relative error : 2e-02 > numerical tolerance = 8e-12/-11/-13</p>
<p class="p1">Fist/regtest-3/water_2_TS_CG.inp.out <br></p><p class="p1">
</p><p class="p1">
</p><p class="p1">relative error : 2.21900214e-06 > numerical tolerance = 1.0E-14</p><p class="p1">QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp.out<br></p><p class="p1">
</p><p class="p1">relative error : 6.54370492e-02 > numerical tolerance = 1e-04</p><p class="p1">QS/regtest-almo-2/FH-chain.inp.out<br></p><p class="p1">
</p><p class="p1">relative error : 2.00884032e-10 > numerical tolerance = 1e-13</p><p class="p1">QS/regtest-almo-1/almo-x.inp.out</p><p class="p1"></p><p class="p1">QS/regtest-almo-1/almo-guess.inp.out</p><p class="p1"></p><p class="p1">QS/regtest-almo-1/almo-scf.inp.out </p><p class="p1">
</p><p class="p1"> relative error : 6e-12 > numerical tolerance = 4/7/8e-14</p><p class="p1">SE/regtest-3-4/Al2O3.inp.out</p><p class="p1">
</p><p class="p1"> relative error : 2.51373362e-05 > numerical tolerance = 6e-14</p><p class="p1"><br></p><p class="p1">-O2 + -O1 on graphcon.F and qs_vxc_atom.F (---> Same errors as test-O3) (test -O2)<br></p><p class="p1">
</p><p class="p1">NEB/regtest-1/2gly_EB-NEB.inp.out </p><p class="p1">
</p><p class="p1">NEB/regtest-2/2gly_DIIS-SM.inp.out </p><p class="p1">
</p><p class="p1">NEB/regtest-2/2gly_DIIS-DNEB.inp.out</p><p class="p1">
</p><p class="p1">NEB/regtest-2/2gly_DIIS-NEB.inp.out </p><p class="p1">relative error : 2e-02 > numerical tolerance = 8e-12/-11/-13<br></p><p class="p1">
</p><p class="p1">Fist/regtest-3/water_2_TS_CG.inp.out :</p><p class="p1">relative error : 2.21900214e-06 > numerical tolerance = 1.0E-14<br></p><p class="p1">
</p><p class="p1">QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp.out</p><p class="p1">relative error : 6.54370492e-02 > numerical tolerance = 1e-04<br></p><p class="p1">
</p><p class="p1">QS/regtest-almo-2/FH-chain.inp.out </p><p class="p1">relative error : 2.00884032e-10 > numerical tolerance = 1e-13<br></p><p class="p1">QS/regtest-almo-1/almo-x.inp.out</p><p class="p1"></p><p class="p1">QS/regtest-almo-1/almo-guess.inp.out</p><p class="p1"></p><p class="p1">QS/regtest-almo-1/almo-scf.inp.out </p><p class="p1"></p><p class="p1"> relative error : 6e-12 > numerical tolerance = 4/7/8e-14</p><p class="p1">SE/regtest-3-4/Al2O3.inp.out</p><p class="p1"></p><p class="p1"> relative error : 2.51373362e-05 > numerical tolerance = 6e-14</p><p class="p1"><br></p><p class="p1">-O1 on all (---> Differents errors as test-O3/-O2) (test -O1)</p><p class="p1">
</p><p class="p1">
</p><p class="p1">QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp.out</p><p class="p1">
</p><p class="p1"> relative error : 1.02615640e-09 > numerical tolerance = 1e-12</p><p class="p1">
</p>
<p class="p1">QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp.out :</p><p class="p1">
</p><p class="p1"> relative error : 3.64315287e-07 > numerical tolerance = 1e-12</p><p class="p1">
</p><p class="p1">QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp.out :</p><p class="p1">
</p><p class="p1">
</p><p class="p1"> relative error : 3.99727816e-07 > numerical tolerance = 1e-12</p><p class="p1">
</p><p class="p1">
</p><p class="p1">QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp.out</p><p class="p1">
</p><p class="p1">
</p><p class="p1"> relative error : 1.63406231e-06 > numerical tolerance = 1e-12</p><p class="p1">
</p><p class="p1">QS/regtest-admm-4/MD-1.inp.out</p><p class="p1">
</p><p class="p1">
</p><p class="p1"> relative error : 6.79583221e-11 > numerical tolerance = 7e-13</p><p class="p1">
</p><p class="p1">QS/regtest-admm-4/MD-2_no_OT.inp.out</p><p class="p1">
</p><p class="p1">relative error : 1.05116397e-11 > numerical tolerance = 1.0E-14</p><p class="p1">
</p><p class="p1">Fist/regtest-3/2d_pot.inp.out</p><p class="p1">
</p><p class="p1">relative error : 2.56003763e-01 > numerical tolerance = 5e-06</p><p class="p1">
</p><p class="p1">Fist/regtest-1-2/deca_ala_reftraj.inp.out</p><p class="p1">
</p><p class="p1"> relative error : 5.45234681e-12 > numerical tolerance = 1.0E-14</p><p class="p1">
</p><p class="p1">Fist/regtest-4/H2O-meta-combine.inp.out</p><p class="p1">
</p><p class="p1"> relative error : 2.41671120e-02 > numerical tolerance = 1.0E-14</p><p class="p1"><br></p><p class="p1"><br></p><p class="p1">Any help/hint/info/experience will be well recieved.</p><p class="p1"><br></p><p class="p1">Also we have gcc/gfortran on the cluster. Is intel faster for CP2K or roughly the same as GCC ?</p><p class="p1"><br></p><p class="p1">Thank you for your time if you've read all this !</p><p class="p1"><br></p><p class="p1">Kind regards,</p><p class="p1"><br></p><p class="p1">Rolf David</p><div><br></div></div></div></div>