<div dir="ltr"><div>If you changed,</div><div><br></div><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"><font color="#004000" face="Arial" style="background-color: transparent;"><span class="styled-by-prettify" style="color: #000;"> </span><span class="styled-by-prettify" style="color: #660;">./</span><span class="styled-by-prettify" style="color: #000;">configure </span><span class="styled-by-prettify" style="color: #660;">--</span><span class="styled-by-prettify" style="color: #000;">prefix</span><span class="styled-by-prettify" style="color: #660;">=</span><span class="styled-by-prettify" style="color: #000;">$</span><span class="styled-by-prettify" style="color: #660;">{</span><span class="styled-by-prettify" style="color: #000;">pkg_install_dir</span><span class="styled-by-prettify" style="color: #660;">}</span><span class="styled-by-prettify" style="color: #000;"> </span><span class="styled-by-prettify" style="color: #660;">\</span><span class="styled-by-prettify" style="color: #000;"><br> </span><span class="styled-by-prettify" style="color: #660;">--</span><span class="styled-by-prettify" style="color: #000;">libdir</span><span class="styled-by-prettify" style="color: #660;">=</span><span class="styled-by-prettify" style="color: #080;">"${pkg_install_dir}/lib"</span><span class="styled-by-prettify" style="color: #000;"> </span><span class="styled-by-prettify" style="color: #660;">\</span><span class="styled-by-prettify" style="color: #000;"><br> </span><span class="styled-by-prettify" style="color: #660;">--</span><span class="styled-by-prettify" style="color: #008;">with</span><span class="styled-by-prettify" style="color: #660;">-</span><span class="styled-by-prettify" style="color: #000;">libint</span><span class="styled-by-prettify" style="color: #660;">-</span><span class="styled-by-prettify" style="color: #000;">max</span><span class="styled-by-prettify" style="color: #660;">-</span><span class="styled-by-prettify" style="color: #000;">am</span><span class="styled-by-prettify" style="color: #660;">=</span><span class="styled-by-prettify" style="color: #066;">5</span><span class="styled-by-prettify" style="color: #000;"> </span><span class="styled-by-prettify" style="color: #660;">\</span><span class="styled-by-prettify" style="color: #000;"><br> </span><span class="styled-by-prettify" style="color: #660;">--</span><span class="styled-by-prettify" style="color: #008;">with</span><span class="styled-by-prettify" style="color: #660;">-</span><span class="styled-by-prettify" style="color: #000;">libderiv</span><span class="styled-by-prettify" style="color: #660;">-</span><span class="styled-by-prettify" style="color: #000;">max</span><span class="styled-by-prettify" style="color: #660;">-</span><span class="styled-by-prettify" style="color: #000;">am1</span><span class="styled-by-prettify" style="color: #660;">=</span><span class="styled-by-prettify" style="color: #066;">4</span><span class="styled-by-prettify" style="color: #000;"> </span><span class="styled-by-prettify" style="color: #660;">\</span><span class="styled-by-prettify" style="color: #000;"><br> </span><span class="styled-by-prettify" style="color: #660;">--</span><span class="styled-by-prettify" style="color: #008;">with</span><span class="styled-by-prettify" style="color: #660;">-</span><span class="styled-by-prettify" style="color: #000;">cc</span><span class="styled-by-prettify" style="color: #660;">=</span><span class="styled-by-prettify" style="color: #080;">"$CC $CFLAGS"</span><span class="styled-by-prettify" style="color: #000;"> </span><span class="styled-by-prettify" style="color: #660;">\</span><span class="styled-by-prettify" style="color: #000;"><br> </span><span class="styled-by-prettify" style="color: #660;">--</span><span class="styled-by-prettify" style="color: #008;">with</span><span class="styled-by-prettify" style="color: #660;">-</span><span class="styled-by-prettify" style="color: #000;">cc</span><span class="styled-by-prettify" style="color: #660;">-</span><span class="styled-by-prettify" style="color: #000;">optflags</span><span class="styled-by-prettify" style="color: #660;">=</span><span class="styled-by-prettify" style="color: #080;">"$CFLAGS"</span><span class="styled-by-prettify" style="color: #000;"> </span><span class="styled-by-prettify" style="color: #660;">\</span><span class="styled-by-prettify" style="color: #000;"><br> </span><span class="styled-by-prettify" style="color: #660;">--</span><span class="styled-by-prettify" style="color: #008;">with</span><span class="styled-by-prettify" style="color: #660;">-</span><span class="styled-by-prettify" style="color: #000;">cxx</span><span class="styled-by-prettify" style="color: #660;">-</span><span class="styled-by-prettify" style="color: #000;">optflags</span><span class="styled-by-prettify" style="color: #660;">=</span><span class="styled-by-prettify" style="color: #080;">"$CXXFLAGS"</span><span class="styled-by-prettify" style="color: #000;"> </span><span class="styled-by-prettify" style="color: #660;">\</span><span class="styled-by-prettify" style="color: #000;"><br> </span><span class="styled-by-prettify" style="color: #660;">></span><span class="styled-by-prettify" style="color: #000;"> configure</span><span class="styled-by-prettify" style="color: #660;">.</span><span class="styled-by-prettify" style="color: #000;">log </span><span class="styled-by-prettify" style="color: #066;">2</span><span class="styled-by-prettify" style="color: #660;">>&</span><span class="styled-by-prettify" style="color: #066;">1</span><span class="styled-by-prettify" style="color: #000;"><br></span></font></div></code></div><div><br></div><div>to match the angular momentum values in the export command at the end of /PATH/TO/CP2K/tools/toolchain/scripts/install_libint.sh,</div><div><br></div><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"><font color="#004000" face="Arial" style="background-color: transparent;"><span class="styled-by-prettify" style="color: #008;">export</span><span class="styled-by-prettify" style="color: #000;"> CP_DFLAGS</span><span class="styled-by-prettify" style="color: #660;">=</span><span class="styled-by-prettify" style="color: #080;">"\${CP_DFLAGS} -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5"</span><span class="styled-by-prettify" style="color: #000;"><br></span></font></div></code></div><div><br></div><div>you'll need to change it back. You pass +1 of the AM values used to compile libint to CP2K. These values are supposed to be different.</div><div><br></div><div><br></div><div>On Wednesday, November 14, 2018 at 7:54:23 AM UTC-5, Golokesh Santra wrote:</div><blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><font face="arial, sans-serif" size="2">Hello,</font><div><font face="arial, sans-serif" size="2"> I was trying to run </font></div><div><font face="arial, sans-serif" size="2"><span style="color:rgb(0,0,0)">cp2k-6.1/tests/QS/regtest-<wbr>libxc/</span><span style="color:rgb(0,0,0)">H2O-hybrid-b3lyp_libxc.<wbr>inp. Which uses hybrid functional. </span></font></div><div><font face="arial, sans-serif" size="2"><span style="color:rgb(0,0,0)"><br></span></font></div><div><span style="color:rgb(0,0,0)"><font face="arial, sans-serif" size="2">But I am getting the following error:</font></span></div><div><span style="color:rgb(0,0,0)"><font face="arial, sans-serif" size="2"><br></font></span></div><div><font face="arial, sans-serif" size="2"><font color="#000000"><span>CP2K and libint were compiled with different LIBINT_MAX_AM. </span></font><br></font></div><div><font color="#000000" face="arial, sans-serif" size="2"><span><br></span></font></div><div><font face="arial, sans-serif" size="2"><font color="#000000"><span> To check the source of error I checked /</span></font><span style="color:rgb(0,0,0)">cp2k-6.1/tools/toolchain/<wbr>scripts/</span><span style="color:rgb(0,0,0)">install_libint.sh</span></font></div><div><span style="color:rgb(0,0,0)"><font face="arial, sans-serif" size="2"><br></font></span></div><div><font face="arial, sans-serif" size="2"><span style="color:rgb(0,0,0)">and </span><font color="#000000"><span>/</span></font><span style="color:rgb(0,0,0)">cp2k-6.1/arch/*.psmp .</span></font></div><div><span style="color:rgb(0,0,0)"><font face="arial, sans-serif" size="2"><br></font></span></div><div><font face="arial, sans-serif" size="2"><span style="color:rgb(0,0,0)">in both the places I have the same value of </span><font color="#000000"><span>LIBINT_MAX_AM.</span></font></font></div><div><font color="#000000" face="arial, sans-serif" size="2"><span><br></span></font></div><div><font color="#000000" face="arial, sans-serif" size="2"><span>What could be the possible solution of this problem.</span></font></div><div><font color="#000000" face="arial, sans-serif" size="2"><span><br></span></font></div><div><font color="#000000" face="arial, sans-serif" size="2"><span>Can any one help?</span></font></div><div><font color="#000000" face="arial, sans-serif" size="2"><span><br></span></font></div><div><font color="#000000" face="arial, sans-serif" size="2"><span>Thank you.</span></font></div><div><font color="#000000" face="arial, sans-serif" size="2"><span><br></span></font></div><div><font color="#000000" face="arial, sans-serif" size="2"><span>With regards,</span></font></div><div><font color="#000000" face="arial, sans-serif" size="2"><span>Golokeh Santra</span></font></div>
</div></blockquote></div>