<div dir="ltr"><div><div><div><div><div>Dear Megha,<br><br></div> My solution was:<br><br> !XC_HYB_MGGA_X_M11,&<br> XC_MGGA_X_M11,&<br><br><br> !XC_MGGA_X_MS2H,&<br> XC_HYB_MGGA_X_MS2H,&<br><br></div>ie commenting out the previous line and inserting the latter. This is what is demonstrated already in the post Davide sent,<br><br><a href="https://groups.google.com/forum/#!searchin/cp2k/xc_libxc_wrap.F/cp2k/XRLZsbmV7Hs/kdA5o1uJBwAJ">https://groups.google.com/forum/#!searchin/cp2k/xc_libxc_wrap.F/cp2k/XRLZsbmV7Hs/kdA5o1uJBwAJ</a><br><br></div> I have noticed that in the git version of libxc the developers have many more changes, I had to stick to a version from the first half of August in order to avoid many more of such errors - or some new ones.<br><br></div> Greetings from Paris,<br><br></div> apsi<br><br></div><div class="gmail_extra"><br><div class="gmail_quote">2016-09-17 1:42 GMT+02:00 Megha Anand <span dir="ltr"><<a href="mailto:meghaan...@gmail.com" target="_blank">meghaan...@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><span class="">Dear Davide,<div><br></div><div>What modifications you did in the src/xc/xc_libxc_wrap.F before compilation? I am getting the following error and I do not know how to fix this. Please help. Thanks,</div><div>Megha</div><div><br></div></span><div><span class=""><p style="margin-top:1em;margin-bottom:1em"><font color="#999999">/home/megha/programs/cp2k-3.0/<wbr>src/xc/xc_libxc_wrap.F:58.65:</font></p><p style="margin-top:1em;margin-bottom:1em"><font color="#999999"><br></font></p><p style="margin-top:1em;margin-bottom:1em"><font color="#999999"> XC_HYB_GGA_X_N12_SX,&</font></p><p style="margin-top:1em;margin-bottom:1em"><font color="#999999"> 1</font></p><p style="margin-top:1em;margin-bottom:1em"><font color="#999999">Error: Symbol 'xc_hyb_mgga_x_m11' referenced at (1) not found in module 'libxc_funcs_m'</font></p><p style="margin-top:1em;margin-bottom:1em"><font color="#999999">/home/megha/programs/cp2k-3.0/<wbr>src/xc/xc_libxc_wrap.F:65.61:</font></p><p style="margin-top:1em;margin-bottom:1em"><font color="#999999"><br></font></p><p style="margin-top:1em;margin-bottom:1em"><font color="#999999"> XC_MGGA_X_M11_L,&</font></p><p style="margin-top:1em;margin-bottom:1em"><font color="#999999"> 1</font></p><p style="margin-top:1em;margin-bottom:1em"><font color="#999999">Error: Symbol 'xc_mgga_x_ms2h' referenced at (1) not found in module 'libxc_funcs_m'</font></p><p style="margin-top:1em;margin-bottom:1em"><font color="#999999">mpif90 -c -D__FFTW3 -D__LIBINT -D__LIBXC3 -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 -D__parallel -D__SCALAPACK -O2 -ffast-math -ffree-form -ffree-line-length-none -ftree-vectorize -funroll-loops -mtune=native -I/include -I/share/apps/fftw/include/ -I/home/megha/programs/libint-<wbr>2.0.3-stable/include -I/home/megha/programs/libxc-3<wbr>.0.0/include -D__COMPILE_ARCH="\"Linux-x86-<wbr>64-gfortran\"" -D__COMPILE_DATE="\"Fri Sep 16 15:53:44 EDT 2016\"" -D__COMPILE_HOST="\"<a href="http://artaxerxes.mit.edu/" rel="nofollow" target="_blank">artaxerxes<wbr>.mit.edu</a>\"" -D__COMPILE_REVISION="\"svn:16<wbr>458\"" -D__DATA_DIR="\"/home/megha/pr<wbr>ograms/cp2k-3.0/data\"" -D__SHORT_FILE__="\"input/cp_l<wbr>inked_list_real.F\"" /home/megha/programs/cp2k-3.0/<wbr>src/input/cp_linked_list_real.<wbr>F </font></p><p style="margin-top:1em;margin-bottom:1em"><font color="#999999">mpif90 -c -D__FFTW3 -D__LIBINT -D__LIBXC3 -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 -D__parallel -D__SCALAPACK -O2 -ffast-math -ffree-form -ffree-line-length-none -ftree-vectorize -funroll-loops -mtune=native -I/include -I/share/apps/fftw/include/ -I/home/megha/programs/libint-<wbr>2.0.3-stable/include -I/home/megha/programs/libxc-3<wbr>.0.0/include -D__COMPILE_ARCH="\"Linux-x86-<wbr>64-gfortran\"" -D__COMPILE_DATE="\"Fri Sep 16 15:53:44 EDT 2016\"" -D__COMPILE_HOST="\"<a href="http://artaxerxes.mit.edu/" rel="nofollow" target="_blank">artaxerxes<wbr>.mit.edu</a>\"" -D__COMPILE_REVISION="\"svn:16<wbr>458\"" -D__DATA_DIR="\"/home/megha/pr<wbr>ograms/cp2k-3.0/data\"" -D__SHORT_FILE__="\"input/cp_l<wbr>inked_list_logical.F\"" /home/megha/programs/cp2k-3.0/<wbr>src/input/cp_linked_list_logic<wbr>al.F </font></p></span><p style="margin-top:1em;margin-bottom:1em"><font color="#999999">make[3]: *** [xc_libxc_wrap.o] Error 1</font></p><p style="margin-top:1em;margin-bottom:1em"><font color="#999999">make[3]: *** Waiting for unfinished jobs....</font></p><span class=""><p style="margin-top:1em;margin-bottom:1em"><font color="#999999">make[2]: *** [all] Error 2</font></p><p style="margin-top:1em;margin-bottom:1em"><font color="#999999">make[1]: *** [popt] Error 2</font></p><p style="margin-top:1em;margin-bottom:1em"><font color="#999999">make: *** [all] Error 2</font></p></span></div><span class=""><div><font color="#999999"><br></font></div><div><font color="#999999"><br></font></div><div><font color="#999999"><br></font></div><div><font color="#999999"><br></font></div><div><font color="#999999"><br></font></div><div><font color="#999999"><br></font></div><br>On Sunday, May 15, 2016 at 5:35:55 AM UTC-4, David T wrote:</span><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><span class=""><br>No i didn't.<br>I've done it now and that problem is fixed. <br><br></span><span class="">just for completeness of info and to help other users, before having cp2k compiled with libxc3 I also had to modify src/xc/xc_libxc_wrap.F as explained here:<br><br><a href="https://groups.google.com/" target="_blank">https://groups.google.com/</a>foru<wbr>m/#!searchin/cp2k/xc_libxc_<wbr>wrap.F/cp2k/XRLZsbmV7Hs/kdA5o1<wbr>uJBwAJ<br><br></span>Many Thanks<br>Davide<br><br><br></div></blockquote></div><div class="HOEnZb"><div class="h5">
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