<div dir="ltr">Ciao Daniele,<div>The problem is that (as the message says) CP2K was compiled with a given set of Angular momentum values for LIBINT, for instance:</div><div><br></div><div>-D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5<br></div><div><br></div><div>while the package LIBINT was compiled with a different set of values (usually higher values). Therefore, this is not a bug on CP2K, rather a compilation error on the debian packages.</div><div>I don't know about the debian package, my assumption is that libint is shared between several packages, which can use different AM values.</div><div>You should better refer to Debian people on how to solve the problem...<br></div><div><br></div><div>Alfio</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br><br>Il giorno giovedì 3 maggio 2018 19:20:33 UTC+2, Daniele Fontanari ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hello everyone,<br><br>On my university cluster I have CP2K installed (by the admins using the packaged version for debian I think, I'm having problems to do it by source) and If I try to run the test "QS/regtest-hybrid-1/H2O-<wbr>hybrid-pbe0.inp" I get the error in the title (and the same if try to generate a simple input using pbe0)<br><br>I can provide more informations if you tell me which command to run, for the moment:<br><br>$dpkg-query -l | grep -e "libint" -e "cp2k"<br>ii  cp2k                          <wbr>         4.1-1+b1                      <wbr>    amd64        Ab Initio Molecular Dynamics<br>ii  cp2k-data                     <wbr>         4.1-1                         <wbr>    all          Ab Initio Molecular Dynamics (data files)<br>ii  libint1                       <wbr>         1.1.6-2+b1                    <wbr>    amd64        Evaluate the integrals in modern atomic and molecular theory<br><br>and the header in the output file reads:<br><br> DBCSR| Multiplication driver                        <wbr>                       BLAS<br> DBCSR| Multrec recursion limit                         <wbr>                     512<br> DBCSR| Multiplication stack size                          <wbr>                 1000<br> DBCSR| Maximum elements for images                        <wbr>            UNLIMITED<br> DBCSR| Multiplicative factor virtual images                        <wbr>           1<br> DBCSR| Randmat seed                          <wbr>                          12341313<br> DBCSR| Multiplication size stacks                        <wbr>                     3<br> DBCSR| Number of 3D layers                        <wbr>                       SINGLE<br> DBCSR| Use MPI memory allocation                    <wbr>                          T<br> DBCSR| Use RMA algorithm                     <wbr>                              <wbr>   F<br> DBCSR| Use Communication thread                        <wbr>                       T<br> DBCSR| Communication thread load                          <wbr>                   87<br>...<br>...<br>...<br> CP2K| version string:                       <wbr>                   CP2K version 4.1<br> CP2K| source code revision number:                       <wbr>             svn:17462<br> CP2K| cp2kflags: libint fftw3 libxc elpa3 parallel mpi3 scalapack              <br> CP2K| is freely available from                          <wbr>  <a href="https://www.cp2k.org/" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGfVcO-N5NB7N3TAEnS5gfaeLhNAA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGfVcO-N5NB7N3TAEnS5gfaeLhNAA';return true;">https://www.cp2k.org/</a><br> CP2K| Program compiled at                          Fri Mar 17 00:36:25 UTC 2017<br> CP2K| Program compiled on                            <wbr>                x86-ubc-01<br> CP2K| Program compiled for                           <wbr>     Linux-x86_64-gfortran<br> CP2K| Data directory path                          <wbr>             /usr/share/cp2k<br> CP2K| Input file name                          <wbr>             H2O-hybrid-pbe0.inp<br><br>I was wondering if the error is known/fixed (I really think that the admins just installed cp2k without compiling it by hand through the package manager) so it might be sufficient to re-download it or if there is a possible workaround?<br><br>Cheers<br><br>Daniele <br></div></blockquote></div></div>