<div>Dear Ahmed,</div><div><br /></div><div>First, download the code (see https://www.cp2k.org/download), then compile the toolchain (run the script /your/cp2k/directory/tools/toolchain/install_cp2k_toolchain.sh) and follow the final instructions of the toolchain script. If you have to rely on the compilers and basic libraries of the cluster/supercomputing maintainers, CP2K requires an Intel or GCC compiler (version 8 onwards). Otherwise, call the toolchain script with the "--install-all" flag. For further help with the toolchain, consult its help by appending the "-h" flag. In case of further issues, ask the google group as certain hardware/software configurations require special treatment. You may also just source the respective generic arch file in the cp2k/arch directory while all required modules are loaded.<br /></div><div><br /></div><div>HTH</div><div>Frederick<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Ahmed bowba Sidi schrieb am Samstag, 28. Oktober 2023 um 12:38:50 UTC+2:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Thank you Frederick for your helpful replay <div>How can I compile</div>CP2K <div class="gmail_quote"><div dir="auto" class="gmail_attr">Le vendredi 27 octobre 2023 à 23:05:04 UTC+1, Frederick Stein a écrit :<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<span>Dear Ahmed,<br>
<br>
The BANDSTRUCTURE section is only available in the CP2K trunk (see<br>
<a rel="noreferrer noopener nofollow" href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/BANDSTRUCTURE.html" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/BANDSTRUCTURE.html&source=gmail&ust=1698579301446000&usg=AOvVaw1dBegRxrmFk1004gD5stZF">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/BANDSTRUCTURE.html</a> <br>
for the current manual and<br>
</span><a href="https://manual.cp2k.org/cp2k-2023_2-branch/index.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://manual.cp2k.org/cp2k-2023_2-branch/index.html&source=gmail&ust=1698579301446000&usg=AOvVaw3Q-s-EDzfwNRVQIkWFuXpA">https://manual.cp2k.org/cp2k-2023_2-branch/index.html</a> <span>for the manual of <br>
version 2023.2). If you want to use this section, you will have to compile <br>
CP2K yourself from the master trunk.<br>
<br>
HTH<br>
<br>
Frederick</span>
<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Ahmed bowba Sidi schrieb am Freitag, 27. Oktober 2023 um 15:39:10 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hill </div><div>please help me to solve this proble</div>Possible matches for unknown subsection <br><br> BANDSTRUCTURE<br><br> subsection FIT_CHARGE in section %__ROOT__%FORCE_EVAL%PROPERTIES score: 100<br> enum BAND_STRUCTURE in section %__ROOT__%FORCE_EVAL%DFT%TRANSPORT for keyword CONTACT_FILLING score: 99<br> subsection BAND_STRUCTURE in section %__ROOT__%FORCE_EVAL%DFT%PRINT score: 99<br> subsection LINRES in section %__ROOT__%FORCE_EVAL%PROPERTIES score: 99<br> subsection ATOMIC in section %__ROOT__%FORCE_EVAL%PROPERTIES score: 99<br><br> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ unknown subsection BANDSTRUCTURE of section PROPERTIES *<br> * | *<br> * O/| *<br> * /| | *<br> * / \ input/input_parsing.F:187 *<br> *******************************************************************************<br><br><br> ===== Routine Calling Stack ===== <br><br> 4 section_vals_parse<br> 3 section_vals_parse<br> 2 section_vals_parse<br> 1 read_input<br>--------------------------------------------------------------------------<br>MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD<br>with errorcode 1.<br><br>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>You may or may not see output from other processes, depending on<br>exactly when Open MPI kills them.<br></blockquote></div></blockquote></div></blockquote></div>
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