<div dir="ltr"><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/0357461ba9ff451b3fc438fde800db5946269ad8.png?u=1287386"><div></div>Hello Sir,<div>The cp2k installed in our cluster is 5.1 version, which is installed using open mpi and compiled with gcc compiler.</div><div><br></div><div>Thank you.<br><br><br><br><div class="mt-signature">
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</div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jan 25, 2018 at 2:46 AM, Alfio Lazzaro <span dir="ltr"><<a href="mailto:alfio....@gmail.com" target="_blank">alfio....@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear ...<div>I'm not sure I have understood your question... Do you have a compiled version of CP2K and you want to run it? If so, then it depends on how it is compiled... For a static linking, you probably don't need any Intel compiler. If you mean to install a new version of CP2K on your cluster, then you can use GNU compiler. Take a look at</div><div><br></div><div><a href="https://www.cp2k.org/howto:compile" target="_blank">https://www.cp2k.org/howto:<wbr>compile</a><br></div><div><br></div><div>As example of arch file for the compilation, you can take a look at the files we use for testing CP2K, e.g. </div><div><br></div><div><a href="https://www.cp2k.org/static/regtest/trunk/uzh-opt5/Linux_gnu-4.9.2_mkl-11.2.1.popt.out" target="_blank">https://www.cp2k.org/static/<wbr>regtest/trunk/uzh-opt5/Linux_<wbr>gnu-4.9.2_mkl-11.2.1.popt.out</a><br></div><div><br></div><div>The arch file is at the top of the log.</div><div><br></div><div>Cheers,</div><div><br></div><div>Alfio</div><div><div class="h5"><div><br><br>Il giorno mercoledì 24 gennaio 2018 06:49:35 UTC+1, <a href="mailto:cy16...@nitk.edu.in" target="_blank">cy16...@nitk.edu.in</a> 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 all,<div><br></div><div>1) I have a doubt, Is Intel compiler necessary/required to run the cp2k since it is a licensed version..?? but we have open mpi installed in our cluster...</div><div>Actually, i am referring to the file <a href="http://portal.hpcwales.co.uk/wordpress/wp-content/uploads/2017/07/Lab_Worksheet_CP2K_SLURM.pdf" rel="nofollow" target="_blank">http://portal.hpcwales.co<wbr>.uk/wordpress/wp-content/uploa<wbr>ds/2017/07/Lab_Worksheet_CP2K_<wbr>SLURM.pdf</a> , where in page 2 it has stated that example files are also given. but i am unable to understand this..</div><div><br></div><div>Any suggestions are highly appreciated... </div></div></blockquote></div></div></div></div><div class="HOEnZb"><div class="h5">
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