<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=Windows-1252"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Did you try already to use “srun” instead of “mpiexec” with slurm?<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">make -</span><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">j 40</span><span style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> ARCH=local_cuda VERSION=psmp </span><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">TESTOPTS=’--mpiexec srun’ </span><span style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">test<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Sebastian Muraru <sebmuraru@gmail.com><br> <b>Date: </b>Thursday, 26 January 2023 at 13:54<br> <b>To: </b>cp2k <cp2k@googlegroups.com><br> <b>Subject: </b>[CP2K:18388] Cp2K SLURM Install and Test<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hi,<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I have now attempted to install cp2k on a slurm HPC with K40ms.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I used:<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><i><span style="font-size:11.0pt">./install_cp2k_toolchain.sh --with-openmpi=system --with-openblas --enable-cuda --gpu-ver=K40 --with-cmake=system --with-libxc --with-pexsi=no --with-ptscotch=no --with-superlu=no --with-quip --with-plumed --with-elpa=no --with-sirius=no --with-libxsmm --with-fftw=system </span></i><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Also, using <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><i><span style="font-size:11.0pt">---------------------------- Modules -------------------------------------<br> Currently Loaded Modulefiles:<br> 1) libraries/cuda-11.4 2) mpi/openmpi-x86_64 3) pmi/pmix-x86_64 </span></i><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Installation works fine, no errors reported for local_cuda psmp.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Then I tried the testing:<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><i><span style="font-size:11.0pt">make -j 40 ARCH=local_cuda VERSION=psmp test</span></i><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I guess it never properly starts. I have attached the output I get in a text file here.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Could anyone highlight a possible cause? Is it in the manner I might have used "salloc" / "srun" on SLURM?<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Thanks!<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to </span><a href="mailto:cp2k+unsubscribe@googlegroups.com"><span style="font-size:11.0pt">cp2k+unsubscribe@googlegroups.com</span></a><span style="font-size:11.0pt">.<br> To view this discussion on the web visit </span><a href="https://groups.google.com/d/msgid/cp2k/0afb597f-359d-4c1d-bece-56286386ae2cn%40googlegroups.com?utm_medium=email&utm_source=footer"><span style="font-size:11.0pt">https://groups.google.com/d/msgid/cp2k/0afb597f-359d-4c1d-bece-56286386ae2cn%40googlegroups.com</span></a><span style="font-size:11.0pt">.<o:p></o:p></span></p> </div> </body> </html> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB08279262CD754217B8C29B14F4CF9%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB08279262CD754217B8C29B14F4CF9%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />