<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=utf-8"> <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="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Dear Victor<o:p></o:p></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <ol style="margin-top:0cm" start="1" type="1"> <li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">The typical CPU and memory resources of a Windows PC usually do not allow for running several CP2K jobs concurrently and the installation of a job scheduler like slurm (if possible) might not be worth the effort. Alternatively, one can use the Linux shell feature for sending jobs into the background by appending “&” to the command. I have added some further hints to the wiki page how to launch a parallel run with mpiexec, hth.<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">I cannot assess if your assignment of the processes is correct. I suggest to run only the cp2k.sopt and cp2k.popt binaries. If you launch just cp2k.ssmp, it will start by default 12 threads on a Windows PC with a 6-core CPU and hyperthreading which will be quite inefficient.<o:p></o:p></span></li></ol> <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">Best<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">Matthias<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> <div id="mail-editor-reference-message-container"> <div> <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;font-family:"Aptos",sans-serif;color:black">From: </span></b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Victor Volkov <volkovskr@gmail.com><br> <b>Date: </b>Friday, 1 December 2023 at 13:03<br> <b>To: </b>cp2k@googlegroups.com <cp2k@googlegroups.com><br> <b>Subject: </b>Re: [CP2K:19618] graph compilation<o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Two issues:<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">1)<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">a chemistry student might need a short hint that it is possible to run several CP2K jobs on the same computer simultaneously<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">and how to do this<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">2)<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I have noticed that WSL-Ubuntu local installation runs the same job 6-times faster than when under Sygwin.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">At the same time (I would need to reconfirm this), Task Manager shows Vmmem (I think this is the WSL-Ubuntu util by cp2k) takes 6 times <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">more intense usage of CPU. This is a curious. difference - I attach an image.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Victor<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"><o:p> </o:p></span></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">On Fri, Dec 1, 2023 at 12:37 PM Krack Matthias <<a href="mailto:matthias.krack@psi.ch">matthias.krack@psi.ch</a>> wrote:<o:p></o:p></span></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="DE-CH" style="font-size:11.0pt">Dear Victor</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="DE-CH" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">I am glad that you could finally get graph work on your local Windows PC.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">I have further extended the <a href="https://www.cp2k.org/howto:compile_on_windows" target="_blank"> How to Compile CP2K on Windows</a> with the instructions to build also an MPI/OpenMP parallel CP2K (psmp) binary under Windows and with some further information and hints. The cp2k.psmp binary will provide better performance in case you have a larger number of CPU cores (more than 4) available.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">Best</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> <div id="m_-255837312642674025mail-editor-reference-message-container"> <div> <div style="border:none;border-top:solid windowtext 1.0pt;padding:3.0pt 0cm 0cm 0cm;border-color:currentcolor currentcolor"> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:72.0pt"> <b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">From: </span></b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black"><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Victor Volkov <<a href="mailto:volkovskr@gmail.com" target="_blank">volkovskr@gmail.com</a>><br> <b>Date: </b>Thursday, 30 November 2023 at 13:34<br> <b>To: </b><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:19604] graph compilation</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt">Dear Mathias:<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt">thank you for the kind reply with instructions.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt">I cd into <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt;font-family:Consolas">/github/cp2k/cp2k/exe/local/</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt;font-family:Consolas">and instructed</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt;font-family:Consolas">./cp2k.ssmp -</span><span lang="EN-US" style="font-size:11.0pt">v</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">The package printed its version and command format properly.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">Then, I copied into the same directory the files I generated while</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">following the Metadynamics tutorial</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt"><a href="https://www.cp2k.org/howto:biochem_qmmm" target="_blank">https://www.cp2k.org/howto:biochem_qmmm</a><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">and I edited the instruction from the tutorial as</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt">./graph.ssmp -cp2k -file METADYN-1.restart -out fes.dat<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">In return, the package started to print:</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt">**********************************************************************<br> FES| Parsing file: <METADYN-1.restart><br> **********************************************************************<br> FES| Parameters for FES:<br> FES| NDIM :: 1<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">etc.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">....</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">and after few minutes</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">the package produced the fes.dat file.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">Therefore, the proper performance of graph routing is confirmed.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">Thank you, dear Matthias!</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">Now, I understand how to approach and elaborate the usage of it further. </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">:-)</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">With best regards,</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">Victor</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt">On Thu, Nov 30, 2023 at 2:15 PM Krack Matthias <<a href="mailto:matthias.krack@psi.ch" target="_blank">matthias.krack@psi.ch</a>> wrote:<o:p></o:p></span></p> </div> <blockquote style="border:none;border-left:solid windowtext 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt;border-color:currentcolor currentcolor currentcolor rgb(204,204,204)"> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="DE-CH" style="font-size:11.0pt">Dear Victor</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="DE-CH" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">Thanks for testing.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">After running</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt;font-family:Consolas">make -j ARCH=local VERSION=ssmp</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">in </span><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas">“~/github/cp2k/cp2k/</span><span lang="EN-US" style="font-size:11.0pt">”</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">there should already be a “</span><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas">graph.ssmp</span><span lang="EN-US" style="font-size:11.0pt">” binary</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">in </span><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas">“~/github/cp2k/cp2k/exe/local/”</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">Is that the case and can you run</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt;font-family:Consolas">~/github/cp2k/cp2k/exe/local/cp2k.ssmp -</span><span lang="EN-US" style="font-size:11.0pt">v</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">and/or</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt;font-family:Consolas">~/github/cp2k/cp2k/exe/local/graph.ssmp</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">?</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <div id="m_-255837312642674025m_7937849610095387704mail-editor-reference-message-container"> <div> <div style="border:none;border-top:solid windowtext 1.0pt;padding:3.0pt 0cm 0cm 0cm;border-color:currentcolor"> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:108.0pt"> <b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">From: </span></b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black"><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Victor Volkov <<a href="mailto:volkovskr@gmail.com" target="_blank">volkovskr@gmail.com</a>><br> <b>Date: </b>Thursday, 30 November 2023 at 09:14<br> <b>To: </b><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:19598] graph compilation</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">Dear Matthias:<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">good morning.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> local installation is running properly <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> CP2K| version string: CP2K version 2023.2 (Development Version)<br> CP2K| source code revision number: git:845a3ae<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">Considering the given format to install<o:p></o:p></span></p> </div> <div> <pre style="margin-left:108.0pt">make -j ARCH=local VERSION=ssmp<o:p></o:p></pre> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">I cd into<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">github/cp2k/cp2k<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">and tried to compile graph instructing<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">make ARCH=local VERSION=ssmp fes<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">The package returned<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">*******************************<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">Discovering programs ...<br> Removing stale archives for ssmp ...<br> Resolving dependencies for ssmp ...<br> make -C /home/volkovskr/github/cp2k/cp2k/exts/dbcsr -f /home/volkovskr/github/cp2k/cp2k/exts/build_dbcsr/Makefile \<br> ARCHFILE=/home/volkovskr/github/cp2k/cp2k/arch/local.ssmp \<br> LIBDIR=/home/volkovskr/github/cp2k/cp2k/lib/local/ssmp/exts/dbcsr \<br> OBJDIR=/home/volkovskr/github/cp2k/cp2k/obj/local/ssmp/exts/dbcsr \<br> USE_ACCEL="" \<br> ACC="" \<br> ACCFLAGS=""<br> Removing stale archives ...<br> Resolving dependencies ...<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">********************************<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">However,<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">there is no any outcome:<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">content of the folder <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">github/cp2k/cp2k/local<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">is the same as before.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">There is graph.ssmp file there with its time creation when CP2K version 2023.2was compiled.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">It seems, under WLS, compiling graph is the same problematic as under Cygwin.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">I anticipate that graph-fes protocol is not your product.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">May be it could be possible to post this to the author.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">Thank you.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">With best regards.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">Victor<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">On Wed, Nov 29, 2023 at 8:29 PM Krack Matthias <<a href="mailto:matthias.krack@psi.ch" target="_blank">matthias.krack@psi.ch</a>> wrote:<o:p></o:p></span></p> </div> <blockquote style="border:none;border-left:solid windowtext 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt;border-color:currentcolor currentcolor currentcolor rgb(204,204,204)"> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span lang="DE-CH" style="font-size:11.0pt">Dear Victor</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span lang="DE-CH" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span lang="EN-US" style="font-size:11.0pt">I just created a small </span><span style="font-size:11.0pt"><a href="https://www.cp2k.org/howto:compile_on_windows" target="_blank"><span lang="EN-US">howto</span></a></span><span lang="EN-US" style="font-size:11.0pt"> for the installation of CP2K under Windows using the Windows System for Linux (WSL).</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span lang="EN-US" style="font-size:11.0pt">I will check this evening that howto on my old Win10 office PC at home, but any other tests are appreciated. I am pretty sure that there are at least some typos. This should also provide the “fes” (graph.ssmp) tool under Windows.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span lang="EN-US" style="font-size:11.0pt">HTH </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <div id="m_-255837312642674025m_7937849610095387704m_358116003189588462mail-editor-reference-message-container"> <div> <div style="border:none;border-top:solid windowtext 1.0pt;padding:3.0pt 0cm 0cm 0cm;border-color:currentcolor"> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:144.0pt"> <b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">From: </span></b><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt;font-family:"Aptos",sans-serif">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black"> <</span><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt;font-family:"Aptos",sans-serif">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">> on behalf of Victor Volkov <</span><span style="font-size:11.0pt"><a href="mailto:volkovskr@gmail.com" target="_blank"><span style="font-size:12.0pt;font-family:"Aptos",sans-serif">volkovskr@gmail.com</span></a></span><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">><br> <b>Date: </b>Sunday, 26 November 2023 at 14:21<br> <b>To: </b></span><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt;font-family:"Aptos",sans-serif">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black"> <</span><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt;font-family:"Aptos",sans-serif">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">><br> <b>Subject: </b>Re: [CP2K:19574] graph compilation</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt">> </span><span lang="EN-US" style="font-size:11.0pt">Did you consider instead of installing and using </span><span style="font-size:11.0pt"><a href="https://www.cp2k.org/howto:compile_on_windows_with_cygwin" target="_blank"><span lang="EN-US">CP2K with Cygwin</span></a></span><span lang="EN-US" style="font-size:11.0pt"> to use a Windows Subsystem for Linux (WSL) as suggested? </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">Dear Matthias:</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">I was working to try to install CP2K under WLS ubuntu.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">The standard protocol </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">using </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt">git clone --recursive <a href="https://github.com/cp2k/cp2k.git" target="_blank"> https://github.com/cp2k/cp2k.git</a> cp2k<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt">make ARCH=Darwin-gfortran VERSION=sopt<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">does not work - the installer is not universal: it cannot find directories, it cannot find gfortran.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">(Comparatively, miniconda and amber-tools are universal.)</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">However, on YouTube there is a description</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">to do</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">sudo apt install cp2k.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">This does work, but it installs the retired version 6.1</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">and it is not clear where its location, neither how to deal with it.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">Curiously, ubuntu tells that (wherever it is) it is popt.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">I never was able to compile popt under Cygwin.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">Somewhere on pc there is this cp2k.popt package, but it is not clear </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">if this can be used to generate </span> <span style="font-size:11.0pt">graph and how.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt">I will explore this: even the outdated dummy soft, still it might help to plot FES<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt">:-)<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt">Best,<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt">Victor<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span style="font-size:11.0pt">On Tue, Nov 21, 2023 at 12:49 PM Krack Matthias <<a href="mailto:matthias.krack@psi.ch" target="_blank">matthias.krack@psi.ch</a>> wrote:<o:p></o:p></span></p> </div> <blockquote style="border:none;border-left:solid windowtext 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt;border-color:currentcolor currentcolor currentcolor rgb(204,204,204)"> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="DE-CH" style="font-size:11.0pt">Dear Victor</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="DE-CH" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">Did you consider instead of installing and using </span><span style="font-size:11.0pt"><a href="https://www.cp2k.org/howto:compile_on_windows_with_cygwin" target="_blank"><span lang="EN-US">CP2K with Cygwin</span></a></span><span lang="EN-US" style="font-size:11.0pt"> to use a Windows Subsystem for Linux (WSL) as suggested? </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">Best</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <div id="m_-255837312642674025m_7937849610095387704m_358116003189588462m_-3102906595005309439mail-editor-reference-message-container"> <div> <div style="border:none;border-top:solid windowtext 1.0pt;padding:3.0pt 0cm 0cm 0cm;border-color:currentcolor"> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:180.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;color:black"> <</span><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;color:black">> on behalf of Victor Volkov <</span><span style="font-size:11.0pt"><a href="mailto:volkovskr@gmail.com" target="_blank"><span style="font-size:12.0pt">volkovskr@gmail.com</span></a></span><span style="font-size:12.0pt;color:black">><br> <b>Date: </b>Tuesday, 21 November 2023 at 09:40<br> <b>To: </b></span><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;color:black"> <</span><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;color:black">><br> <b>Subject: </b>Re: [CP2K:19535] graph compilation</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt">Dear Mattheas:<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt">while still trying to make fes, <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt">I managed to get this response<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt">$ make ARCH=Cygwin-x86_64-gfortran VERSION=sopt fes<br> Discovering programs ...<br> Version sopt is now an alias for ssmp with OMP_NUM_THREADS=1.<br> Removing stale archives for ssmp ...<br> Resolving dependencies for ssmp ...<br> make -C /cp2k2023/cp2k/exts/dbcsr -f /cp2k2023/cp2k/exts/build_dbcsr/Makefile \<br> ARCHFILE=/cp2k2023/cp2k/arch/Cygwin-x86_64-gfortran.ssmp \<br> LIBDIR=/cp2k2023/cp2k/lib/Cygwin-x86_64-gfortran/ssmp/exts/dbcsr \<br> OBJDIR=/cp2k2023/cp2k/obj/Cygwin-x86_64-gfortran/ssmp/exts/dbcsr \<br> USE_ACCEL="" \<br> ACC="" \<br> ACCFLAGS=""<br> Removing stale archives ...<br> Resolving dependencies ...<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt">However, <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt">I do not find any executable to be generated neither in<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt">cp2k\exe\Cygwin-x86_64-gfortran<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt">nor in<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt">cp2k\exe<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt">May be something is inconsistent about the ssmp file - below I provide its content.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt">Would you give a hint?<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt">Thank you.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt">Victor<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt">**************<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt">CC = gcc<br> CPP = <br> AR = ar -r<br> <br> FC = gfortran -fopenmp<br> LD = gfortran -fopenmp<br> <br> CFLAGS = -fopenmp -funroll-loops -ftree-vectorize -march=native -mtune=native <br> <br> DFLAGS = -D__GFORTRAN -D__FFTW3 -D__LIBINT -D__LIBXC -fopenmp<br> <br> FCFLAGS = -g -O2 -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS) -fopenmp<br> FCFLAGS = -ffree-form -ffree-line-length-none -fno-omit-frame-pointer<br> FCFLAGS += -I/usr/include -I/usr/local/include -I/libint-v2.6.0-cp2k-lmax-7/include <br> FCFLAGS += -fbacktrace -std=f2008 -Wl,--stack,4194304<br> <br> LDFLAGS = $(FCFLAGS) <br> <br> LIBS = -llapack -lblas -lint2 -lxc -lxcf03 -ldl -ldbghelp -lstdc++<br> LIBS += -lgsl -lz -ldl -lm -fopenmp -fopenmp-simd<br> LIBS += -L/usr/local/lib <br> LIBS += /lib/gcc/x86_64-pc-cygwin/7.4.0/libstdc++.a <br> LIBS += /lib/gcc/x86_64-pc-cygwin/7.4.0/libgomp.dll.a<br> LIBS += /lib/libgsl.dll.a /lib/libmpi.dll.a <br> LIBS += /lib/liblapack.dll.a /lib/libblas.dll.a /lib/libhdf5.dll.a /lib/libhdf5_hl.dll.a <br> LIBS += /lib/libfftw3.dll.a /lib/libfftw3_omp.dll.a /lib/libfftw3_threads.dll.a -llapack -lblas <br> LIBS += /lib/libfftw3f.dll.a /lib/libfftw3f_omp.dll.a /lib/libfftw3f_threads.dll.a<br> LIBS += /lib/libfftw3l.dll.a /lib/libfftw3l_omp.dll.a /lib/libfftw3l_threads.dll.a<br> LIBS += /usr/local/lib/libint2.a /usr/local/lib/libfftw3.a /usr/local/lib/libfftw3_threads.a<br> LIBS += /usr/local/lib/libxc.a /usr/local/lib/libxcf03.a /usr/local/lib/libxcf90.a<br> <br> OBJECTS_ARCHITECTURE = machine_gfortran.o <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt">On Thu, Jul 6, 2023 at 8:29 PM Krack Matthias <<a href="mailto:matthias.krack@psi.ch" target="_blank">matthias.krack@psi.ch</a>> wrote:<o:p></o:p></span></p> </div> <blockquote style="border:none;border-left:solid windowtext 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt;border-color:currentcolor currentcolor currentcolor rgb(204,204,204)"> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span lang="EN-US" style="font-size:11.0pt">That should work, Victor. No clue, why it doesn’t create graph.<VERSION>.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span lang="EN-US" style="font-size:11.0pt">Do you have any file in exe/Linux…/ ?</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span lang="EN-US" style="font-size:11.0pt">Does</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span style="font-size:11.0pt">make ARCH=Linux-x86-64-gfortran VERSION=sopt </span> <span lang="EN-US" style="font-size:11.0pt">execlean<br> </span><span style="font-size:11.0pt">make ARCH=Linux-x86-64-gfortran VERSION=sopt</span><span lang="EN-US" style="font-size:11.0pt"> fes</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:180.0pt"> <span lang="EN-US" style="font-size:11.0pt">trigger any compiler/linker output?</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <div id="m_-255837312642674025m_7937849610095387704m_358116003189588462m_-3102906595005309439m_5969571670270239734mail-editor-reference-message-container"> <div> <div style="border:none;border-top:solid windowtext 1.0pt;padding:3.0pt 0cm 0cm 0cm;border-color:currentcolor"> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:216.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;color:black"> <</span><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;color:black">> on behalf of Victor Volkov <</span><span style="font-size:11.0pt"><a href="mailto:volkovskr@gmail.com" target="_blank"><span style="font-size:12.0pt">volkovskr@gmail.com</span></a></span><span style="font-size:12.0pt;color:black">><br> <b>Date: </b>Thursday, 6 July 2023 at 19:18<br> <b>To: </b></span><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;color:black"> <</span><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;color:black">><br> <b>Subject: </b>Re: [CP2K:19070] graph compilation</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span style="font-size:11.0pt">This runs make, indeed,<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span style="font-size:11.0pt">but it seems an idle run:<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span style="font-size:11.0pt">I do not see neither fes.sopt nor graph.sopt <o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span style="font-size:11.0pt">to be generated in the exe directory.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span style="font-size:11.0pt">:-)<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span style="font-size:11.0pt">Victor<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span style="font-size:11.0pt">On Thu, Jul 6, 2023 at 7:59 PM Krack Matthias <<a href="mailto:matthias.krack@psi.ch" target="_blank">matthias.krack@psi.ch</a>> wrote:<o:p></o:p></span></p> </div> <blockquote style="border:none;border-left:solid windowtext 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt;border-color:currentcolor currentcolor currentcolor rgb(204,204,204)"> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span lang="EN-US" style="font-size:11.0pt">Dear Victor</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span lang="EN-US" style="font-size:11.0pt">Try just</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span style="font-size:11.0pt">make ARCH=Linux-x86-64-gfortran VERSION=sopt</span><span lang="EN-US" style="font-size:11.0pt"> fes</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span lang="EN-US" style="font-size:11.0pt">HTH</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:216.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <div id="m_-255837312642674025m_7937849610095387704m_358116003189588462m_-3102906595005309439m_5969571670270239734m_-1231280628860174380mail-editor-reference-message-container"> <div> <div style="border:none;border-top:solid windowtext 1.0pt;padding:3.0pt 0cm 0cm 0cm;border-color:currentcolor"> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:252.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;color:black"> <</span><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;color:black">> on behalf of Victor Volkov <</span><span style="font-size:11.0pt"><a href="mailto:volkovskr@gmail.com" target="_blank"><span style="font-size:12.0pt">volkovskr@gmail.com</span></a></span><span style="font-size:12.0pt;color:black">><br> <b>Date: </b>Thursday, 6 July 2023 at 18:46<br> <b>To: </b></span><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;color:black"> <</span><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;color:black">><br> <b>Subject: </b>Re: [CP2K:19069] graph compilation</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span style="font-size:11.0pt">Dear Matthias:<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span style="font-size:11.0pt">good evening.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span style="font-size:11.0pt">Sorry to bother in the graph compilation.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span style="font-size:11.0pt">Having the CP2K response, as I copy below, <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span style="font-size:11.0pt">what should I add to the arch file<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span style="font-size:11.0pt">...<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span style="font-size:11.0pt">or something else?<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span style="font-size:11.0pt">Thank you.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span style="font-size:11.0pt">Best,<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span style="font-size:11.0pt">Victor<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span style="font-size:11.0pt">$ make fes.sopt ARCH=Linux-x86-64-gfortran VERSION=sopt<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span style="font-size:11.0pt">Discovering programs ...<br> make: *** No rule to make target 'fes.sopt'. Stop.<o:p></o:p></span></p> </div> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span style="font-size:11.0pt">On Wed, Jun 28, 2023 at 10:22 AM Krack Matthias <<a href="mailto:matthias.krack@psi.ch" target="_blank">matthias.krack@psi.ch</a>> wrote:<o:p></o:p></span></p> </div> <blockquote style="border:none;border-left:solid windowtext 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt;border-color:currentcolor currentcolor currentcolor rgb(204,204,204)"> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span lang="DE-CH" style="font-size:11.0pt">Hi Victor</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span lang="DE-CH" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span lang="EN-US" style="font-size:11.0pt">The binary graph.<VERSION> is created by default when CP2K is built. So, you should find it after a successful CP2K build in the folder cp2k/exe/<ARCH>/ where also the cp2k binary is stored. You can create it selectively via the make target “fes”, e.g. by “make ARCH=… VERSION=… fes”.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span lang="EN-US" style="font-size:11.0pt">HTH</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:252.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <div id="m_-255837312642674025m_7937849610095387704m_358116003189588462m_-3102906595005309439m_5969571670270239734m_-1231280628860174380m_-591903662658027893mail-editor-reference-message-container"> <div> <div style="border:none;border-top:solid windowtext 1.0pt;padding:3.0pt 0cm 0cm 0cm;border-color:currentcolor"> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:288.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;color:black"> <</span><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;color:black">> on behalf of Victor Volkov <</span><span style="font-size:11.0pt"><a href="mailto:volkovskr@gmail.com" target="_blank"><span style="font-size:12.0pt">volkovskr@gmail.com</span></a></span><span style="font-size:12.0pt;color:black">><br> <b>Date: </b>Tuesday, 27 June 2023 at 21:14<br> <b>To: </b>cp2k <</span><span style="font-size:11.0pt"><a href="mailto:cp2k@googlegroups.com" target="_blank"><span style="font-size:12.0pt">cp2k@googlegroups.com</span></a></span><span style="font-size:12.0pt;color:black">><br> <b>Subject: </b>[CP2K:18999] graph compilation</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <span style="font-size:11.0pt">Dear developers:<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <span style="font-size:11.0pt">sorry to bother.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <span style="font-size:11.0pt">CP2K instructs that graph.sopt should be compiled on its own.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <span style="font-size:11.0pt">I found three F-files on git, and copied them<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <span style="font-size:11.0pt">and placed into created graph directory.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <span style="font-size:11.0pt">When I tried to use gfortran, it started but with errors: please, see below.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <span style="font-size:11.0pt">If possible, would you hint how to compile this tool?<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <span style="font-size:11.0pt">I run under both, Cygwin and WLS-Ubuntu.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <span style="font-size:11.0pt">Thank you.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <span style="font-size:11.0pt">Victor<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <span style="font-size:11.0pt"> gfortran graph.f -o graph.sopt<br> graph.f:18:1:<br> PROGRAM graph<br> 1<br> Error: Non-numeric character in statement label at (1)<br> graph.f:18:1:<br> PROGRAM graph<br> 1<br> Error: Unclassifiable statement at (1)<o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> </div> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:288.0pt"> <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 <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/cae741a5-467d-4b38-a830-e324aeeb1b96n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> 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